| 16-O-Methylcafestol | Not Available | PHUB000001 | 1 | 330.219494826 | C21H30O3 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | BDVVNPOGDNWUOI-VVHJISIGSA-N | | [(1S,4S,12S,13R,16S,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methanol | 330.468 | 7.30e-03 g/l | 3.64 | -4.66 | InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16+,18-,19+,20-,21-/m0/s1 | CO[C@]1(CO)C[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3 | -2.729103849493244 | 14.358205957739798 | Coffee / Green robusta coffee / Roasted coffee / Robusta coffee | | | Show Entry |
| 3'-O-beta-D-glucopyranosyl-2'-O-isovaleryl-2beta-(2-desoxy-atractyligenin)-beta-D-glucopyranoside | Not Available | PHUB000002 | 2 | 728.361921103 | C36H56O15 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | DOYDQNQLCHBFDK-KSEREDHQSA-N | | (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-{[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid | 728.829 | 1.16e+00 g/l | -0.08 | -2.80 | InChI=1S/C36H56O15/c1-15(2)9-24(39)50-30-29(51-33-28(43)27(42)25(40)21(13-37)48-33)26(41)22(14-38)49-34(30)47-18-10-19(32(45)46)20-7-8-36-11-17(16(3)31(36)44)5-6-23(36)35(20,4)12-18/h15,17-23,25-31,33-34,37-38,40-44H,3,5-14H2,1-2,4H3,(H,45,46)/t17-,18-,19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+,33+,34?,35-,36-/m1/s1 | [H][C@]12C[C@@]3(CC[C@]4([H])[C@@H](C[C@H](C[C@@]4(C)[C@]3([H])CC1)OC1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1OC(=O)CC(C)C)C(O)=O)[C@@H](O)C2=C | -0.7380456232170344 | 4.043988347402118 | Coffee | | | Show Entry |
| Atractyligenin | Not Available | PHUB000003 | 3 | 320.198759382 | C19H28O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | 2,15-Dihydroxy-18-nor-16-kauren-19-oic acid | | YRHWUYVCCPXYMB-JIMOHSCASA-N | 10391-47-6 | (1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid | 320.429 | 7.44e-01 g/l | 1.80 | -2.63 | InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,15+,16+,18-,19-/m1/s1 | [H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)C[C@H]2C(O)=O)C(=C)[C@@H]4O | -0.7380403608206755 | 4.586914603255659 | Coffee / Robusta coffee | | | Show Entry |
| Atractyligenin (2-O-beta-glucopyranosyl-) | Not Available | PHUB000004 | 4 | 480.272318248 | C26H40O8 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | YEAZCNLETNYACR-DRBRKHBCSA-N | | (1R,4R,5R,7R,9R,10S,13R,15S)-7-{[(3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid | 480.598 | 1.02e+00 g/l | 0.46 | -2.67 | InChI=1S/C26H40O8/c1-12-14-4-5-19-25(3)10-15(33-24-21(29)13(2)20(28)18(11-27)34-24)8-16(23(31)32)17(25)6-7-26(19,9-14)22(12)30/h13-22,24,27-30H,1,4-11H2,2-3H3,(H,31,32)/t13-,14+,15+,16+,17+,18+,19-,20-,21+,22-,24?,25+,26+/m0/s1 | [H][C@]12C[C@@]3(CC[C@]4([H])[C@@H](C[C@H](C[C@@]4(C)[C@]3([H])CC1)OC1O[C@H](CO)[C@@H](O)[C@H](C)[C@H]1O)C(O)=O)[C@@H](O)C2=C | -0.7378413365816456 | 4.331855044029375 | Coffee | | | Show Entry |
| Atractyloside | Not Available | PHUB000005 | 5 | 726.222727749 | C30H46O16S2 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | Attrattiloside; Potassium atractylate | | FYQXODZRNSCOTR-UHFFFAOYSA-N | 17754-44-8 | | 726.8 | | | | InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41) | CC(C)CC(=O)OC1C(OC2CC(C3CCC45CC(CCC4C3(C)C2)C(=C)C5O)C(O)=O)OC(CO)C(OS(O)(=O)=O)C1OS(O)(=O)=O | | | Coffee / Roasted coffee | | | Show Entry |
| Cafestol | Not Available | PHUB000006 | 6 | 316.203844762 | C20H28O3 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | (−)-cafestol; Cafesterol | | DNJVYWXIDISQRD-JTSSGKSMSA-N | 469-83-0 | (1S,4S,12S,13R,16S,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-ol | 316.441 | 1.80e-02 g/l | 3.04 | -4.24 | InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15+,17-,18+,19-,20-/m0/s1 | C[C@@]12CCC3=C(C=CO3)[C@H]1CC[C@@]13C[C@H](CC[C@@H]21)[C@@](O)(CO)C3 | -2.7454146697920976 | 13.685426593369503 | Arabica coffee / Arabica coffee oil / Coffee / Robusta coffee | Cafestol (2-hydroxy-, 3,4-epoxide, glutathione conjugate) / Cafestol (2-hydroxy-) / Cafestol (2-hydroxy-,3,4-epoxide) / Cafestol glucuronide / Cafestol sulfate / Cafestol | | Show Entry |
| Carboxyatractyloside | Not Available | PHUB000007 | 7 | 770.212556989 | C31H46O18S2 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | AQFATIOBERWBDY-LNQSNDDKSA-N | | (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid | 770.81 | 2.39e+00 g/l | -0.44 | -2.51 | InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1 | CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C@@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O | -0.6863997970983317 | -2.2947555587453943 | Coffee | | | Show Entry |
| Carnosol | Not Available | PHUB000008 | 8 | 330.183109317 | C20H26O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | Picrosalvin | | XUSYGBPHQBWGAD-PJSUUKDQSA-N | | | 330.424 | 3.95e-02 g/l | 4.35 | -3.92 | InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1 | CC(C)C1=CC2=C(C(O)=C1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O | | | Basil / Common oregano / Common sage / Common thyme / Rosemary / Rosemary tea / White sage (Salvia apiana) | | | Show Entry |
| Ineketone | Not Available | PHUB000009 | 9 | 318.219494826 | C20H30O3 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | BWRPYSJNBVBIRP-FLFBIERCSA-N | | | 318.457 | 4.91e-02 g/l | 2.71 | -3.81 | InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1 | CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O | | | Rice | | | Show Entry |
| Kahweol | Not Available | PHUB000010 | 10 | 314.188194697 | C20H26O3 | Terpenoids | Diterpenoids | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | JEKMKNDURXDJAD-HWUKTEKMSA-N | 6894-43-5 | (1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-ol | 314.425 | 2.01e-02 g/l | 2.97 | -4.19 | InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 | C[C@@]12C=CC3=C(C=CO3)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3 | -2.7926234671860763 | 13.685413916695513 | Arabica coffee / Coffee / Robusta coffee | Kahweol glucuronide / Kahweol sulfate / Kahweol | | Show Entry |
| Asparagoside A | Not Available | PHUB000011 | 11 | 578.381868699 | C33H54O8 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | (3beta,5beta,25S)-Spirostan-3-yl beta-D-glucopyranoside; Sarsasaponin monoglucoside | | ZNEIIZNXGCIAAL-TXUJEBAWSA-N | | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxane-3,4,5-triol | 578.787 | 5.50e-03 g/l | 2.79 | -5.02 | InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 | [H]OC[C@@]1([H])O[C@@]([H])(O[C@@]2([H])CC[C@@]3(C)[C@]([H])(CC[C@@]4([H])[C@]5([H])C[C@]6([H])O[C@]7(CC[C@]([H])(C)CO7)[C@@]([H])(C)[C@]6([H])[C@@]5(C)CC[C@]34[H])C2)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | -2.981083541525649 | 12.210576079649135 | Asparagus | | | Show Entry |
| Betulin | Not Available | PHUB000012 | 12 | 442.38108085 | C30H50O2 | Terpenoids | Miscellaneous terpenoids | Not Available | Not Available | Not Available | Not Available | | | FVWJYYTZTCVBKE-ROUWMTJPSA-N | | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol | 442.728 | 3.21e-04 g/l | 5.34 | -6.14 | InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 | [H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C | -0.6518587038951265 | 18.849606698531858 | Broad bean / Common hazelnut | | | Show Entry |
| Capsicoside A | Not Available | PHUB000013 | 13 | 1422.651465113 | C63H106O35 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | WUSQCDWYDVFLMN-CIHABUNJSA-N | | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-6-{[(2R,3R,4S,5R,6R)-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 1423.506 | 1.59e+01 g/l | -1.70 | -1.95 | InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-59-50(84)52(40(74)33(17-67)91-59)95-58-49(83)45(79)51(35(19-69)93-58)94-60-54(97-57-48(82)44(78)39(73)32(16-66)90-57)53(41(75)34(18-68)92-60)96-56-47(81)43(77)38(72)31(15-65)89-56/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57+,58+,59-,60+,61+,62+,63-/m1/s1 | C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -3.678622843774449 | 11.422696678496772 | Bell pepper (Capsicum annuum, mild varieties) / Paprika | | | Show Entry |
| Cucurbitacin C | Not Available | PHUB000014 | 14 | 560.334918506 | C32H48O8 | Terpenoids | Miscellaneous terpenoids | Not Available | Not Available | Not Available | Not Available | | | DGIGXLXLGBAJJN-TUOUHCSQSA-N | | (3E,6R)-6-[(1R,2R,3aS,3bS,7S,9aR,9bR,11aR)-2,7-dihydroxy-9b-(hydroxymethyl)-3a,6,6,11a-tetramethyl-10-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate | 560.728 | 1.07e-02 g/l | 3.19 | -4.72 | InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1 | [H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O | -0.8705403425165059 | 12.938366656363076 | Cucumber | | | Show Entry |
| Nuatigenin | Not Available | PHUB000015 | 15 | 430.308309832 | C27H42O4 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | NELZMZLNTYWIPD-MLBSDYKWSA-N | | (1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol | 430.629 | 4.54e-03 g/l | 3.20 | -4.98 | InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 | [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2 | -1.3963371594677016 | 14.369273629173774 | Oat | | | Show Entry |
| Officinalisnin I | Not Available | PHUB000016 | 16 | 920.498080227 | C45H76O19 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | SORUXVRKWOHYEO-YGNOLRTQSA-N | | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 921.084 | 7.46e-01 g/l | -0.49 | -3.09 | InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1 | C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -3.648377595753652 | 11.557459716650856 | Asparagus | | | Show Entry |
| Sarsasapogenin | Not Available | PHUB000017 | 17 | 416.329045277 | C27H44O3 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | Parigenin | | GMBQZIIUCVWOCD-WWASVFFGSA-N | | (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-16'-ol | 416.646 | 3.28e-05 g/l | 4.52 | -7.10 | InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 | [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2 | -1.3560752133131748 | 18.2963963211217 | Asparagus | | | Show Entry |
| Squalene | Not Available | PHUB000018 | 18 | 410.39125161 | C30H50 | Terpenoids | Miscellaneous terpenoids | Not Available | Not Available | Not Available | Not Available | | | YYGNTYWPHWGJRM-AAJYLUCBSA-N | | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene | 410.73 | 5.02e-04 g/l | 8.64 | -5.91 | InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C | | | Olive oil / Wheat germ | | | Show Entry |
| Trigonelloside C | Not Available | PHUB000019 | 19 | 1048.545424345 | C51H84O22 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | Asparasaponin I | | LVTJOONKWUXEFR-YFQJTNJMSA-N | | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | 1049.211 | 8.96e-01 g/l | -0.22 | -3.07 | InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1 | C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -3.6765054853651766 | 11.505555253225195 | Fenugreek | | | Show Entry |
| 2,2-dimethyl-5-(1-methyl-1-propenyl)-tetrahydrofuran | Not Available | PHUB000020 | 20 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Ocimen quintoxide | | LPEYLSKLVYWOEQ-UHFFFAOYSA-N | | 5-(but-2-en-2-yl)-2,2-dimethyloxolane | 154.253 | 4.38e-01 g/l | 3.82 | -2.55 | InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3 | CC=C(C)C1CCC(C)(C)O1 | -4.21342096490661 | | Grape | | | Show Entry |
| 2-vinyl-2-methyl-tetrahydrofuran-5-one | Not Available | PHUB000021 | 21 | 126.068079562 | C7H10O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | QESPSAHXYXIGBG-UHFFFAOYSA-N | | 5-ethenyl-5-methyloxolan-2-one | 126.155 | 9.66e+00 g/l | 1.49 | -1.12 | InChI=1S/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3 | CC1(CCC(=O)O1)C=C | -7.0617137391233475 | | Grape / Grape wine | | | Show Entry |
| 3,7-dimethyloct-1-en-3,6,7-triol | Not Available | PHUB000022 | 22 | 188.141244504 | C10H20O3 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | CNYFGLAROLNGDG-UHFFFAOYSA-N | | 2,6-dimethyloct-7-ene-2,3,6-triol | 188.267 | 2.96e+01 g/l | 0.51 | -0.80 | InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3 | CC(C)(O)C(O)CCC(C)(O)C=C | -2.928368277329806 | 13.789625367565753 | Grape / Grape wine | | | Show Entry |
| 3,7-dimethylocta-1,5-dien-3,7-diol | Not Available | PHUB000023 | 23 | 170.13067982 | C10H18O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | QEOHJVNDENHRCH-UHFFFAOYSA-N | | 2,6-dimethylocta-3,7-diene-2,6-diol | 170.252 | 2.32e+00 g/l | 1.62 | -1.87 | InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3 | CC(C)(O)C=CCC(C)(O)C=C | -1.1553935849547616 | 17.781254105926628 | Grape / Grape wine | | | Show Entry |
| 3,7-dimethylocta-1,7-dien-3,6-diol | Not Available | PHUB000024 | 24 | 170.13067982 | C10H18O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | HZHJGFRDKJPQPV-UHFFFAOYSA-N | | 2,6-dimethylocta-1,7-diene-3,6-diol | 170.252 | 4.55e+00 g/l | 1.28 | -1.57 | InChI=1S/C10H18O2/c1-5-10(4,12)7-6-9(11)8(2)3/h5,9,11-12H,1-2,6-7H2,3-4H3 | CC(=C)C(O)CCC(C)(O)C=C | -2.9285638879007285 | 14.36716394908944 | Grape / Grape wine | | | Show Entry |
| 3,7-dimethylocta-1-en-3,7-diol | Not Available | PHUB000025 | 25 | 172.146329884 | C10H20O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | SRPFYGUVQUDURC-UHFFFAOYSA-N | | 2,6-dimethyloct-7-ene-2,6-diol | 172.268 | 3.28e+00 g/l | 1.65 | -1.72 | InChI=1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3 | CC(C)(O)CCCC(C)(O)C=C | -0.9937745963456137 | 18.336824648789403 | Grape / Grape wine | | | Show Entry |
| Amarogentin | Not Available | PHUB000026 | 26 | 586.168641026 | C29H30O13 | Terpenoids | Miscellaneous terpenoids | Not Available | Not Available | Not Available | Not Available | | | DBOVHQOUSDWAPQ-WTONXPSSSA-N | | (2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate | 586.546 | 3.94e-01 g/l | 1.89 | -3.17 | InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1 | [H][C@@]1(O[C@@H]2OC=C3C(=O)OCC[C@@]3([H])[C@H]2C=C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C1=C(C=C(O)C=C1O)C1=CC(O)=CC=C1 | -2.981085408876641 | 8.439058411570242 | Gentian | | | Show Entry |
| Camphene | Not Available | PHUB000027 | 27 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | CRPUJAZIXJMDBK-UHFFFAOYSA-N | | 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane | 136.238 | 6.21e-02 g/l | 4.56 | -3.34 | InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 | CC1(C)C2CCC(C2)C1=C | | | Rosemary | Camphene-2,10-glycol / Camphene-10,2-glycol / 6-exo-Hydroxycamphene / 7-Hydroxycamphene / 3-Hydroxytricyclene / 10-hydroxytricyclene | | Show Entry |
| Camphor | Not Available | PHUB000028 | 28 | 152.120115135 | C10H16O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Bornan-2-one; Camphan-2-one | | DSSYKIVIOFKYAU-XVKPBYJWSA-N | | (1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | 152.237 | 8.80e-01 g/l | 2.85 | -2.24 | InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1 | CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2 | -7.4857085586657375 | | Cinnamon / Common sage / Rosemary | | | Show Entry |
| Carane | Not Available | PHUB000029 | 29 | 138.14085058 | C10H18 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | BWRHOYDPVJPXMF-UHFFFAOYSA-N | | 3,7,7-trimethylbicyclo[4.1.0]heptane | 138.254 | 3.89e-03 g/l | 4.02 | -4.55 | InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3 | CC1CCC2C(C1)C2(C)C | | | Cheese | Carane 9,10-dicarboxylic acid | | Show Entry |
| Carene | Not Available | PHUB000030 | 30 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Car-3-ene; Carene (3-); Carene (delta-3-); Isodiprene | | KALFVDDBBPRATR-UHFFFAOYSA-N | | 3,7,7-trimethylbicyclo[4.1.0]hept-1-ene | 136.238 | 1.78e-01 g/l | 4.17 | -2.88 | InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6-8H,4-5H2,1-3H3 | CC1CCC2C(=C1)C2(C)C | | | Grape wine / Mandarin orange (Clementine, Tangerine) / Pepper | m-mentha-4,6-dien-8-ol / Cymen-8-ol (m-) / 3-Carene-9-ol / 3-Carene-9-carboxylic acid / 3-carene-9,10-dicarboxylic acid / 3-caren-10-ol-9-carboxylic acid | | Show Entry |
| Carvacrol | Not Available | PHUB000031 | 31 | 150.104465071 | C10H14O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | 2-p-cymenol; Isothymol | | RECUKUPTGUEGMW-UHFFFAOYSA-N | | 2-methyl-5-(propan-2-yl)phenol | 150.221 | 4.70e-01 g/l | 3.20 | -2.50 | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3 | CC(C)C1=CC(O)=C(C)C=C1 | -5.466114337746285 | 10.422968132468661 | Common oregano / Common thyme / Hop marjoram / Nigella (Nigella sativa) / Summer savory / Sweet marjoram / Thyme (Thymus capitatus ) / Winter savory | 2,3-Dihydroxy-p-cymene / 2-(-3-Hydroxy-4-methylphenyl)propan-2-ol / 2-(-3-Hydroxy-4-methylphenyl)propan-1-ol / 2-Hydroxymethyl-5-(1-methylethyl)phenol / 2-(3-Hydroxy-4-methylphenyl)propionic acid / 2-Hydroxymethyl-4-(1-methylethyl)benzoic acid / 2-(4-Hydroxymethyl-3-hydroxyphenyl)propan-1-ol | | Show Entry |
| Carvomenthenol (4-) | Not Available | PHUB000032 | 32 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Terpineol (4-) | | WRYLYDPHFGVWKC-SNVBAGLBSA-N | | (1S)-4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol | 154.253 | 2.50e+00 g/l | 2.81 | -1.79 | InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m1/s1 | CC(C)[C@]1(O)CCC(C)=CC1 | -0.6121113415408137 | 19.999288199495165 | Apple | | | Show Entry |
| Carvone | p-mentha-1,8-die-6-ona | PHUB000033 | 33 | 150.104465071 | C10H14O | Terpenoids | Monoterpenoids | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | Carvol | | ULDHMXUKGWMISQ-UHFFFAOYSA-N | | 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one | 150.221 | 1.16e+00 g/l | 2.77 | -2.11 | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3 | CC(=C)C1CC=C(C)C(=O)C1 | -4.655503656223822 | | Caraway / Dill / Mandarin orange (Clementine, Tangerine) | Carveol / Carveol glucuronide / Dihydrocarveol / Carvonic acid / Dihydrocarvonic acid / Uroterpenolone | | Show Entry |
| Cineol (1,8-) | Not Available | PHUB000034 | 34 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Cajeputol; Eucalyptol | | WEEGYLXZBRQIMU-UHFFFAOYSA-N | | 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane | 154.253 | 2.25e-02 g/l | 3.36 | -3.84 | InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 | CC12CCC(CC1)C(C)(C)O2 | -4.205900916339655 | | Cardamom / Common sage / Nutmeg / Pepper / Peppermint / Rosemary / Sweet basil / Sweet bay | | | Show Entry |
| Citronellal | Not Available | PHUB000035 | 35 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | 3,7-Dimethyloct-6-enal | | NEHNMFOYXAPHSD-UHFFFAOYSA-N | | 3,7-dimethyloct-6-enal | 154.253 | 3.59e-01 g/l | 3.25 | -2.63 | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 | CC(CCC=C(C)C)CC=O | -6.9503143064911965 | 18.182854758257992 | Grape / Lemon / Lemon grass | | | Show Entry |
| Citronellol | Not Available | PHUB000036 | 36 | 156.151415264 | C10H20O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | 3,7-dimethyloct-6-en-1-ol | | QMVPMAAFGQKVCJ-UHFFFAOYSA-N | | 3,7-dimethyloct-6-en-1-ol | 156.269 | 8.46e-01 g/l | 3.48 | -2.27 | InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 | CC(CCO)CCC=C(C)C | -1.8759770595769654 | 17.10979181623922 | Grape / Mandarin orange (Clementine, Tangerine) | | | Show Entry |
| Citronellyl acetate | Not Available | PHUB000037 | 37 | 198.161979948 | C12H22O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | 3,7-Dimethyl-6-octen-1-yl acetate | | JOZKFWLRHCDGJA-UHFFFAOYSA-N | | 3,7-dimethyloct-6-en-1-yl acetate | 198.306 | 6.85e-02 g/l | 4.13 | -3.46 | InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 | CC(CCOC(C)=O)CCC=C(C)C | -6.99383218095138 | | Ginger / Grape | | | Show Entry |
| Cuminaldehyde | Not Available | PHUB000038 | 38 | 148.088815006 | C10H12O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Cumaldehyde; Cuminal | | WTWBUQJHJGUZCY-UHFFFAOYSA-N | | 4-(propan-2-yl)benzaldehyde | 148.205 | 1.46e-01 g/l | 2.73 | -3.01 | InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 | [H]C(=O)C1=CC=C(C=C1)C(C)C | -7.10346927497791 | | Cumin | Cuminaldehyde metabolite 3 / Cuminaldehyde metabolite 4 / Cuminaldehyde metabolite 5 / Isopropylbenzoic acid (p-) / 1-Hydroxyisopropylbenzoic acid (p-) | | Show Entry |
| Cymene-p | Not Available | PHUB000039 | 39 | 134.109550451 | C10H14 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Cymene; Dolcymen; Isopropyltoluene | | HFPZCAJZSCWRBC-UHFFFAOYSA-N | | 1-methyl-4-(propan-2-yl)benzene | 134.222 | 1.69e-02 g/l | 4.17 | -3.90 | InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 | CC(C)C1=CC=C(C)C=C1 | | | Common thyme / Grape wine | Cymen-9-ol (p-) / Tolylpropionic acid (alpha-,p-) / Cymen-8-ol (p-) / Tolyl-alpha-hydroxylpropionic acid (alpha-) / Tolylacrylic acid (alpha-) / Isopropylbenzoic acid (p-) / 1-Hydroxyisopropylbenzoic acid (p-) | | Show Entry |
| Damascenone-beta | Not Available | PHUB000040 | 40 | 190.1357652 | C13H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | (2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one; Damascenone | | POIARNZEYGURDG-FNORWQNLSA-N | | (2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one | 190.286 | 1.91e-01 g/l | 4.02 | -3.00 | InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+ | C\C=C\C(=O)C1=C(C)C=CCC1(C)C | -4.246642868703947 | | Apple / Grape / Grape wine / Lichee / Pineapple | | | Show Entry |
| Gentiopicrin | Not Available | PHUB000041 | 41 | 356.110732224 | C16H20O9 | Terpenoids | Miscellaneous terpenoids | Not Available | Not Available | Not Available | Not Available | | | DUAGQYUORDTXOR-GPQRQXLASA-N | | (5R,6S)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,5H,6H-pyrano[3,4-c]pyran-1-one | 356.327 | 1.59e+01 g/l | -1.01 | -1.35 | InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1 | [H][C@@]1(O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.9810847629851693 | 12.206043169361854 | Gentian | | | Show Entry |
| Geranial | Not Available | PHUB000042 | 42 | 152.120115135 | C10H16O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Citral A; Citral-trans | | WTEVQBCEXWBHNA-JXMROGBWSA-N | | (2E)-3,7-dimethylocta-2,6-dienal | 152.237 | 4.00e-01 g/l | 3.37 | -2.58 | InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ | CC(C)=CCC\C(C)=C\C=O | -4.056096067340819 | | Ginger / Grape / Grape wine / Lemon / Sweet orange | | | Show Entry |
| Geranic acid (trans-) | Not Available | PHUB000043 | 43 | 168.115029755 | C10H16O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | ZHYZQXUYZJNEHD-VQHVLOKHSA-N | | (2E)-3,7-dimethylocta-2,6-dienoic acid | 168.236 | 1.22e+00 g/l | 2.72 | -2.14 | InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+ | CC(C)=CCC\C(C)=C\C(O)=O | | 5.057430681599353 | Grape / Grape wine | | | Show Entry |
| Geraniol | Not Available | PHUB000044 | 44 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Geraniol-beta; Lemonol | | GLZPCOQZEFWAFX-JXMROGBWSA-N | | (2E)-3,7-dimethylocta-2,6-dien-1-ol | 154.253 | 1.37e+00 g/l | 2.89 | -2.05 | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ | CC(C)=CCC\C(C)=C\CO | -2.2170474067293595 | 16.330024218725743 | Grape / Grape wine / Lichee | 8-carboxygeraniol / Hildebrand's acids / 8-hydroxygeraniol / Geranic acid / 3-hydroxycitronelic acid | | Show Entry |
| Geraniol (Hydroxy-) | Not Available | PHUB000045 | 45 | 170.13067982 | C10H18O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | PREUOUJFXMCMSJ-TXFIJWAUSA-N | | (2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol | 170.252 | 3.04e+00 g/l | 1.62 | -1.75 | InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+ | C\C(CO)=C/CC\C(C)=C\CO | -2.0797068162582972 | 16.15821115210554 | Grape / Grape wine | | | Show Entry |
| Geranoate (trans-methyl) | Not Available | PHUB000046 | 46 | 182.13067982 | C11H18O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | ACOBBFVLNKYODD-CSKARUKUSA-N | | methyl (2E)-3,7-dimethylocta-2,6-dienoate | 182.263 | 3.76e-01 g/l | 3.67 | -2.69 | InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+ | COC(=O)\C=C(/C)CCC=C(C)C | -6.794097333724184 | | Grape | | | Show Entry |
| Geranyl acetate | Not Available | PHUB000047 | 47 | 196.146329884 | C12H20O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | HIGQPQRQIQDZMP-DHZHZOJOSA-N | | (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate | 196.29 | 1.90e-01 g/l | 4.11 | -3.01 | InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+ | CC(C)=CCC\C(C)=C\COC(C)=O | -7.004434726067085 | | Grape / Grape wine | | | Show Entry |
| Geranyl acetone | Not Available | PHUB000048 | 48 | 194.167065328 | C13H22O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | HNZUNIKWNYHEJJ-FMIVXFBMSA-N | | (5E)-6,10-dimethylundeca-5,9-dien-2-one | 194.318 | 9.42e-02 g/l | 4.59 | -3.31 | InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+ | CC(C)=CCC\C(C)=C\CCC(C)=O | -7.277827143039398 | 19.598762051814713 | Apple | | | Show Entry |
| Hotrienol | Not Available | PHUB000049 | 49 | 152.120115135 | C10H16O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | 3,7-Dimethylocta-1,5,7-trien-3-ol | | ZJIQIJIQBTVTDY-VOTSOKGWSA-N | | (5E)-3,7-dimethylocta-1,5,7-trien-3-ol | 152.237 | 3.12e-01 g/l | 2.81 | -2.69 | InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+ | [H]\C(CC(C)(O)C=C)=C(\[H])C(C)=C | -1.3247526558772973 | 18.37002136287769 | Grape / Grape wine / Tea | | | Show Entry |
| Isoestragole | Not Available | PHUB000050 | 50 | 148.088815006 | C10H12O | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Anethole | | RUVINXPYWBROJD-ONEGZZNKSA-N | | 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene | 148.205 | 1.77e-01 g/l | 3.40 | -2.92 | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ | COC1=CC=C(\C=C\C)C=C1 | -4.822404266999745 | | Apple | | | Show Entry |
| Limonene | Not Available | PHUB000051 | 51 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | Cajeputen; Cinene; Kautschin | | XMGQYMWWDOXHJM-UHFFFAOYSA-N | | 1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene | 136.238 | 4.57e-01 g/l | 4.50 | -2.47 | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 | CC(=C)C1CCC(C)=CC1 | | | Apple / Dill / Ginseng / Grape / Grape wine / Lemon / Mandarin orange (Clementine, Tangerine) / Mint / Nutmeg / Orange juice / Pepper / Peppermint / Star anise / Sweet orange | Carvone / Limonene-1,2-diol / Limonene-8,9-diol / Limonene-8,9-diol glucuronide / Limonene-10-ol / Limonene-10-ol-glucuronide / Perillyl alcohol / Perillic acid / Perillic acid glucuronide / Perillyl glycine / Perillic acid-8,9-diol / Dihydroperillic acid (trans-) / Dihydroperillic acid (cis-) / Dihydroperillic acid glucuronide (trans-) / Dihydroperillic acid glucuronide (cis-) / p-mentha-1,8-dien-carboxylic-acid / Limonene-1,2-glycol / Limonene-1,2-epoxide / Limonene-8,9-epoxide / Carveol / dihydroxy-p-mentha-8-en-7-oic acid glucuronide / 8,9-dihydroxy-p-mentha-1-en-7-oic acid glucuronide / hydroxy-p-menthan-7-oic acid / hydroxy-p-menthan-7-oic acid glucuronide / hydroxy-p-menth-8-en-7-oic acid glucuronide I / hydroxy-p-menth-8-en-7-oic acid glucuronide II / hydroxy-p-menth-8-en-7-oic acid glycine I / hydroxy-p-menth-8-en-7-oic acid glycine II / Perillic acid sulfate / Limonene-1,2-diol glucuronide I / Limonene-1,2-diol glucuronide II / Limonene-8,9-diol glucuronide I / Limonene-8,9-diol glucuronide II / 8,9-dihydroxy-p-menthan-7-oic acid glucuronide / 8,9-dihydroxy-p-menthan-7-oic acid / 8,9-dihydroxy-p-menthan-7-oic acid glucuronide II / 8,9-dihydroxy-p-menthan-7-oic acid glucuronide III / 8,9-epoxy-p-menth-1ene / Dihydrocarveol glucuronide / Perillyl-beta-D-glucuronide / p-menth-2,8-dien-1-ol / dihydroperillic acid methyl ester / perillic acid methyl ester / Perillic acid-8,9-diol glucuronide | | Show Entry |
| Linalool | Not Available | PHUB000052 | 52 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Linalol | | CDOSHBSSFJOMGT-UHFFFAOYSA-N | | 3,7-dimethylocta-1,6-dien-3-ol | 154.253 | 4.76e-01 g/l | 2.68 | -2.51 | InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 | CC(C)=CCCC(C)(O)C=C | -1.2856635235681075 | 18.459388377759243 | Apple / Apricot / Basil / Cinnamon / Common thyme / Coriander / Grape / Grape wine / Lichee / Mandarin orange (Clementine, Tangerine) / Orange juice / Peach / Star anise / Sweet basil / Sweet bay / Sweet cherry | | | Show Entry |
| Linalool (8-hydroxydihydro-) | Not Available | PHUB000053 | 53 | 172.146329884 | C10H20O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | GFOMTORUAWAGGU-UHFFFAOYSA-N | | 2,6-dimethyloct-7-ene-1,6-diol | 172.268 | 2.62e+00 g/l | 1.98 | -1.82 | InChI=1S/C10H20O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,9,11-12H,1,5-8H2,2-3H3 | [H]OCC(C)CCCC(C)(O[H])C=C | -1.1942132894570818 | 17.418322395425836 | Grape / Grape wine | | | Show Entry |
| Linalool (cis-8-hydroxy-) | Not Available | PHUB000054 | 54 | 170.13067982 | C10H18O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | NSMIMJYEKVSYMT-TWGQIWQCSA-N | | (2Z)-2,6-dimethylocta-2,7-diene-1,6-diol | 170.252 | 4.55e+00 g/l | 1.35 | -1.57 | InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6- | [H]OC\C(C)=C/CCC(C)(O[H])C=C | -1.2856637071402215 | 16.644023096128976 | Grape / Grape wine | | | Show Entry |
| Linalool (trans-8-hydroxy-) | Not Available | PHUB000055 | 55 | 170.13067982 | C10H18O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | NSMIMJYEKVSYMT-RMKNXTFCSA-N | | (2E)-2,6-dimethylocta-2,7-diene-1,6-diol | 170.252 | 4.55e+00 g/l | 1.35 | -1.57 | InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ | [H]OC\C(C)=C\CCC(C)(O[H])C=C | -1.2856637071402215 | 16.644023096128976 | Grape / Grape wine | | | Show Entry |
| linalool oxide (cis-anhydrofuran) | Not Available | PHUB000056 | 56 | 166.1357652 | C11H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | cis-5-isopropenyl-2-methyl-2-vinyl-tetrahydrofuran | | WHAUGOYPBNDJOT-GHMZBOCLSA-N | | (2S,5R)-2-ethenyl-2,5-dimethyl-5-(prop-1-en-2-yl)oxolane | 166.264 | 7.48e-02 g/l | 3.58 | -3.35 | InChI=1S/C11H18O/c1-6-10(4)7-8-11(5,12-10)9(2)3/h6H,1-2,7-8H2,3-5H3/t10-,11-/m1/s1 | CC(=C)[C@@]1(C)CC[C@](C)(O1)C=C | -4.2625778493078865 | | Grape / Grape wine | | | Show Entry |
| linalool oxide (cis-furan) | Not Available | PHUB000057 | 57 | 184.146329884 | C11H20O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | cis-5-(2-hydroxyisopropyl)-2-methyl-2-vinyl-tetrahydrofuran | | SUOCCLKULOHEBG-GHMZBOCLSA-N | | 2-[(2R,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol | 184.279 | 3.52e-01 g/l | 1.99 | -2.72 | InChI=1S/C11H20O2/c1-6-10(4)7-8-11(5,13-10)9(2,3)12/h6,12H,1,7-8H2,2-5H3/t10-,11-/m1/s1 | CC(C)(O)[C@@]1(C)CC[C@](C)(O1)C=C | -3.1878398448367196 | 14.11056276900613 | Grape / Grape wine | | | Show Entry |
| Linalool oxide (cis-pyran) | Not Available | PHUB000058 | 58 | 170.13067982 | C10H18O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | cis-5-hydroxy-2,6,6-trimethyl-2-vinyltetrahydropyran | | BCTBAGTXFYWYMW-WCBMZHEXSA-N | | (3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-ol | 170.252 | 1.58e+00 g/l | 1.68 | -2.03 | InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1 | CC1(C)O[C@@](C)(CC[C@@H]1O)C=C | -3.23432994340745 | 14.004275392301212 | Grape / Grape wine | | | Show Entry |
| linalool oxide (trans-anhydrofuran) | Not Available | PHUB000059 | 59 | 152.120115135 | C10H16O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | ttrans-5-isopropenyl-2-methyl-2-vinyl-tetrahydrofuran | | XIGFNCYVSHOLIF-VHSXEESVSA-N | | (2S,5S)-2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane | 152.237 | 1.37e-01 g/l | 3.13 | -3.05 | InChI=1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3/t9-,10+/m0/s1 | CC(=C)[C@@H]1CC[C@](C)(O1)C=C | -4.242702514205473 | | Grape / Grape wine | | | Show Entry |
| linalool oxide (trans-furan) | Not Available | PHUB000060 | 60 | 184.146329884 | C11H20O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | trans-5-(2-hydroxyisopropyl)-2-methyl-2-vinyl-tetrahydrofuran | | SUOCCLKULOHEBG-MNOVXSKESA-N | | 2-[(2S,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol | 184.279 | 3.52e-01 g/l | 1.99 | -2.72 | InChI=1S/C11H20O2/c1-6-10(4)7-8-11(5,13-10)9(2,3)12/h6,12H,1,7-8H2,2-5H3/t10-,11+/m1/s1 | [H]OC(C)(C)[C@]1(C)CC[C@](C)(O1)C=C | -3.1878398448367196 | 14.11056276900613 | Grape / Grape wine | | | Show Entry |
| Linalool oxide (trans-pyran) | Not Available | PHUB000061 | 61 | 170.13067982 | C10H18O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | trans-5-hydroxy-2,6,6-trimethyl-2-vinyltetrahydropyran | | BCTBAGTXFYWYMW-WPRPVWTQSA-N | | (3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol | 170.252 | 1.58e+00 g/l | 1.68 | -2.03 | InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1 | [H]O[C@H]1CC[C@@](C)(OC1(C)C)C=C | -3.23432994340745 | 14.004275392301212 | Grape / Grape wine | | | Show Entry |
| (-)-Menthol | Not Available | PHUB000062 | 62 | 156.151415264 | C10H20O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Peppermint camphor | | NOOLISFMXDJSKH-KXUCPTDWSA-N | 2216-51-5 | (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol | 156.269 | 5.58e-01 g/l | 2.68 | -2.45 | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O | -0.8087842408951698 | 19.54964736878105 | Mint / Peppermint | Menthane-3,7-diol (p-) / Menthane (3-Hydroxy-p-, 7-carboxylic acid) / Methane (3,8-dihydroxy-7-carboxylic acid) / Menthane-3,7,8-triol (p-) / Menthane-3,8-diol (p-) / Menthol glucuronide / Menthane (3,8-oxy-p-, 7-carboxylic acid) / Menthane (3,8-dihydroxy-p-, 7-carboxylic acid) / Menthane-3,9-diol (p-) / Menthane (3-hydroxy-p-, 9-carboxylic acid) / Menthane-3,8-diol glucuronide (p-) | | Show Entry |
| (-)-Menthone | Not Available | PHUB000063 | 63 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Menthone (L-); trans-menthone | | NFLGAXVYCFJBMK-BDAKNGLRSA-N | 89-80-5, 14073-97-3 | | 154.253 | | | | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 | CC(C)[C@@H]1CC[C@@H](C)CC1=O | | | Mint / Peppermint | | | Show Entry |
| Menthyl acetate | Not Available | PHUB000064 | 64 | 198.161979948 | C12H22O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Menthol acetate | | XHXUANMFYXWVNG-ADEWGFFLSA-N | 5157-89-1 | | 198.306 | | | | InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1 | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O | | | Mint / Peppermint | | | Show Entry |
| Monotropein | Not Available | PHUB000065 | 65 | 390.116211528 | C16H22O11 | Terpenoids | Miscellaneous terpenoids | Not Available | Not Available | Not Available | Not Available | | | HPWWQPXTUDMRBI-NJPMDSMTSA-N | | (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid | 390.341 | 5.02e+01 g/l | -1.91 | -0.89 | InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1 | [H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O | -2.9810847602026636 | 3.9137748463385265 | American cranberry / Bilberry | | | Show Entry |
| Monotropein (6,7-dihydro-) | Not Available | PHUB000066 | 66 | 392.131861593 | C16H24O11 | Terpenoids | Miscellaneous terpenoids | Not Available | Not Available | Not Available | Not Available | | | PMUMTYKKCFIWAK-NJPMDSMTSA-N | | (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid | 392.357 | 9.30e+01 g/l | -2.07 | -0.63 | InChI=1S/C16H24O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h4,6,8-12,14-15,17-21,24H,1-3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1 | [H][C@]12CC[C@](O)(CO)[C@@]1([H])[C@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC=C2C(O)=O | -2.9810847601928367 | 3.99568034802688 | American cranberry | | | Show Entry |
| Myrcene | Not Available | PHUB000067 | 67 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Myrcene-beta | | UAHWPYUMFXYFJY-UHFFFAOYSA-N | 123-35-3 | 7-methyl-3-methylideneocta-1,6-diene | 136.238 | 7.75e-02 g/l | 4.32 | -3.25 | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 | CC(C)=CCCC(=C)C=C | | | Apple / Beer / Grape / Grape wine / Mandarin orange (Clementine, Tangerine) / Parsley | Myrcene-3(10)-glycol / Myrcene (3-Hydroxy, 10-carboxylic acid) / Myrcene-1,2-glycol / Myrcene (2-hydroxy, 1-carboxylic acid) / Limonene-8,9-diol / Limonene | | Show Entry |
| Myrcenol | Not Available | PHUB000068 | 68 | 152.120115135 | C10H16O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | IEVYLQISZQFFGA-YFHOEESVSA-N | | (2Z)-2-methyl-6-methylideneocta-2,7-dien-1-ol | 152.237 | 5.96e-01 g/l | 2.69 | -2.41 | InChI=1S/C10H16O/c1-4-9(2)6-5-7-10(3)8-11/h4,7,11H,1-2,5-6,8H2,3H3/b10-7- | C\C(CO)=C\CCC(=C)C=C | -2.079706837139099 | 16.64401729049131 | Grape | | | Show Entry |
| Neral | Not Available | PHUB000069 | 69 | 152.120115135 | C10H16O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Citral B; Citral-cis | | WTEVQBCEXWBHNA-YFHOEESVSA-N | | (2Z)-3,7-dimethylocta-2,6-dienal | 152.237 | 4.00e-01 g/l | 3.37 | -2.58 | InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7- | CC(C)=CCC\C(C)=C/C=O | -4.056096067340819 | | Grape / Grape wine / Mandarin orange (Clementine, Tangerine) | | | Show Entry |
| Nerol | Not Available | PHUB000070 | 70 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | GLZPCOQZEFWAFX-YFHOEESVSA-N | | (2Z)-3,7-dimethylocta-2,6-dien-1-ol | 154.253 | 1.37e+00 g/l | 2.89 | -2.05 | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- | CC(C)=CCC\C(C)=C/CO | -2.2170474067293595 | 16.330024218725743 | Grape / Grape wine | | | Show Entry |
| Ocimene-beta | Not Available | PHUB000071 | 71 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Allocimene; Ocimene | | XJPBRODHZKDRCB-CSKARUKUSA-N | | (3E)-3,7-dimethylocta-1,3,7-triene | 136.238 | 7.71e-02 g/l | 4.25 | -3.25 | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+ | CC(=C)CC\C=C(/C)C=C | | | Apple / Mandarin orange (Clementine, Tangerine) / Sweet basil | | | Show Entry |
| Ocimenol-cis | Not Available | PHUB000072 | 72 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | IJFKZRMIRAVXRK-CLFYSBASSA-N | | (5Z)-2,6-dimethylocta-5,7-dien-2-ol | 154.253 | 5.74e-01 g/l | 3.10 | -2.43 | InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3/b9-7- | [H]OC(C)(C)CC\C=C(\C)C=C | -1.199875898028253 | 18.655519208897456 | Grape | | | Show Entry |
| Ocimenol-trans | Not Available | PHUB000073 | 73 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | IJFKZRMIRAVXRK-VQHVLOKHSA-N | | (5E)-2,6-dimethylocta-5,7-dien-2-ol | 154.253 | 5.74e-01 g/l | 3.10 | -2.43 | InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3/b9-7+ | [H]\C(CCC(C)(C)O)=C(\C)C=C | -1.199875898028253 | 18.655519208897456 | Grape | | | Show Entry |
| Oleuropein | Not Available | PHUB000074 | 74 | 540.18429109 | C25H32O13 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | [2S-(2α,3E,4β)]-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-ac; 2-(3,4-dihydroxyphenyl)ethyl (2S-(2α,3E,4β))-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(m | | RFWGABANNQMHMZ-AGKURNLASA-N | 32619-42-4 | methyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate | 540.518 | 7.33e-01 g/l | 0.63 | -2.87 | InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24+,25-/m0/s1 | COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)[C@@H]1CC(=O)OCCC1=CC(O)=C(O)C=C1 | -2.9810849052288235 | 9.284203782971378 | Olive, black / Olive, green | | | Show Entry |
| Perillyl alcohol | p-mentha-1,8-dien-7-ol | PHUB000075 | 75 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | NDTYTMIUWGWIMO-UHFFFAOYSA-N | | [4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol | 152.237 | 1.90e+00 g/l | 2.50 | -1.90 | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 | CC(=C)C1CCC(CO)=CC1 | -1.986736242852114 | 16.85657008950134 | | Limonene | | Show Entry |
| Perillyl aldehyde | Not Available | PHUB000076 | 76 | 150.104465071 | C10H14O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Perillaldehyde | | RUMOYJJNUMEFDD-UHFFFAOYSA-N | | 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde | 150.221 | 5.81e-01 g/l | 2.97 | -2.41 | InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 | [H]C(=O)C1=CCC(CC1)C(C)=C | -4.326978487493531 | | Mandarin orange (Clementine, Tangerine) | Perillyl aldehyde metabolite 1 / Perillyl aldehyde metabolite 2 / Perillyl aldehyde metabolite 4 / Isopropylbenzoic acid (p-) / Perillic acid | | Show Entry |
| Phellandrene-alpha | Not Available | PHUB000077 | 77 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | p-Mentha-1,5-diene | | OGLDWXZKYODSOB-UHFFFAOYSA-N | | 2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene | 136.238 | 1.33e-01 g/l | 4.29 | -3.01 | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3 | CC(C)C1CC=C(C)C=C1 | | | Dill / Peppermint / Sweet bay | | | Show Entry |
| Phellandrene-beta | Not Available | PHUB000078 | 78 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | p-Mentha-1(7),2-diene | | LFJQCDVYDGGFCH-UHFFFAOYSA-N | | 3-methylidene-6-(propan-2-yl)cyclohex-1-ene | 136.238 | 3.44e-02 g/l | 3.98 | -3.60 | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 | CC(C)C1CCC(=C)C=C1 | | | Cheese / Parsley | | | Show Entry |
| Pinene-alpha | Not Available | PHUB000079 | 79 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | 2-Pinene; Pinene | | GRWFGVWFFZKLTI-UHFFFAOYSA-N | | 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene | 136.238 | 1.58e-01 g/l | 3.66 | -2.94 | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 | CC1=CCC2CC1C2(C)C | | | Mandarin orange (Clementine, Tangerine) / Nutmeg / Orange juice / Pepper / Peppermint / Star anise / Sweet bay | Verbenol (trans-) / Myrtenol / Myrtenic acid | | Show Entry |
| Pinene-beta | Not Available | PHUB000080 | 80 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Nopinene | | WTARULDDTDQWMU-UHFFFAOYSA-N | | 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane | 136.238 | 6.37e-02 g/l | 3.94 | -3.33 | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 | CC1(C)C2CC1C(=C)CC2 | | | Common sage / Cumin / Fennel / Ginger / Mandarin orange (Clementine, Tangerine) / Nutmeg / Pepper / Peppermint / Rosemary / Sweet bay | | | Show Entry |
| Rose oxide (cis) | Not Available | PHUB000081 | 81 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | CZCBTSFUTPZVKJ-NXEZZACHSA-N | | (2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane | 154.253 | 3.74e-01 g/l | 3.30 | -2.62 | InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m1/s1 | C[C@@H]1CCO[C@@H](C1)C=C(C)C | -4.172092453567934 | | Grape / Grape wine / Lichee | | | Show Entry |
| Rose oxide (trans) | Not Available | PHUB000082 | 82 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | CZCBTSFUTPZVKJ-ZJUUUORDSA-N | | (2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane | 154.253 | 3.74e-01 g/l | 3.30 | -2.62 | InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1 | C[C@@H]1CCO[C@H](C1)C=C(C)C | -4.172092453567934 | | Grape / Grape wine | | | Show Entry |
| Sabinene | Not Available | PHUB000083 | 83 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | NDVASEGYNIMXJL-NXEZZACHSA-N | | (1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane | 136.238 | 6.40e-02 g/l | 3.04 | -3.33 | InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1 | CC(C)[C@@]12C[C@@H]1C(=C)CC2 | | | Mandarin orange (Clementine, Tangerine) / Nutmeg / Orange juice / Pepper | | | Show Entry |
| Sabinene-hydrate (cis) | Not Available | PHUB000084 | 84 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | KXSDPILWMGFJMM-GUBZILKMSA-N | | (1R,2S,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol | 154.253 | 8.10e-01 g/l | 2.12 | -2.28 | InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1 | CC(C)[C@]12C[C@H]1[C@@](C)(O)CC2 | -0.9918331508592839 | 19.131154204711283 | Sweet marjoram | | | Show Entry |
| Sabinene-hydrate (trans) | Not Available | PHUB000085 | 85 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | KXSDPILWMGFJMM-AEJSXWLSSA-N | | (1R,2R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol | 154.253 | 8.10e-01 g/l | 2.12 | -2.28 | InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1 | CC(C)[C@]12C[C@H]1[C@](C)(O)CC2 | -0.9918331508592839 | 19.131154204711283 | Sweet marjoram | | | Show Entry |
| Santolinatriene | Not Available | PHUB000086 | 86 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | ZQGDEJAPCUGBRH-UHFFFAOYSA-N | | 3-ethenyl-2,5-dimethylhexa-1,4-diene | 136.238 | 9.81e-02 g/l | 3.76 | -3.14 | InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3 | CC(C)=CC(C=C)C(C)=C | | | Cheese | | | Show Entry |
| Terpinen-4-ol | Not Available | PHUB000087 | 87 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | WRYLYDPHFGVWKC-UHFFFAOYSA-N | | 4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol | 154.253 | 2.50e+00 g/l | 2.81 | -1.79 | InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3 | CC(C)C1(O)CCC(C)=CC1 | -0.6121113415408137 | 19.999288199495165 | Grape / Grape wine / Mandarin orange (Clementine, Tangerine) / Sweet marjoram | | | Show Entry |
| Terpinene-alpha | Not Available | PHUB000088 | 88 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | YHQGMYUVUMAZJR-UHFFFAOYSA-N | | 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene | 136.238 | 4.98e-01 g/l | 4.51 | -2.44 | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 | CC(C)C1=CC=C(C)CC1 | | | Mandarin orange (Clementine, Tangerine) | | | Show Entry |
| Terpinene-gamma | Not Available | PHUB000089 | 89 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | YKFLAYDHMOASIY-UHFFFAOYSA-N | | 1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene | 136.238 | 5.35e-01 g/l | 4.36 | -2.41 | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 | CC(C)C1=CCC(C)=CC1 | | | Cumin / Grape / Mandarin orange (Clementine, Tangerine) / Orange juice | | | Show Entry |
| Terpineol-alpha | Not Available | PHUB000090 | 90 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | WUOACPNHFRMFPN-VIFPVBQESA-N | | 2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol | 154.253 | 1.56e+00 g/l | 3.17 | -2.00 | InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1 | CC1=CC[C@@H](CC1)C(C)(C)O | -0.8732484271496527 | 19.402266970394027 | Grape / Grape wine / Mandarin orange (Clementine, Tangerine) / Orange juice / Peach | | | Show Entry |
| Terpineol-gamma | Not Available | PHUB000091 | 91 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | NNRLDGQZIVUQTE-UHFFFAOYSA-N | | 1-methyl-4-(propan-2-ylidene)cyclohexan-1-ol | 154.253 | 3.68e+00 g/l | 2.68 | -1.62 | InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3 | CC(C)=C1CCC(C)(O)CC1 | -1.033557228689819 | 19.03576308027019 | Cheese | | | Show Entry |
| Terpinolene | Not Available | PHUB000092 | 92 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | MOYAFQVGZZPNRA-UHFFFAOYSA-N | | 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene | 136.238 | 1.38e+00 g/l | 3.82 | -1.99 | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 | CC(C)=C1CCC(C)=CC1 | | | Mandarin orange (Clementine, Tangerine) | | | Show Entry |
| Thujan-3-ol | Not Available | PHUB000093 | 93 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | (+)-Thujol | | IKXCCPWTSIENLL-UHFFFAOYSA-N | | 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-1-ol | 154.253 | 8.48e-01 g/l | 2.21 | -2.26 | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3 | CC(C)C12CC1(O)C(C)CC2 | -0.7353815595795278 | 19.71746328399742 | Cheese | | | Show Entry |
| Thujene-alpha | Not Available | PHUB000094 | 94 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | KQAZVFVOEIRWHN-NXEZZACHSA-N | | (1R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene | 136.238 | 1.63e-01 g/l | 4.07 | -2.92 | InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1 | CC(C)[C@@]12C[C@@H]1C(C)=CC2 | | | Common thyme / Mandarin orange (Clementine, Tangerine) | | | Show Entry |
| Thujone | Not Available | PHUB000095 | 95 | 152.120115135 | C10H16O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Thujan-3-one | | USMNOWBWPHYOEA-UHFFFAOYSA-N | | 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one | 152.237 | 4.38e-01 g/l | 1.74 | -2.54 | InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3 | CC(C)C12CC1C(C)C(=O)C2 | -7.422104234360748 | | Common sage | | | Show Entry |
| Thymol | Not Available | PHUB000096 | 96 | 150.104465071 | C10H14O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | 3-p-cymenol; Timol | | MGSRCZKZVOBKFT-UHFFFAOYSA-N | | 5-methyl-2-(propan-2-yl)phenol | 150.221 | 6.43e-01 g/l | 3.16 | -2.37 | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 | CC(C)C1=C(O)C=C(C)C=C1 | -5.231344648281414 | 10.592932954134925 | Common oregano / Common thyme / Nigella (Nigella sativa) | 2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol / 2,5-dihydroxy-p-cymene / 2-(2-hydroxy-4-methylphenyl)propan-1-ol / 5-hydroxymethyl-2-(1-methylethyl)phenol / 3-hydroxy-4-(1-methylethyl)benzoic acid / 2-(2-hydroxy-4-methylphenyl)propionic acid | | Show Entry |
| Tricyclene | Not Available | PHUB000097 | 97 | 136.125200515 | C10H16 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | RRBYUSWBLVXTQN-UHFFFAOYSA-N | | 1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane | 136.238 | 1.08e-02 g/l | 3.43 | -4.10 | InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3 | CC12C3CC(CC13)C2(C)C | | | Cheese | | | Show Entry |
| Vitispirane | Not Available | PHUB000098 | 98 | 192.151415264 | C13H20O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | DUPDJVDPPBFBPL-UHFFFAOYSA-N | | 2,10,10-trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene | 192.302 | 2.14e-02 g/l | 4.25 | -3.95 | InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3 | CC1CCC2(O1)C(=C)C=CCC2(C)C | -4.221549307460428 | | Grape / Grape wine | | | Show Entry |
| Absinthin | Not Available | PHUB000099 | 99 | 496.282489008 | C30H40O6 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | Absynthin | | PZHWYURJZAPXAN-JJLFJVKSSA-N | | (1R,8S,12S,15S,17S,21S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione | 496.644 | 1.44e-02 g/l | 3.38 | -4.54 | InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16?,17?,18+,20?,21?,22?,23?,24?,25?,28-,29-,30+/m0/s1 | C[C@H]1C2CC[C@](C)(O)C3C4[C@H]5C=C(C)[C@@]6(C7OC(=O)[C@@H](C)C7CC[C@](C)(O)C56)C4C(C)=C3C2OC1=O | -2.9139101124541504 | 14.41873708920738 | Absinthe / Vermouth | | | Show Entry |
| Achillin | Not Available | PHUB000100 | 100 | 246.12559444 | C15H18O3 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | Santolin | | BJPSSVHNEGMBDQ-OAACRXHESA-N | | (3R,3aS,9aS,9bS)-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione | 246.306 | 3.93e-01 g/l | 2.18 | -2.80 | InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1 | C[C@@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(C)=CC3=O | -5.144736140762841 | 16.229932125216923 | Chamomile tea | | | Show Entry |
| African-2(6)-ene | Not Available | PHUB000101 | 101 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | OAETXESJELUDBP-UHFFFAOYSA-N | | 3,3,5,7b-tetramethyl-1H,1aH,2H,3H,4H,5H,6H,7H,7bH-cyclopropa[e]azulene | 204.357 | 1.26e-02 g/l | 5.45 | -4.21 | InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h10-11H,5-9H2,1-4H3 | CC1CCC2=C1CC(C)(C)CC1CC21C | | | Cheese | | | Show Entry |
| Aromadandrene | Not Available | PHUB000102 | 102 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | 1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene; Aromadendrene ((+)-) | | ITYNGVSTWVVPIC-UHFFFAOYSA-N | | 1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulene | 204.357 | 2.37e-03 g/l | 3.70 | -4.94 | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3 | CC1CCC2C1C1C(CCC2=C)C1(C)C | | | Cheese | | | Show Entry |
| Bisabolen-beta | Not Available | PHUB000103 | 103 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | 1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene | | XZRVRYFILCSYSP-UHFFFAOYSA-N | | 1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene | 204.357 | 8.41e-03 g/l | 6.01 | -4.39 | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3 | CC(C)=CCCC(=C)C1CCC(C)=CC1 | | | Ginger | | | Show Entry |
| Bourbonene-beta | Not Available | PHUB000104 | 104 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | (1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[5.3.0.0^{2,6}]decane | | YIRAHEODBQONHI-ZQNQSHIBSA-N | | (1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[5.3.0.0^{2,6}]decane | 204.357 | 2.41e-03 g/l | 3.47 | -4.93 | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-/m0/s1 | [H][C@@]12CCC(=C)[C@]1([H])[C@@]1([H])[C@@H](CC[C@@]21C)C(C)C | | | Grape | | | Show Entry |
| Cadinene-beta | Not Available | PHUB000105 | 105 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | USDOQCCMRDNVAH-KKUMJFAQSA-N | | (1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene | 204.357 | 1.05e-02 g/l | 5.29 | -4.29 | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 | [H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C | | | Grape | | | Show Entry |
| Cadinene-delta | Not Available | PHUB000106 | 106 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | FUCYIEXQVQJBKY-ZFWWWQNUSA-N | | (1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene | 204.357 | 4.15e-02 g/l | 4.92 | -3.69 | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 | [H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C | | | Mandarin orange (Clementine, Tangerine) | | | Show Entry |
| Cadinene-gamma | Not Available | PHUB000107 | 107 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | WRHGORWNJGOVQY-RBSFLKMASA-N | | (1R,4aS,8aS)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene | 204.357 | 5.94e-03 g/l | 4.48 | -4.54 | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 | [H][C@]12CCC(C)=C[C@]1([H])[C@H](CCC2=C)C(C)C | | | Cheese | | | Show Entry |
| Cadinol | Not Available | PHUB000108 | 108 | 222.198365457 | C15H26O | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | LHYHMMRYTDARSZ-UHFFFAOYSA-N | | 1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol | 222.372 | 5.57e-02 g/l | 3.52 | -3.60 | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3 | CC(C)C1CCC(C)(O)C2CCC(C)=CC12 | -0.5880059181230378 | | Grape | | | Show Entry |
| Calamenene | Not Available | PHUB000109 | 109 | 202.172150708 | C15H22 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | PGTJIOWQJWHTJJ-STQMWFEESA-N | | (1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene | 202.341 | 1.57e-04 g/l | 5.60 | -6.11 | InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1 | CC(C)[C@@H]1CC[C@H](C)C2=CC=C(C)C=C12 | | | Grape | | | Show Entry |
| Capsidiol | Not Available | PHUB000110 | 110 | 236.177630013 | C15H24O2 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol1be | | BXXSHQYDJWZXPB-OKNSCYNVSA-N | | (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol | 236.355 | 8.47e-01 g/l | 2.70 | -2.45 | InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1 | C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C | -2.870269296051214 | 14.349248791835814 | Bell pepper (Capsicum annuum, mild varieties) | | | Show Entry |
| Caryophyllen-beta | Not Available | PHUB000111 | 111 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | Caryophyllen; Caryophyllen (trans-) | | NPNUFJAVOOONJE-GFUGXAQUSA-N | | (1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene | 204.357 | 3.01e-03 g/l | 5.35 | -4.83 | InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 | [H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C | | | Grape / Mandarin orange (Clementine, Tangerine) / Pepper | 14-Hydroxycaryophyllene-5,6-oxide / Caryophyllene-5,6-oxide-2,12-glycol | | Show Entry |
| Cedrene-beta | Not Available | PHUB000112 | 112 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | DYLPEFGBWGEFBB-DPORPMIOSA-N | | (2R,5S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0^{1,5}]undecane | 204.357 | 1.31e-03 g/l | 4.50 | -5.19 | InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15?/m1/s1 | [H][C@@]12CC3(CCC1=C)[C@H](C)CC[C@@]3([H])C2(C)C | | | Cheese | | | Show Entry |
| Copaene-alpha | Not Available | PHUB000113 | 113 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | VLXDPFLIRFYIME-XIQJJJERSA-N | | (1S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene | 204.357 | 1.81e-03 g/l | 3.75 | -5.05 | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1 | [H][C@@]12C3C(C)=CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C | | | Grape / Mandarin orange (Clementine, Tangerine) | | | Show Entry |
| Cubebene-alpha | Not Available | PHUB000114 | 114 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | XUEHVOLRMXNRKQ-ANLGBYQQSA-N | | (1R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0^{1,5}]dec-3-ene | 204.357 | 1.84e-03 g/l | 3.88 | -5.05 | InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13?,14?,15+/m1/s1 | CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(C)C2C13 | | | Cheese | | | Show Entry |
| Curcumene-alpha | Not Available | PHUB000115 | 115 | 202.172150708 | C15H22 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | VMYXUZSZMNBRCN-UHFFFAOYSA-N | | 1-methyl-4-(6-methylhept-5-en-2-yl)benzene | 202.341 | 9.91e-04 g/l | 6.15 | -5.31 | InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3 | CC(CCC=C(C)C)C1=CC=C(C)C=C1 | | | Ginger | | | Show Entry |
| Deoxylactucin (8-) | Not Available | PHUB000116 | 116 | 260.104858995 | C15H16O4 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | NIYXMGSLECQTQT-BPNCWPANSA-N | | (3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione | 260.289 | 1.05e+00 g/l | 0.99 | -2.39 | InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1 | CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(CO)=CC2=O | -2.7605630390411546 | 14.95496675496315 | Chicory / Lettuce | 8-Deoxylactucin glucuronide / 8-Deoxylactucin 15-sulfate / Deoxylactucin (8-) | | Show Entry |
| Elemene-gamma | Not Available | PHUB000117 | 117 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | BQSLMQNYHVFRDT-LSDHHAIUSA-N | | (1S,2S)-1-ethenyl-1-methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane | 204.357 | 9.10e-03 g/l | 5.09 | -4.35 | InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m0/s1 | CC(C)=C1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C | | | Cheese | | | Show Entry |
| Farnesal | Not Available | PHUB000118 | 118 | 220.182715393 | C15H24O | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | YHRUHBBTQZKMEX-UHFFFAOYSA-N | | 3,7,11-trimethyldodeca-2,6,10-trienal | 220.356 | 3.29e-02 g/l | 5.56 | -3.83 | InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3 | CC(C)=CCCC(C)=CCCC(C)=CC=O | -4.056097311875405 | | | Farnesol | | Show Entry |
| Farnesene-alpha | Not Available | PHUB000119 | 119 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | CXENHBSYCFFKJS-UHFFFAOYSA-N | | 3,7,11-trimethyldodeca-1,3,6,10-tetraene | 204.357 | 5.19e-03 g/l | 5.70 | -4.60 | InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3 | [H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C | | | Apple / Grape / Pear | | | Show Entry |
| Farnesene-beta | Not Available | PHUB000120 | 120 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | JSNRRGGBADWTMC-UHFFFAOYSA-N | | 7,11-dimethyl-3-methylidenedodeca-1,6,10-triene | 204.357 | 3.38e-03 g/l | 5.70 | -4.78 | InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3 | [H]C(CCC(=C)C=C)=C(C)CCC=C(C)C | | | Apple / Grape / Mandarin orange (Clementine, Tangerine) | | | Show Entry |
| Farnesol | Not Available | PHUB000121 | 121 | 222.198365457 | C15H26O | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | 3,7,11-trimethyldodeca-2,6,10-trien-1-ol | | CRDAMVZIKSXKFV-UHFFFAOYSA-N | | 3,7,11-trimethyldodeca-2,6,10-trien-1-ol | 222.372 | 5.87e-02 g/l | 4.84 | -3.58 | InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3 | CC(C)=CCCC(C)=CCCC(C)=CCO | -2.2170474067294528 | 16.33002421872553 | Apple | 3,7-Dimethyl-2-octaen-1,8-dioic acid / 3,7-Dimethyl-6-octaen-1,8-dioic acid / 3,7-Dimethyl-2,7-decadien-1,10-dioic acid / 3,7-Dimethyl-octan-1,8-dioic acid / 3,7-Dimethyl-7-decaen-1,10-dioic acid / Farnesol glucuronide / 12-Hydroxyfarnesol / Hydroxyfarnesol glucuronide / Farnesal / Farnesoic acid / Farnesyl monophosphate / Farnesyl pyrophosphate / Hildebrand's acids | | Show Entry |
| Germacrene B | Not Available | PHUB000122 | 122 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | GAIBLDCXCZKKJE-YZJXYJLZSA-N | | (1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene | 204.357 | 2.16e-03 g/l | 5.64 | -4.98 | InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+ | CC(C)C1CC\C(C)=C\CCC(=C)\C=C\1 | | | Grape | | | Show Entry |
| Guaiene | Not Available | PHUB000123 | 123 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | ADIDQIZBYUABQK-RWMBFGLXSA-N | | (1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene | 204.357 | 2.34e-02 g/l | 5.80 | -3.94 | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 | C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C | | | Grape | | | Show Entry |
| Gurjunene-alpha | Not Available | PHUB000124 | 124 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | SPCXZDDGSGTVAW-XIDUGBJDSA-N | | (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,4aH,5H,6H,7bH-cyclopropa[e]azulene | 204.357 | 1.23e-02 g/l | 4.45 | -4.22 | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1 | C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C | | | Cheese | | | Show Entry |
| Gurjunene-beta | Not Available | PHUB000125 | 125 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | IRCZVRWQUNZGSH-DKTYCGPESA-N | | (1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-decahydro-1H-cyclopropa[e]azulene | 204.357 | 2.40e-03 g/l | 3.75 | -4.93 | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1 | C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]1CCC3=C)C2(C)C | | | Cheese | | | Show Entry |
| Gurjunene-gamma | Not Available | PHUB000126 | 126 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | DUYRYUZIBGFLDD-ZXCYLUJYSA-N | | (3aR,4R,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene | 204.357 | 5.51e-03 g/l | 5.73 | -4.57 | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12?,13-,14-/m1/s1 | CC1CC[C@@H]2[C@H](C)CC[C@H](C=C12)C(C)=C | | | Cheese | | | Show Entry |
| Heliangin | Not Available | PHUB000127 | 127 | 362.172938557 | C20H26O6 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | Heliangine | | DZTWAOVNNLDWNH-AUWKULLQSA-N | | (1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0^{4,6}]tetradec-9-en-2-yl (2Z)-2-methylbut-2-enoate | 362.422 | 2.96e-01 g/l | 1.45 | -3.09 | InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1 | C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 | -3.006825452782963 | 14.524400735759391 | Jerusalem artichoke / Spinach / Sunflower | | | Show Entry |
| Himachalen-alpha | Not Available | PHUB000128 | 128 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | ZJSIKVDEOWWVEH-UHFFFAOYSA-N | | 3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene | 204.357 | 2.62e-03 g/l | 5.13 | -4.89 | InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3 | CC1=CC2C(CC1)C(=C)CCCC2(C)C | | | Apple | | | Show Entry |
| Himachalen-gamma | Not Available | PHUB000129 | 129 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | PUWNTRHCKNHSAT-UHFFFAOYSA-N | | 3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene | 204.357 | 8.46e-03 g/l | 5.57 | -4.38 | InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3 | CC1=CC2C(CC1)C(C)=CCCC2(C)C | | | Cheese | | | Show Entry |
| Humulene-alpha | Not Available | PHUB000130 | 130 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | Caryophyllene-alpha; Didymocarpene; Humulene | | FAMPSKZZVDUYOS-HRGUGZIWSA-N | | | 204.357 | 1.08e-02 g/l | 6.07 | -4.28 | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+ | C\C1=C/CC(C)(C)\C=C\C\C(C)=C\CC1 | | | Grape | | | Show Entry |
| Ipomoeamarone | Not Available | PHUB000131 | 131 | 250.156894568 | C15H22O3 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | WOFDWNOSFDVCDF-UHFFFAOYSA-N | | 1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one | 250.338 | 4.08e-02 g/l | 3.39 | -3.79 | InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3 | CC(C)CC(=O)CC1(C)CCC(O1)C1=COC=C1 | -2.868678686284605 | | Sweet potato | | | Show Entry |
| Isocaryophyllene | Not Available | PHUB000132 | 132 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | Caryophyllene-gamma | | NPNUFJAVOOONJE-FLFDDASRSA-N | | (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene | 204.357 | 3.01e-03 g/l | 5.35 | -4.83 | InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1 | [H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C/CCC2=C | | | Cloves | | | Show Entry |
| Lactucin | Not Available | PHUB000133 | 133 | 276.099773615 | C15H16O5 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | VJQAFLAZRVKAKM-UHFFFAOYSA-N | | 4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione | 276.288 | 6.84e+00 g/l | -0.28 | -1.61 | InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3 | CC1=C2C(C3OC(=O)C(=C)C3C(O)C1)C(CO)=CC2=O | -2.760564152181555 | 14.501448515250594 | Chicory / Lettuce | Lactucin sulfate / Lactucin glucuronide / Lactucin | | Show Entry |
| Lactupicrin | Not Available | PHUB000134 | 134 | 410.136553048 | C23H22O7 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | Intibin | | UMVSOHBRAQTGQI-XGARDCMYSA-N | | (3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate | 410.422 | 8.77e-02 g/l | 1.99 | -3.67 | InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1 | CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)CC1=CC=C(O)C=C1)C(CO)=CC2=O | -2.7605641572173 | 9.496422100642308 | Chicory / Lettuce | | | Show Entry |
| Longifolene | Not Available | PHUB000135 | 135 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | Junipene; Kiromatsuene | | PDSNLYSELAIEBU-UHFFFAOYSA-N | | 3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.0^{2,9}]undecane | 204.357 | 1.26e-03 g/l | 4.65 | -5.21 | InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3 | CC12CCCC(C)(C)C3C(CCC13)C2=C | | | Cheese | 14-hydroxyisolongifoldaldehyde | | Show Entry |
| Lubimin | Not Available | PHUB000136 | 136 | 236.177630013 | C15H24O2 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | CEVNHRPKRNTGKO-ZSAUSMIDSA-N | | (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde | 236.355 | 1.15e-01 g/l | 2.38 | -3.31 | InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1 | C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C | -2.699829526325887 | 15.224898869195531 | Damaged potato | | | Show Entry |
| Matricin | Not Available | PHUB000137 | 137 | 306.146723808 | C17H22O5 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | Proazulene | | SYTRJRUSWMMZLV-UHFFFAOYSA-N | 29041-35-8 | 9-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate | 306.358 | 8.96e-01 g/l | 1.84 | -2.53 | InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3 | CC1C2C(OC1=O)C1C(C=CC1(C)O)=C(C)CC2OC(C)=O | -3.133392285683159 | 14.235042785360863 | Chamomile tea / Roman camomile | | | Show Entry |
| Muurolene-alpha | Not Available | PHUB000138 | 138 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | QMAYBMKBYCGXDH-UHFFFAOYSA-N | | 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene | 204.357 | 1.03e-02 g/l | 5.00 | -4.30 | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3 | CC(C)C1CC=C(C)C2CCC(C)=CC12 | | | Grape | | | Show Entry |
| Muurolene-gamma | Not Available | PHUB000139 | 139 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | WRHGORWNJGOVQY-UHFFFAOYSA-N | | 7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene | 204.357 | 5.94e-03 g/l | 4.48 | -4.54 | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3 | CC(C)C1CCC(=C)C2CCC(C)=CC12 | | | Cheese | | | Show Entry |
| Nobilin | Not Available | PHUB000140 | 140 | 346.178023937 | C20H26O5 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | QFINJHBXXJQKPB-QLDBJWRKSA-N | | 9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate | 346.423 | 9.95e-02 g/l | 2.15 | -3.54 | InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+ | [H]\C(C)=C(/C)C(=O)OC1C\C(C)=C([H])\CC(O)\C(C)=C([H])\C2OC(=O)C(=C)C12 | -2.9935354730536687 | 14.554784191941438 | Chamomile tea / Roman camomile | | | Show Entry |
| Nootkatone | Not Available | PHUB000141 | 141 | 218.167065328 | C15H22O | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | WTOYNNBCKUYIKC-JMSVASOKSA-N | | (4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one | 218.34 | 2.88e-02 g/l | 3.89 | -3.88 | InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 | C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C | -4.825729591983798 | 18.412459882920057 | Grapefruit | Nootkatone-13,14-diol | | Show Entry |
| Patchoulen-beta | Not Available | PHUB000142 | 142 | 190.172150708 | C14H22 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | ZPKGZYDIXRIBAI-UHFFFAOYSA-N | | 5,11,11-trimethyltricyclo[6.2.1.0^{2,6}]undec-2(6)-ene | 190.33 | 3.06e-02 g/l | 4.84 | -3.79 | InChI=1S/C14H22/c1-9-4-6-11-12(9)8-10-5-7-13(11)14(10,2)3/h9-10,13H,4-8H2,1-3H3 | CC1CCC2=C1CC1CCC2C1(C)C | | | Cheese | | | Show Entry |
| Phytuberin | Not Available | PHUB000143 | 143 | 294.183109317 | C17H26O4 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | YARAJYKHRCCDLG-XLNGHYISSA-N | | 2-[(1R,5R,8S,11R)-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl]propan-2-yl acetate | 294.391 | 8.24e-03 g/l | 3.66 | -4.55 | InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1 | [H][C@]1(CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1)C(C)(C)OC(C)=O | -4.11312517597911 | | Damaged potato | | | Show Entry |
| Rishitin | Not Available | PHUB000144 | 144 | 222.161979948 | C14H22O2 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | XSCYYIVXGBKTOC-GZZJDILISA-N | | (1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol | 222.328 | 1.51e+00 g/l | 1.91 | -2.17 | InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1 | [H]O[C@@H]1CC2=C(C([H])([H])[C@@H](CC2)C(=C([H])[H])C([H])([H])[H])[C@@]([H])([C@H]1O[H])C([H])([H])[H] | -3.1825271361161964 | 13.693797446447238 | Damaged potato / Tomato | | | Show Entry |
| Rotundone | Not Available | PHUB000145 | 145 | 218.167065328 | C15H22O | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | NUWMTBMCSQWPDG-UHFFFAOYSA-N | | 3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulen-1-one | 218.34 | 1.11e-01 g/l | 4.04 | -3.29 | InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3 | CC1CC(=O)C2=C1CC(CCC2C)C(C)=C | -4.970019100795242 | | Grape wine / Pepper | | | Show Entry |
| Selinene-beta | Not Available | PHUB000146 | 146 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | YOVSPTNQHMDJAG-QLFBSQMISA-N | | (4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene | 204.357 | 3.28e-03 g/l | 5.26 | -4.79 | InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 | [H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)=C | | | Grape | | | Show Entry |
| Sesquiphellandrene | Not Available | PHUB000147 | 147 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | PHWISBHSBNDZDX-UHFFFAOYSA-N | | 3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohex-1-ene | 204.357 | 2.03e-03 g/l | 5.71 | -5.00 | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3 | CC(CCC=C(C)C)C1CCC(=C)C=C1 | | | Ginger | | | Show Entry |
| Sinensal-alpha | Not Available | PHUB000148 | 148 | 218.167065328 | C15H22O | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | PFSTYGCNVAVZBK-JQGMZEBDSA-N | | (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal | 218.34 | 1.62e-02 g/l | 5.06 | -4.13 | InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+ | C\C(CC\C=C(/C)C=O)=C/C\C=C(/C)C=C | -4.173218683361245 | | Sweet orange | | | Show Entry |
| Sinensal-beta | Not Available | PHUB000149 | 149 | 218.167065328 | C15H22O | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | NOPLRNXKHZRXHT-YFVJMOTDSA-N | | (2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal | 218.34 | 6.92e-03 g/l | 4.81 | -4.50 | InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+ | C\C(CC\C=C(/C)C=O)=C/CCC(=C)C=C | -4.173217367722673 | | Sweet orange | | | Show Entry |
| Theaspirane | Not Available | PHUB000150 | 150 | 194.167065328 | C13H22O | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | GYUZHTWCNKINPY-YPMHNXCESA-N | | (2R,5R)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene | 194.318 | 3.19e-02 g/l | 4.29 | -3.79 | InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3/t11-,13+/m1/s1 | C[C@@H]1CC[C@]2(O1)C(C)=CCCC2(C)C | -4.219229363935523 | | Grape | | | Show Entry |
| Trans-Muurola-4(14),5-diene | Not Available | PHUB000151 | 151 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | RNDFUOKDULDZPR-AMIUJLCOSA-N | | (1S,4R)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene | 204.357 | 5.45e-03 g/l | 5.48 | -4.57 | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14?/m1/s1 | CC(C)[C@@H]1CC[C@@H](C)C2CCC(=C)C=C12 | | | Cheese | | | Show Entry |
| Valencene | Not Available | PHUB000152 | 152 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | QEBNYNLSCGVZOH-NFAWXSAZSA-N | | (3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene | 204.357 | 2.87e-03 g/l | 5.86 | -4.85 | InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 | C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C | | | Orange juice | | | Show Entry |
| Ylangene | Not Available | PHUB000153 | 153 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | 8-isocopaene | | VLXDPFLIRFYIME-MWHZVNNOSA-N | | (1S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene | 204.357 | 1.81e-03 g/l | 3.75 | -5.05 | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m0/s1 | CC(C)C1CC[C@@]2(C)C3CC=C(C)C2C13 | | | Grape | | | Show Entry |
| Zingiberene | Not Available | PHUB000154 | 154 | 204.187800773 | C15H24 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | KKOXKGNSUHTUBV-LSDHHAIUSA-N | | (5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene | 204.357 | 6.31e-03 g/l | 5.77 | -4.51 | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1 | [H][C@@]1(CC=C(C)C=C1)[C@@H](C)CCC=C(C)C | | | Ginger | | | Show Entry |
| 2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid | Not Available | PHUB000155 | 155 | 602.397124839 | C39H54O5 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | | | QYNZDAXHBDWWFS-UDUPULDKSA-N | | 11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | 602.856 | 2.18e-04 g/l | 7.65 | -6.44 | InChI=1S/C39H54O5/c1-34(2)19-21-39(33(42)43)22-20-37(6)26(27(39)23-34)14-15-30-36(5)24-28(40)32(35(3,4)29(36)17-18-38(30,37)7)44-31(41)16-13-25-11-9-8-10-12-25/h8-14,16,27-30,32,40H,15,17-24H2,1-7H3,(H,42,43)/b16-13-/t27?,28-,29+,30?,32+,36+,37-,38-,39+/m1/s1 | [H]C12CCC3(C)C(CC=C4C5CC(C)(C)CCC5(CCC34C)C(O)=O)C1(C)CC(O)C(OC(=O)\C=C/C1=CC=CC=C1)C2(C)C | -3.1748220896893993 | 4.74425919240689 | Apple | | | Show Entry |
| Alphitolic acid | Not Available | PHUB000156 | 156 | 470.339609961 | C30H46O4 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | (1R,3aS,5aS,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7 | | YVFUWFRLVWFNLF-LAYMWGLGSA-N | | (1R,3aS,5aS,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,11bH,12H,13bH-cyclopenta[a]chrysene-3a-carboxylic acid | 470.694 | 4.27e-03 g/l | 5.67 | -5.04 | InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,18,20-24,31-32H,1,9-16H2,2-7H3,(H,33,34)/t18-,20+,21?,22?,23?,24-,27-,28+,29+,30-/m0/s1 | [H]OC(=O)[C@]12CC[C@]([H])(C1C1=CCC3[C@@]4(C)C[C@@]([H])(O[H])[C@]([H])(O[H])C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C | -3.159816461820133 | 4.718131465363965 | Jujube | | | Show Entry |
| Alphitolic acid (3-O-p-coumaroyl-) | Not Available | PHUB000157 | 157 | 618.392039459 | C39H54O6 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | | | AQHKWALTXQHZKK-XNTDXEJSSA-N | | 10-hydroxy-9-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid | 618.855 | 5.24e-04 g/l | 6.29 | -6.07 | InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+ | CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C12)C(O)=O | -3.174815300471448 | 4.748302728362151 | Jujube | | | Show Entry |
| Avenacin A-1 | Not Available | PHUB000159 | 159 | 1093.545758697 | C55H83NO21 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | SYXUBXTYGFJFEH-PFTGTSLFSA-N | | (2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10R,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-3,6b,10,12a,12b,14a-hexamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl 2-(methylamino)benzoate | 1094.255 | 3.14e-01 g/l | 1.30 | -3.54 | InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1 | CNC1=CC=CC=C1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C[C@@]1(C)C=O | 2.131699965973757 | 11.87477210832018 | Oat | | | Show Entry |
| Avenacin B-2 | Not Available | PHUB000160 | 160 | 1048.524294976 | C54H80O20 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | RTMPAEPNXWUCGZ-ITFDNFFVSA-N | | (2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-3,6b,10,10,12a,12b,14a-heptamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl benzoate | 1049.214 | 1.13e-01 g/l | 1.75 | -3.97 | InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1 | CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H]2O[C@]22[C@@H]3C[C@@](C)(C=O)[C@H](C[C@]3(C)[C@@H](O)C[C@@]12C)OC(=O)C1=CC=CC=C1)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.9810835766873387 | 11.873923173185984 | Oat | | | Show Entry |
| Azukisaponin III | Not Available | PHUB000161 | 161 | 810.440171425 | C42H66O15 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | FXYSHYMHTAACSV-UHFFFAOYSA-N | | 6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | 810.975 | 9.20e-02 g/l | 2.24 | -3.95 | InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53) | CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O | -3.648377595753678 | 3.340259240783751 | Azuki bean | | | Show Entry |
| Barringtogenol C | Not Available | PHUB000162 | 162 | 490.36582471 | C30H50O5 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | Jegosapogenol; Theasapogenol B | | AYDKOFQQBHRXEW-AAUPIIFFSA-N | | (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol | 490.725 | 3.16e-02 g/l | 3.77 | -4.19 | InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 | CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O | -0.8351218782716174 | 13.316977398747767 | Tea | | | Show Entry |
| Betulinic acid | Not Available | PHUB000163 | 163 | 456.360345406 | C30H48O3 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2; Betulic acid; Gratiolone; Mairin; Melaleucin; Platanol; Platanolic acid | | QGJZLNKBHJESQX-UOTMTCHLSA-N | | (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid | 456.711 | 2.04e-04 g/l | 5.34 | -6.35 | InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20?,21?,22?,23-,24?,27-,28+,29+,30-/m0/s1 | CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12)C(O)=O | -0.8351229684482064 | 4.748313577998887 | Common oregano / Jujube | | | Show Entry |
| Betulonic acid | Not Available | PHUB000164 | 164 | 454.344695341 | C30H46O3 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | (1R,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a | | SLJTWDNVZKIDAU-FLPHSFLBSA-N | | (1R,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid | 454.695 | 1.39e-04 g/l | 5.81 | -6.51 | InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30?/m0/s1 | [H]OC(=O)C12CC[C@@]([H])(C(C)=C)[C@]1([H])[C@@]1([H])CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2 | -7.470884964482933 | 4.748312444687208 | Jujube | | | Show Entry |
| Colubrinic acid | Not Available | PHUB000165 | 165 | 470.339609961 | C30H46O4 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | Zizyberanalic acid | | SLWJVQQNDGLXTK-IMBMMKFRSA-N | | (1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-5-carboxylic acid | 470.694 | 5.96e-04 g/l | 5.08 | -5.90 | InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1 | [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5([H])[C@@H](CC[C@@]5(CC[C@@]34C)C(O)=O)C(C)=C)[C@@]1(C)[C@H](C=O)[C@@H](O)C2(C)C | -3.1018548035078797 | 4.682465638975039 | Jujube | | | Show Entry |
| Erythrodiol | Not Available | PHUB000166 | 166 | 442.38108085 | C30H50O2 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | | | PSZDOEIIIJFCFE-OSQDELBUSA-N | | (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol | 442.728 | 3.81e-04 g/l | 6.75 | -6.07 | InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 | [H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C | -0.6408884388998324 | 18.92077743176088 | Olive oil | | | Show Entry |
| Ginsenoside Re | Not Available | PHUB000167 | 167 | 946.5501158 | C48H82O18 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | PWAOOJDMFUQOKB-WCZZMFLVSA-N | | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | 947.166 | 8.12e-01 g/l | 0.60 | -3.07 | InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O | -3.612182629439554 | 11.8523276816068 | | Ginsenoside Rg1 / Ginsenoside Rh1 / Ginsenoside Rg2 / Ginsenoside F1 / Protopanaxatriol | | Show Entry |
| Ginsenoside Rf | Not Available | PHUB000168 | 168 | 800.492206998 | C42H72O14 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | UZIOUZHBUYLDHW-XUBRWZAZSA-N | | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 801.024 | 4.20e-01 g/l | 1.13 | -3.28 | InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 | CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.9275261399973713 | 12.088800853764246 | Ginseng | | | Show Entry |
| Ginsenoside Rg1 | Not Available | PHUB000169 | 169 | 800.492206998 | C42H72O14 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | | | YURJSTAIMNSZAE-HHNZYBFYSA-N | | (2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 801.024 | 3.04e-01 g/l | 1.00 | -3.42 | InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 | CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.9810835428030016 | 11.909332023511933 | | Ginsenoside Re | | Show Entry |
| Glycyrrhetinic acid | Not Available | PHUB000170 | 170 | 470.339609961 | C30H46O4 | Terpenoids | Triterpenoids | Saponins | Terpenoid metabolites | Triterpenoid metabolites | Saponins (parent, host and microbial metabolites) | 18β-glycyrrhetinic acid; Glycyrrhetic acid; Glycyrrhetic acid (alpha-); Glycyrrhetin | | MPDGHEJMBKOTSU-WFJWTYAKSA-N | | (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid | 470.694 | 1.72e-03 g/l | 5.45 | -5.44 | InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 | CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O | -0.8351069321304386 | 4.44433188134718 | Liquorice | Glycyrrhetinic acid | | Show Entry |
| Glycyrrhizin | Not Available | PHUB000171 | 171 | 822.403785916 | C42H62O16 | Terpenoids | Triterpenoids | Saponins | Terpenoid metabolites | Triterpenoid metabolites | Saponins (parent, host and microbial metabolites) | | | LPLVUJXQOOQHMX-QWBHMCJMSA-N | | (2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | 822.942 | 5.45e-02 g/l | 2.78 | -4.18 | InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O | -3.7319808463593795 | 2.961005004154196 | Liquorice | Glycyrrhetinic acid / Glycyrrhetinic acid 3-O-glucuronide / Glycyrrhetinic acid 30-O-glucuronide / Glycyrrhetinic acid 3-O-sulfate / Glycyrrhetinic acid 3-O-sulfate-30-glucuronide / 3 β-monoglucuronyl-18-β-glycyrrhetinic acid / Glycyrrhizin | | Show Entry |
| Limonin | Not Available | PHUB000172 | 172 | 470.194067926 | C26H30O8 | Terpenoids | Triterpenoids | Limonoids | Terpenoid metabolites | Triterpenoid metabolites | Limonoids (parent, host and microbial metabolites) | Citrolimonin; Dictamnolactone; Evodin; Obaculactone | | KBDSLGBFQAGHBE-MSGMIQHVSA-N | | (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosane-5,12,17-trione | 470.518 | 7.99e-02 g/l | 3.47 | -3.77 | InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 | CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)C1=COC=C1 | -2.8525572165882376 | 19.475883044026496 | Grapefruit / Sour orange / Sweet orange | | | Show Entry |
| lupeol | Not Available | PHUB000174 | 174 | 426.38616623 | C30H50O | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | | | MQYXUWHLBZFQQO-KIIHVYTKSA-N | | (1R,3aR,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol | 426.729 | 1.95e-04 g/l | 5.97 | -6.34 | InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21?,22?,23?,24-,25?,27+,28-,29+,30+/m0/s1 | CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12 | -0.835121835136265 | 19.48943339017772 | Peanut | | | Show Entry |
| Maslinic acid | Not Available | PHUB000175 | 175 | 472.355260026 | C30H48O4 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Terpenoid metabolites | Miscellaneous terpenoid metabolites | Miscelleanous triterpenoid metabolites | | | MDZKJHQSJHYOHJ-LLICELPBSA-N | | (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | 472.71 | 4.04e-03 g/l | 6.06 | -5.07 | InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 | [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O | -3.1598164618201197 | 4.744259192011683 | Apple / Olive oil | Maslinic acid | | Show Entry |
| maslinic acid (3-O-p-Coumaroyl-) | Not Available | PHUB000176 | 176 | 618.392039459 | C39H54O6 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | | | KWLOAKAXMOYBRK-GDNBJRDFSA-N | | 11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | 618.855 | 5.24e-04 g/l | 7.15 | -6.07 | InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10- | CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O | -3.1748220896893993 | 4.744249566514599 | Jujube | | | Show Entry |
| Medicagenic acid | Not Available | PHUB000178 | 178 | 502.329439201 | C30H46O6 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | IDGXIXSKISLYAC-WNTKNEGGSA-N | | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid | 502.692 | 6.10e-03 g/l | 4.15 | -4.92 | InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 | CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(O)=O | -3.1694008449601303 | 4.282658569011439 | Alfalfa | | | Show Entry |
| Nomilin | Not Available | PHUB000179 | 179 | 514.220282675 | C28H34O9 | Terpenoids | Triterpenoids | Limonoids | Not Available | Not Available | Not Available | | | KPDOJFFZKAUIOE-WNGDLQANSA-N | | (1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icosan-13-yl acetate | 514.571 | 4.49e-02 g/l | 3.59 | -4.06 | InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1 | CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)C3=COC=C3)[C@@]12C | -2.872740283871594 | 19.594972602551888 | Sour orange | | | Show Entry |
| Obacunone | Not Available | PHUB000180 | 180 | 454.199153306 | C26H30O7 | Terpenoids | Triterpenoids | Limonoids | Not Available | Not Available | Not Available | Casimirolide | | MAYJEFRPIKEYBL-OASIGRBWSA-N | | (1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione | 454.519 | 2.37e-02 g/l | 3.76 | -4.28 | InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 | C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2C1=COC=C1 | -2.8727490624590906 | 19.63172958869265 | Sour orange | | | Show Entry |
| Oleanolic acid | Not Available | PHUB000181 | 181 | 456.360345406 | C30H48O3 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Terpenoid metabolites | Triterpenoid metabolites | Miscelleanous triterpenoid metabolites | | | MIJYXULNPSFWEK-GTOFXWBISA-N | | (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | 456.711 | 8.17e-04 g/l | 7.09 | -5.75 | InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 | [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O | -0.835123022210091 | 4.744260336518661 | Common oregano / Jujube / Olive oil / White sage (Salvia apiana) | Oleanolic acid (Hydroxyl-) / Oleanolic acid (Dihydroxyl-) / Oleanolic acid | | Show Entry |
| Oleanolic acid 3-O-glucuronide | Not Available | PHUB000182 | 182 | 632.392433383 | C36H56O9 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | IUCHKMAZAWJNBJ-RCYXVVTDSA-N | | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 632.835 | 6.84e-03 g/l | 4.66 | -4.97 | InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1 | [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O | -3.686499495698754 | 3.5644236469576653 | Common beetroot | | | Show Entry |
| Oleanonic acid | Not Available | PHUB000183 | 183 | 454.344695341 | C30H46O3 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | | | FMIMFCRXYXVFTA-FUAOEXFOSA-N | | (4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | 454.695 | 5.32e-04 g/l | 7.15 | -5.93 | InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1 | CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O | -7.470885013133295 | 4.744259192580447 | Jujube | | | Show Entry |
| Phaseoloside D | Not Available | PHUB000184 | 184 | 1380.656156569 | C65H104O31 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | CVMFAOXHGIFMQV-BVXNWBLKSA-N | | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylic acid | 1381.516 | 1.88e+00 g/l | 0.39 | -2.87 | InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(O)=O)O[C@@H]3CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | -3.6855192304481084 | 3.3483467634822572 | Common bean | | | Show Entry |
| Soyasapogenol B | Not Available | PHUB000185 | 185 | 1268.603727071 | C59H96O29 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | XFXHYKZIZSNVSQ-TZRAUYBZSA-N | | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | 1269.388 | 4.19e+00 g/l | -0.66 | -2.48 | InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1 | [H][C@@]1(O[C@@H]2[C@H](O)C(C)(C)C[C@@]3([H])C4=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@](C)(CO)[C@]6([H])CC[C@@]5(C)[C@]4(C)CC[C@@]23C)OC[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | -3.6855133211578024 | 3.317895771888535 | Soy bean | | | Show Entry |
| Soyasaponin A1 | Not Available | PHUB000186 | 186 | 1268.603727071 | C59H96O29 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | XFXHYKZIZSNVSQ-TZRAUYBZSA-N | | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | 1269.388 | 4.19e+00 g/l | -0.66 | -2.48 | InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1 | [H][C@@]1(O[C@@H]2[C@H](O)C(C)(C)C[C@@]3([H])C4=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@](C)(CO)[C@]6([H])CC[C@@]5(C)[C@]4(C)CC[C@@]23C)OC[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | -3.6855133211578024 | 3.317895771888535 | Soy bean | | | Show Entry |
| Soyasaponin I | Not Available | PHUB000187 | 187 | 942.518815672 | C48H78O18 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | PTDAHAWQAGSZDD-IOVCITQVSA-N | | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | 943.134 | 2.25e-01 g/l | 2.17 | -3.62 | InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 | [H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | -3.6486744308927874 | 3.317895772495015 | Chickpea / Common bean / Lentils / Soy bean | | | Show Entry |
| Spinasaponin A | Not Available | PHUB000188 | 188 | 794.445256805 | C42H66O14 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | BQPYEFAVIPEQIK-CGCSGISQSA-N | | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | 794.976 | 5.82e-02 g/l | 3.24 | -4.14 | InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1 | CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O | -3.648377575284355 | 3.4188561271238287 | Spinach | | | Show Entry |
| Theasaponin | Not Available | PHUB000189 | 189 | 1232.582597702 | C59H92O27 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | BWPGKXYWPBQBPV-MWQJAWBESA-N | | (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | 1233.358 | 1.49e+00 g/l | 0.77 | -2.92 | InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1 | [H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(C)=O)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C | -3.672687979278853 | 3.301992370076992 | Tea | | | Show Entry |
| Ursolic acid | Not Available | PHUB000190 | 190 | 456.360345406 | C30H48O3 | Terpenoids | Triterpenoids | Ursanes | Not Available | Not Available | Not Available | Malol; Malolic acid; Micromerol; Prunol; Urson | | WCGUUGGRBIKTOS-GPOJBZKASA-N | | (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | 456.711 | 5.90e-04 g/l | 6.35 | -5.89 | InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 | [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O | -0.8351230225624989 | 4.744126566233528 | American cranberry / Apple / Bilberry / Common oregano / Common persimmon / Common sage / Common thyme / Guava / Mustard / Olive, green / Pear / Rosemary / Star fruit / Sweet basil / Sweet cherry / White sage (Salvia apiana) | | | Show Entry |
| Ursolic acid (2-alpha-hydroxy-) | Not Available | PHUB000191 | 191 | 472.355260026 | C30H48O4 | Terpenoids | Triterpenoids | Ursanes | Not Available | Not Available | Not Available | Corosolic acid; Glucosol | | HFGSQOYIOKBQOW-ZSDYHTTISA-N | | (1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | 472.71 | 4.57e-03 g/l | 5.49 | -5.01 | InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 | C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O | -3.1598164618201268 | 4.744125421374318 | Apple | | | Show Entry |
| Ursolic acid (cis-3-O-hydroxycinnamoyl-) | Not Available | PHUB000192 | 192 | 602.397124839 | C39H54O5 | Terpenoids | Triterpenoids | Ursanes | Not Available | Not Available | Not Available | | | ZOXDAGKKDOEJBW-HNPRZPGGSA-N | | (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | 602.856 | 1.47e-04 g/l | 7.92 | -6.61 | InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/b15-10-/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39+/m1/s1 | C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O | -5.954731874958879 | 4.744115799385438 | American cranberry | | | Show Entry |
| Ursolic acid (trans-3-O-hydroxycinnamoyl-) | Not Available | PHUB000193 | 193 | 602.397124839 | C39H54O5 | Terpenoids | Triterpenoids | Ursanes | Not Available | Not Available | Not Available | | | ZOXDAGKKDOEJBW-YVZDRRNJSA-N | | (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | 602.856 | 1.47e-04 g/l | 7.92 | -6.61 | InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/b15-10+/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39+/m1/s1 | C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O | -5.954731874958879 | 4.744115799385438 | American cranberry | | | Show Entry |
| Uvaol | Not Available | PHUB000194 | 194 | 442.38108085 | C30H50O2 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | | | XUARCIYIVXVTAE-CXNZXGKSSA-N | | (3S,6aR,6bS,8aS,11R,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol | 442.728 | 2.72e-04 g/l | 6.13 | -6.21 | InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22?,23?,24+,25?,27+,28-,29-,30-/m1/s1 | C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2[C@H]1C | -0.6357052290198816 | 18.953297110466607 | Common oregano / Olive oil / White sage (Salvia apiana) | | | Show Entry |
| Yamogenin | Not Available | PHUB000195 | 195 | 414.313395212 | C27H42O3 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | WQLVFSAGQJTQCK-CAKNJAFZSA-N | | (1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol | 414.63 | 5.52e-04 g/l | 4.15 | -5.88 | InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1 | -1.3962771891939112 | 18.204289505503816 | Asparagus | | | Show Entry |
| Zizyberenalic acid | Not Available | PHUB000196 | 196 | 452.329045277 | C30H44O3 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | | | GUPQNHIGLNUBOG-HYYJCJJOSA-N | | (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icos-15-ene-5-carboxylic acid | 452.679 | 2.56e-04 g/l | 6.21 | -6.25 | InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21?,22-,23?,24?,27+,28+,29-,30-/m0/s1 | CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@]5(C)[C@@H](CC[C@@]34C)C(C)(C)C=C5C=O)C12)C(O)=O | -4.758072629298545 | 4.69638139322645 | Jujube | | | Show Entry |
| Phytol | Not Available | PHUB000197 | 197 | 296.307915908 | C20H40O | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | BOTWFXYSPFMFNR-PYDDKJGSSA-N | | (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol | 296.539 | 1.10e-04 g/l | 7.89 | -6.43 | InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO | -2.217044680584718 | 16.330030451338093 | Asparagus / Broad bean / Lettuce / Olive oil / Rapeseed oil / Tea | Phytanic acid / Phytenic acid (trans-delta 2-) / Phytenic acid (cis-delta 2-) / Phytenic acid (trans-delta 3-) / Phytenic acid (cis-delta 3-) / Phytenic acid (3-methylene) / Hydroxyphytanic acid (alpha-) / Pristanic acid | | Show Entry |
| 16-H1-phytoprostane | Not Available | PHUB000198 | 198 | 326.209324066 | C18H30O5 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | TZQUATAURWLGJI-ZHACJKMWSA-N | | 8-{6-[(1E)-3-hydroxypent-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}octanoic acid | 326.433 | 7.39e-02 g/l | 3.41 | -3.65 | InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16-12-17(15)23-22-16)8-6-4-3-5-7-9-18(20)21/h10-11,13-17,19H,2-9,12H2,1H3,(H,20,21)/b11-10+ | CCC(O)\C=C\C1C2CC(OO2)C1CCCCCCCC(O)=O | -1.741533217492416 | 4.721786848546526 | | | | Show Entry |
| 16-D1-phytoprostane | Not Available | PHUB000199 | 199 | 326.209324066 | C18H30O5 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | MUKVIZSNYWHGCM-ZHACJKMWSA-N | | 8-{5-hydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]-3-oxocyclopentyl}octanoic acid | 326.433 | 3.64e-01 g/l | 2.34 | -2.95 | InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+ | CCC(O)\C=C\C1C(CCCCCCCC(O)=O)C(O)CC1=O | -1.710500280875582 | 4.721786859569521 | | | | Show Entry |
| 16-E1-phytoprostane | Not Available | PHUB000200 | 200 | 326.209324066 | C18H30O5 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | PLXNUXTXNUIUNK-ZHACJKMWSA-N | | 8-{3-hydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl}octanoic acid | 326.433 | 3.92e-01 g/l | 2.33 | -2.92 | InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+ | CCC(O)\C=C\C1C(O)CC(=O)C1CCCCCCCC(O)=O | -1.7418905214213758 | 4.784583694934138 | | | | Show Entry |
| 16-F1-phytoprostane | Not Available | PHUB000201 | 201 | 328.22497413 | C18H32O5 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | RQXBHXSBLSHCPO-ZHACJKMWSA-N | | 8-{3,5-dihydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]cyclopentyl}octanoic acid | 328.449 | 3.46e-01 g/l | 3.12 | -2.98 | InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+ | CCC(O)\C=C\C1C(O)CC(O)C1CCCCCCCC(O)=O | -1.741888504869572 | 4.721786848355061 | Beer / linseed oil / Olive oil / Rapeseed oil / soybean oil | | | Show Entry |
| 16-J1-phytoprostane | Not Available | PHUB000202 | 202 | 308.198759382 | C18H28O4 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | FWGSZKXOWWJSMJ-VAWYXSNFSA-N | | 8-{5-[(1E)-3-hydroxypent-1-en-1-yl]-4-oxocyclopent-2-en-1-yl}octanoic acid | 308.418 | 4.71e-02 g/l | 3.52 | -3.82 | InChI=1S/C18H28O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+ | CCC(O)\C=C\C1C(CCCCCCCC(O)=O)C=CC1=O | -1.710306155769828 | 4.78458370473422 | | | | Show Entry |
| 16-A1-phytoprostane | Not Available | PHUB000203 | 203 | 308.198759382 | C18H28O4 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | OXXJZDJLYSMGIQ-ZRDIBKRKSA-N | | 8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}octanoic acid | 308.418 | 5.39e-02 g/l | 3.47 | -3.76 | InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+ | CCC(O)\C=C\C1C=CC(=O)C1CCCCCCCC(O)=O | -1.710293909086898 | 4.784583704739449 | | | | Show Entry |
| 16-B1-phytoprostane | Not Available | PHUB000204 | 204 | 308.198759382 | C18H28O4 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | 16-L1-phytoprostane | | WJSAFQZKYVRPGM-ZRDIBKRKSA-N | | 8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}octanoic acid | 308.418 | 2.71e-02 g/l | 3.17 | -4.06 | InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+ | CCC(O)\C=C\C1=C(CCCCCCCC(O)=O)C(=O)CC1 | -1.6949143183842719 | 4.817523872625719 | Almond / Macroalgae / Melon / Olive oil / Olive, green / Red wine | | | Show Entry |
| 16-dJ1-phytoprostane | Not Available | PHUB000205 | 205 | 290.188194697 | C18H26O3 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | PDNGUFGDDNNXDJ-PMXBIMRSSA-N | | 8-[(5Z)-4-oxo-5-[(2Z)-pent-2-en-1-ylidene]cyclopent-2-en-1-yl]octanoic acid | 290.403 | 1.25e-02 g/l | 5.00 | -4.36 | InChI=1S/C18H26O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,11,13-15H,2,4-6,8-10,12H2,1H3,(H,20,21)/b7-3-,16-11- | CC\C=C/C=C1/C(CCCCCCCC(O)=O)C=CC1=O | -4.944597230224242 | 4.847787435177212 | | | | Show Entry |
| 9-H1-phytoprostane | Not Available | PHUB000206 | 206 | 326.209324066 | C18H30O5 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | UDHHBMXSVGWEAZ-ZHACJKMWSA-N | | (10E)-11-{6-ethyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl}-9-hydroxyundec-10-enoic acid | 326.433 | 8.20e-02 g/l | 3.40 | -3.60 | InChI=1S/C18H30O5/c1-2-14-15(17-12-16(14)22-23-17)11-10-13(19)8-6-4-3-5-7-9-18(20)21/h10-11,13-17,19H,2-9,12H2,1H3,(H,20,21)/b11-10+ | CCC1C2CC(OO2)C1\C=C\C(O)CCCCCCCC(O)=O | -1.6260429158877128 | 4.676745491166058 | | | | Show Entry |
| 9-D1-phytoprostane | Not Available | PHUB000207 | 207 | 326.209324066 | C18H30O5 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | HPKXZPJOBRJOHF-ZHACJKMWSA-N | | (10E)-11-(2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid | 326.433 | 3.53e-01 g/l | 2.36 | -2.97 | InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+ | CCC1C(O)CC(=O)C1\C=C\C(O)CCCCCCCC(O)=O | -1.59739780616558 | 4.67674551217404 | Almond / Olive oil / Red wine | | | Show Entry |
| 9-E1-phytoprostane | Not Available | PHUB000208 | 208 | 326.209324066 | C18H30O5 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | GEVZHBGQVSRMPD-ZHACJKMWSA-N | | (10E)-11-(2-ethyl-5-hydroxy-3-oxocyclopentyl)-9-hydroxyundec-10-enoic acid | 326.433 | 3.67e-01 g/l | 2.36 | -2.95 | InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+ | CCC1C(\C=C\C(O)CCCCCCCC(O)=O)C(O)CC1=O | -1.6263173862360034 | 4.676745490986673 | | | | Show Entry |
| 9-F1-phytoprostane | Not Available | PHUB000209 | 209 | 328.22497413 | C18H32O5 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | GKBLNJXQDMHILB-ZHACJKMWSA-N | | (10E)-11-(2-ethyl-3,5-dihydroxycyclopentyl)-9-hydroxyundec-10-enoic acid | 328.449 | 3.37e-01 g/l | 3.14 | -2.99 | InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+ | CCC1C(O)CC(O)C1\C=C\C(O)CCCCCCCC(O)=O | -1.6263151607895845 | 4.676745490968174 | Algae / Almond / Beer / linseed oil / Macroalgae / Melon / Olive oil / Olive, green / Rapeseed oil / Red wine / soybean oil | | | Show Entry |
| 9-J1-phytoprostane | Not Available | PHUB000210 | 210 | 308.198759382 | C18H28O4 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | GSIHBOIIJFLKIL-VAWYXSNFSA-N | | (10E)-11-(2-ethyl-5-oxocyclopent-3-en-1-yl)-9-hydroxyundec-10-enoic acid | 308.418 | 5.51e-02 g/l | 3.46 | -3.75 | InChI=1S/C18H28O4/c1-2-14-10-13-17(20)16(14)12-11-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+ | CCC1C=CC(=O)C1\C=C\C(O)CCCCCCCC(O)=O | -1.597248762182736 | 4.676745512292499 | | | | Show Entry |
| 9-A1-phytoprostane | Not Available | PHUB000211 | 211 | 308.198759382 | C18H28O4 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | MYTDGCAXWORFIK-ZRDIBKRKSA-N | | (10E)-11-(5-ethyl-4-oxocyclopent-2-en-1-yl)-9-hydroxyundec-10-enoic acid | 308.418 | 5.42e-02 g/l | 3.46 | -3.76 | InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+ | CCC1C(\C=C\C(O)CCCCCCCC(O)=O)C=CC1=O | -1.5972322507877652 | 4.6767455123098305 | | | | Show Entry |
| 9-B1-phytoprostane | Not Available | PHUB000212 | 212 | 308.198759382 | C18H28O4 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | 9-L1-phytoprostane | | KXMANOZDITZERP-ZRDIBKRKSA-N | | (10E)-11-(2-ethyl-3-oxocyclopent-1-en-1-yl)-9-hydroxyundec-10-enoic acid | 308.418 | 2.93e-02 g/l | 3.18 | -4.02 | InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+ | CCC1=C(CCC1=O)\C=C\C(O)CCCCCCCC(O)=O | -1.5872747085735497 | 4.676745519899577 | | | | Show Entry |
| 9-dJ1-phytoprostane | Not Available | PHUB000213 | 213 | 290.188194697 | C18H26O3 | Miscellaneous phytochemicals | Phytoprostanes | Not Available | Not Available | Not Available | Not Available | | | WRLHJNCNGIFTDZ-PUNCNYEPSA-N | | (9Z)-11-[(1Z)-2-ethyl-5-oxocyclopent-3-en-1-ylidene]undec-9-enoic acid | 290.403 | 9.71e-03 g/l | 5.03 | -4.48 | InChI=1S/C18H26O3/c1-2-15-13-14-17(19)16(15)11-9-7-5-3-4-6-8-10-12-18(20)21/h7,9,11,13-15H,2-6,8,10,12H2,1H3,(H,20,21)/b9-7-,16-11- | CCC1C=CC(=O)\C1=C/C=C\CCCCCCCC(O)=O | -4.941360652672635 | 4.988167283954664 | | | | Show Entry |
| 6''-O-Acetyldaidzin | Not Available | PHUB000214 | 214 | 458.121296908 | C23H22O10 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 6''-O-acetyl-7,4'-dihydroxyisoflavone 7-O-glucoside; 6''-O-Acetyldaidzein 7-O-glucoside; Acetyldaidzin | | ZMOZJTDOTOZVRT-UHFFFAOYSA-N | | (3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate | 458.419 | 3.50e-01 g/l | 1.43 | -3.12 | InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3 | CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O | -3.6491028148858082 | 8.962958691399564 | Soy bean | Daidzein | | Show Entry |
| 6''-O-Acetylgenistin | Not Available | PHUB000215 | 215 | 474.116211528 | C23H22O11 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 6''-O-Acetyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside; 6''-O-Acetylgenistein 7-O-glucoside; Acetylgenistin | | DXWGBJJLEDQBKS-UHFFFAOYSA-N | | (3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate | 474.418 | 4.79e-01 g/l | 1.25 | -3.00 | InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3 | CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O | -3.6491028149510094 | 7.272996089201232 | Soy bean | Genistein | | Show Entry |
| 6''-O-Acetylglycitin | Not Available | PHUB000216 | 216 | 488.131861593 | C24H24O11 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 6''-O-acetyl-7,4'-dihydroxy-6-methoxyisoflavone 7-O-glucoside; 6''-O-Acetylglycitein 7-O-glucoside; Acetylglycitin | | DUBPGEJGGVZKDD-UHFFFAOYSA-N | | (3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate | 488.445 | 3.32e-01 g/l | 1.41 | -3.17 | InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3 | COC1=C(OC2OC(COC(C)=O)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 | -3.6491028351369343 | 8.96255761984292 | Soy bean | Glycitein | | Show Entry |
| 6''-O-Malonyldaidzin | Not Available | PHUB000217 | 217 | 502.111126148 | C24H22O12 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 6''-O-Malonyl-7,4'-dihydroxyisoflavone 7-O-glucoside; 6''-O-Malonyldaidzein 7-O-glucoside; Malonyldaidzin | | MTXMHWSVSZKYBT-UHFFFAOYSA-N | | 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid | 502.428 | 3.62e-01 g/l | 0.80 | -3.14 | InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27) | OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O | -3.6491030253773293 | 3.37960620279767 | Soy bean | Daidzein | | Show Entry |
| 6''-O-Malonylgenistin | Not Available | PHUB000218 | 218 | 518.106040768 | C24H22O13 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 6''-O-Malonyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside; 6''-O-Malonylgenistein 7-O-glucoside; Malonylgenistin | | FRAUJUKWSKMNJY-UHFFFAOYSA-N | | 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid | 518.427 | 5.97e-01 g/l | 1.34 | -2.94 | InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28) | OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O | -3.6491030254425296 | 3.3721433679854553 | Soy bean | Genistein | | Show Entry |
| 6''-O-Malonylglycitin | Not Available | PHUB000219 | 219 | 532.121690833 | C25H24O13 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 6''-O-Malonyl-7,4'-dihydroxy-6-methoxyisoflavone 7-O-glucoside; 6''-O-Malonylglycitein 7-O-glucoside; Malonylglycitin | | OWMHCYFEIJPHFB-UHFFFAOYSA-N | | 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid | 532.454 | 3.14e-01 g/l | 0.84 | -3.23 | InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28) | COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O | -3.6491030456284546 | 3.3502286628137243 | Soy bean | Glycitein | | Show Entry |
| Biochanin A | Not Available | PHUB000220 | 220 | 284.068473486 | C16H12O5 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 4'-Methylgenistein; 5,7-Dihydroxy-4'-methoxyisoflavone; Pratensol | | WUADCCWRTIWANL-UHFFFAOYSA-N | | 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one | 284.267 | 5.83e-02 g/l | 3.44 | -3.69 | InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 | COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O | -4.716057035165476 | 6.5479486099736 | Chickpea / Red clover | 2,3-Dihydrobiochanin A / Biochanin A-7-O-glucuronide / Biochanin A 7-O-sulfate / Biochanin A / Genistein | | Show Entry |
| Coumestrol | Not Available | PHUB000221 | 221 | 268.037173358 | C15H8O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 7,12-Dihydroxycoumestan; Chrysanthin | | ZZIALNLLNHEQPJ-UHFFFAOYSA-N | | 5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one | 268.224 | 2.81e-01 g/l | 2.43 | -2.98 | InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H | OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 | -3.0531035874615458 | 7.110949661337142 | | | | Show Entry |
| Daidzein | Not Available | PHUB000222 | 222 | 254.057908802 | C15H10O4 | Polyphenols | Flavonoids | Isoflavones | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | 7,4'-Dihydroxyisoflavone; Daidzeol | | ZQSIJRDFPHDXIC-UHFFFAOYSA-N | | 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | 254.241 | 8.49e-02 g/l | 3.30 | -3.48 | InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H | OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O | -5.336102454110623 | 6.476840159725478 | Red clover / Soy bean / Soy milk | Daidzein 7-O-glucuronide / Daidzein 4'-O-glucuronide / Daidzein 7-O-sulfate / Dihydrodaidzein / Dihydrodaidzein 7-O-glucuronide / Equol / 6'-Hydroxy-O-desmethylangolensin / 3'-Hydroxydaidzein / 6-Hydroxydaidzein / 8-Hydroxydaidzein / Daidzein / Daidzein 4'-O-sulfate / Daidzein-4',7-diglucuronide / Daidzein-7-glucuronide-4'-sulfate / O-Desmethylangolensin / Equol 7-O-glucuronide / Equol 4'-O-glucuronide | | Show Entry |
| Daidzin | Not Available | PHUB000223 | 223 | 416.110732224 | C21H20O9 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 7,4'-Dihydroxyisoflavone 7-O-glucoside; Daidzein 7-O-glucoside | | KYQZWONCHDNPDP-QNDFHXLGSA-N | | 3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 416.382 | 6.61e-01 g/l | 0.71 | -2.80 | InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092343722586 | 8.962957785279055 | | Equol / Daidzin / 3'-Hydroxydaidzein / 6-Hydroxydaidzein / 8-Hydroxydaidzein / Daidzein / Equol 7-O-glucuronide / Equol 4'-O-glucuronide | | Show Entry |
| Formononetin | Not Available | PHUB000224 | 224 | 268.073558866 | C16H12O4 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 4'-Methyldaidzein; 7-Hydroxy-4'-methoxyisoflavone; Biochanin B; Neochanin; Pratol | | HKQYGTCOTHHOMP-UHFFFAOYSA-N | | 7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one | 268.268 | 4.02e-02 g/l | 3.56 | -3.82 | InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 | COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O | -4.71378120136908 | 6.478252867302431 | Chickpea / Red clover | Formononetin 7-O-glucuronide / Formononetin 7-O-sulfate / Dihydroformononetin / Calycosin / Formononetin / Angolensin / Daidzein | | Show Entry |
| Genistein | Not Available | PHUB000225 | 225 | 270.052823422 | C15H10O5 | Polyphenols | Flavonoids | Isoflavones | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | 5,7,4'-Trihydroxyisoflavone; Genisteol; Prunetol; Sophoricol | | TZBJGXHYKVUXJN-UHFFFAOYSA-N | | 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | 270.24 | 1.23e-01 g/l | 3.04 | -3.34 | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H | OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O | -5.345613136233476 | 6.5462698153602235 | Chickpea / Red clover | Genistein 7-O-glucuronide / 6'-Hydroxy-O-desmethylangolensin / Genistein O-sulfate / 3'-Hydroxygenistein / 8-hydroxy-genistein / 6-Hydroxygenistein / Genistein-4',7-disulfate / Genistein / Genistein 4',7-diglucuronide / Genistein-7-O-glucuronide-4'-sulfate / Genistein 4'-O-glucuronide / Genistein 4'-O-sulfate / Genistein 7-O-sulfate / Dihydrogenistein / 4-Ethylphenol | | Show Entry |
| Genistin | Not Available | PHUB000226 | 226 | 432.105646844 | C21H20O10 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 5,7,4'-Trihydroxyisoflavone 7-O-glucoside; Genistein 7-O-glucoside | | ZCOLJUOHXJRHDI-CMWLGVBASA-N | | 5-hydroxy-3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 432.381 | 1.01e+00 g/l | 0.68 | -2.63 | InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092343758667 | 7.2729960770884 | | Dihydrogenistein / Genistein 4'-O-glucuronide / Genistein 4'-O-sulfate / Genistein 7-O-glucuronide / Genistein 7-O-sulfate / Genistein 4',7-diglucuronide / Genistein-7-O-glucuronide-4'-sulfate / Genistin / Genistein | | Show Entry |
| Glycitein | Not Available | PHUB000227 | 227 | 284.068473486 | C16H12O5 | Polyphenols | Flavonoids | Isoflavones | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | 7,4'-Dihydroxy-6-methoxyisoflavone; Glycitein | | DXYUAIFZCFRPTH-UHFFFAOYSA-N | | 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one | 284.267 | 5.56e-02 g/l | 3.35 | -3.71 | InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 | COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 | -4.75168191145487 | 6.919338975199671 | | Glycitein | | Show Entry |
| Glycitin | Not Available | PHUB000228 | 228 | 446.121296908 | C22H22O10 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 7,4'-Dihydroxyi-6-methoxyisoflavone 7-O-glucoside; Glycitein 7-O-glucoside | | OZBAVEKZGSOMOJ-UHFFFAOYSA-N | | 3-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 446.408 | 5.39e-01 g/l | 0.83 | -2.92 | InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 | COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 | -2.9810923549436046 | 8.96255671455879 | | Glycitin / Glycitein | | Show Entry |
| Licoisoflavone A | Not Available | PHUB000229 | 229 | 354.1103383 | C20H18O6 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | Phaseoluteone | | KCUZCRLRQVRBBV-UHFFFAOYSA-N | | 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one | 354.358 | 1.93e-02 g/l | 3.29 | -4.26 | InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3 | CC(C)=CCC1=C(O)C(=CC=C1O)C1=COC2=C(C(O)=CC(O)=C2)C1=O | -5.347046407487893 | 6.535585812393612 | | | | Show Entry |
| Prunetin | Not Available | PHUB000230 | 230 | 284.068473486 | C16H12O5 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | | | KQMVAGISDHMXJJ-UHFFFAOYSA-N | | 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one | 284.267 | 5.86e-02 g/l | 3.36 | -3.69 | InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 | COC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1 | -4.737551646594349 | 7.323399360483996 | Liquorice / Red clover / Tart cherry | | | Show Entry |
| Puerarin | Not Available | PHUB000231 | 231 | 416.110732224 | C21H20O9 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | Daidzein 8-C-glucoside | | HKEAFJYKMMKDOR-UHFFFAOYSA-N | | 7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one | 416.382 | 1.08e+00 g/l | 0.48 | -2.59 | InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 | OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1 | -2.979192629201714 | 6.029875705606582 | | Daidzein / Puerarin | | Show Entry |
| Sayanedine | 4'-Hydroxy-3',7-dimethoxyflavone | PHUB000232 | 232 | 298.084123551 | C17H14O5 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | | | JSDXTLJPMLRQOB-UHFFFAOYSA-N | | 3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one | 298.294 | 3.19e-02 g/l | 3.47 | -3.97 | InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3 | COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1 | -4.502711415347027 | 9.443992428443641 | | | | Show Entry |
| 4-Hydroxycoumarin | Not Available | PHUB000233 | 233 | 150.068079562 | C9H10O2 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | PTNLHDGQWUGONS-OWOJBTEDSA-N | | 4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol | 150.177 | 6.97e+00 g/l | 1.55 | -1.33 | InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ | OC\C=C\C1=CC=C(O)C=C1 | -2.5262025042442593 | 9.510114196257495 | | | | Show Entry |
| Angelicin | Not Available | PHUB000234 | 234 | 186.031694053 | C11H6O3 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | Isosporalen | | XDROKJSWHURZGO-UHFFFAOYSA-N | | 2H-furo[2,3-h]chromen-2-one | 186.166 | 1.48e-01 g/l | 2.03 | -3.10 | InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H | [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] | -2.891181088107437 | | Celeriac / Parsnip | | | Show Entry |
| Archangelicin | Not Available | PHUB000235 | 235 | 426.167853177 | C24H26O7 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | RVGGCRQPGKFZDS-OGYNRYKTSA-N | | 2-[(9R)-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate | 426.465 | 3.22e-03 g/l | 4.93 | -5.12 | InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21?/m1/s1 | C\C=C(\C)C(=O)O[C@H]1C(OC2=CC=C3C=CC(=O)OC3=C12)C(C)(C)OC(=O)C(\C)=C/C | -4.901387533458658 | | Angelica | | | Show Entry |
| Bergamottin | Not Available | PHUB000236 | 236 | 338.151809188 | C21H22O4 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | DBMJZOMNXBSRED-DHDCSXOGSA-N | | 4-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one | 338.403 | 1.04e-02 g/l | 5.30 | -4.51 | InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9- | CC(C)=CCC\C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2 | -2.832524044388395 | | Earl grey tea / Grapefruit / Lemon / Lime / Pummelo | | | Show Entry |
| Bergapten | Not Available | PHUB000237 | 237 | 216.042258738 | C12H8O4 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 5-Methoxypsoralen | | BGEBZHIAGXMEMV-UHFFFAOYSA-N | | 4-methoxy-7H-furo[3,2-g]chromen-7-one | 216.192 | 1.48e-01 g/l | 2.12 | -3.16 | InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 | COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 | -2.830371964296339 | | Celeriac / Earl grey tea / Grapefruit / Lime / Parsley / Parsnip | | | Show Entry |
| Coumarin | Not Available | PHUB000238 | 238 | 146.036779433 | C9H6O2 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 1,2-Benzopyrone | | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N | | 2H-chromen-2-one | 146.145 | 1.00e+00 g/l | 1.72 | -2.16 | InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H | O=C1OC2=CC=CC=C2C=C1 | -6.940141845991088 | | Cassia cinnamon | Coumaric acid (o-) / Umbelliferone | | Show Entry |
| Esculetin | Not Available | PHUB000239 | 239 | 178.026608673 | C9H6O4 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 6,7-dihydroxy-2H-1-benzopyran-2-one; 6,7-Dihydroxycoumarin; Aesculetin; Cichorigenin; Esculetol | | ILEDWLMCKZNDJK-UHFFFAOYSA-N | | 6,7-dihydroxy-2H-chromen-2-one | 178.143 | 4.60e+00 g/l | 1.38 | -1.59 | InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H | OC1=C(O)C=C2C=CC(=O)OC2=C1 | -6.265690100804251 | 7.9149077763827895 | | | | Show Entry |
| Esculin | Not Available | PHUB000240 | 240 | 340.079432095 | C15H16O9 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 6,7-Dihydroxycoumarin 6-beta-D-glucopyranoside; Aesculin; Bicolorin; Crataegin; Esculoside | | XHCADAYNFIFUHF-TVKJYDDYSA-N | | 7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one | 340.284 | 1.03e+01 g/l | -0.53 | -1.52 | InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 | OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.9810923549120067 | 8.116544190796061 | Sweet basil | | | Show Entry |
| Isopimpinellin | Not Available | PHUB000241 | 241 | 246.052823422 | C13H10O5 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 5,8-Dimethoxypsoralen | | DFMAXQKDIGCMTL-UHFFFAOYSA-N | | 4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one | 246.218 | 1.46e-01 g/l | 2.01 | -3.23 | InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 | COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2 | -2.864664323949568 | | | | | Show Entry |
| Mellein | Not Available | PHUB000242 | 242 | 178.062994182 | C10H10O3 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 3,4-Dihydro-8-hydroxy-3-methylisocoumarin; Antibiotic AO-2; Antibiotic BV-1; Ochracin | | KWILGNNWGSNMPA-UHFFFAOYSA-N | | 8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one | 178.187 | 3.14e+00 g/l | 2.27 | -1.75 | InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3 | CC1CC2=C(C(O)=CC=C2)C(=O)O1 | -4.295219685147943 | 9.652553359850291 | | | | Show Entry |
| Pimpinellin | Not Available | PHUB000243 | 243 | 246.052823422 | C13H10O5 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | BQPRWZCEKZLBHL-UHFFFAOYSA-N | | 5,6-dimethoxy-2H-furo[2,3-h]chromen-2-one | 246.218 | 1.55e-01 g/l | 2.00 | -3.20 | InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 | COC1=C(OC)C2=C(OC(=O)C=C2)C2=C1OC=C2 | -2.8622042994971286 | | | | | Show Entry |
| Psoralen | Not Available | PHUB000244 | 244 | 186.031694053 | C11H6O3 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 6,7-Furanocoumarin; Ficusin | | ZCCUUQDIBDJBTK-UHFFFAOYSA-N | | 7H-furo[3,2-g]chromen-7-one | 186.166 | 1.34e-01 g/l | 2.15 | -3.14 | InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H | O=C1OC2=CC3=C(C=CO3)C=C2C=C1 | -2.8920811389599157 | | | | | Show Entry |
| Scoparone | Not Available | PHUB000245 | 245 | 206.057908802 | C11H10O4 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | Dimethoxycoumarin; Dimethylesculetin | | GUAFOGOEJLSQBT-UHFFFAOYSA-N | | 6,7-dimethoxy-2H-chromen-2-one | 206.197 | 4.06e-01 g/l | 1.80 | -2.71 | InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 | COC1=C(OC)C=C2C=CC(=O)OC2=C1 | -4.592532948517137 | | | | | Show Entry |
| Scopoletin | Not Available | PHUB000246 | 246 | 192.042258738 | C10H8O4 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 6-Methoxyumbelliferone; 6-O-Methylesculetin; 7-Hydroxy-5-methoxycoumarin; Chrysatropic acid; Gelseminic acid | | RODXRVNMMDRFIK-UHFFFAOYSA-N | | 7-hydroxy-6-methoxy-2H-chromen-2-one | 192.17 | 2.35e+00 g/l | 1.65 | -1.91 | InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 | COC1=C(O)C=C2OC(=O)C=CC2=C1 | -4.882342454181455 | 8.263751612912468 | Roman camomile | | | Show Entry |
| Scopolin | Not Available | PHUB000247 | 247 | 354.09508216 | C16H18O9 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | Murrayin | | SGTCGCCQZOUMJJ-YMILTQATSA-N | | 6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one | 354.311 | 5.61e+00 g/l | -0.56 | -1.80 | InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 | COC1=CC2=C(OC(=O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.9810923549436046 | 12.200013122172644 | | | | Show Entry |
| Seselin | Not Available | PHUB000248 | 248 | 228.078644246 | C14H12O3 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | Amyrolin | | QUVCQYQEIOLHFZ-UHFFFAOYSA-N | | 8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one | 228.247 | 4.00e-02 g/l | 3.00 | -3.76 | InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3 | CC1(C)OC2=C(C=C1)C1=C(C=CC(=O)O1)C=C2 | -4.90678503664917 | | | | | Show Entry |
| Sphondin | Not Available | PHUB000249 | 249 | 216.042258738 | C12H8O4 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | DLCJNIBLOSKIQW-UHFFFAOYSA-N | | 6-methoxy-2H-furo[2,3-h]chromen-2-one | 216.192 | 1.56e-01 g/l | 2.07 | -3.14 | InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 | COC1=C2OC=CC2=C2OC(=O)C=CC2=C1 | -2.9338859622322193 | | | | | Show Entry |
| Umbelliferone | Not Available | PHUB000250 | 250 | 162.031694053 | C9H6O3 | Polyphenols | Coumarins and Furanocoumarins | Not Available | (Poly)phenol metabolites | Coumarins & Furanocoumarins metabolites | Not Available | 7-Hydroxycoumarin; Dichrin A; Hydrangin; Skimmetin | | ORHBXUUXSCNDEV-UHFFFAOYSA-N | | 7-hydroxy-2H-chromen-2-one | 162.144 | 4.38e+00 g/l | 1.85 | -1.57 | InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H | OC1=CC2=C(C=C1)C=CC(=O)O2 | -6.940639034952481 | 7.8357602201831815 | Carrot / Celery stalks / Coriander / Cumin / Dill / Fennel / Parsley / Parsnip | | | Show Entry |
| Xanthotoxin | Not Available | PHUB000251 | 251 | 216.042258738 | C12H8O4 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 8-Methoxypsoralen; Ammoidin; Methoxsalen | | QXKHYNVANLEOEG-UHFFFAOYSA-N | | 9-methoxy-7H-furo[3,2-g]chromen-7-one | 216.192 | 1.64e-01 g/l | 2.10 | -3.12 | InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 | COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 | -2.9251351971985664 | | | | | Show Entry |
| Xanthotoxol | Not Available | PHUB000252 | 252 | 202.026608673 | C11H6O4 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | JWVYQQGERKEAHW-UHFFFAOYSA-N | | 9-hydroxy-7H-furo[3,2-g]chromen-7-one | 202.165 | 7.77e-01 g/l | 1.90 | -2.42 | InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H | [H]OC1=C2OC(=O)C([H])=C([H])C2=C([H])C2=C1OC([H])=C2[H] | -2.9271450364718135 | 8.191142083977683 | | | | Show Entry |
| Isobergapten | Not Available | PHUB000253 | 253 | 216.042258738 | C12H8O4 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | AJSPSRWWZBBIOR-UHFFFAOYSA-N | | 5-methoxy-2H-furo[2,3-h]chromen-2-one | 216.192 | 1.55e-01 g/l | 2.06 | -3.15 | InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3 | COC1=CC2=C(C=CO2)C2=C1C=CC(=O)O2 | -2.8270283772676734 | | | | | Show Entry |
| Paradisin A | Not Available | PHUB000254 | 254 | 726.304012301 | C42H46O11 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | AGWWNHLHAZTYCS-WFOJNGAISA-N | | 4-{[(2E)-7-hydroxy-6-{[(6Z)-3-hydroxy-2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one | 726.819 | 5.26e-03 g/l | 6.58 | -5.14 | InChI=1S/C42H46O11/c1-25(15-19-49-39-27-9-13-37(44)51-33(27)23-31-29(39)17-21-47-31)7-11-35(43)42(5,6)53-36(41(3,4)46)12-8-26(2)16-20-50-40-28-10-14-38(45)52-34(28)24-32-30(40)18-22-48-32/h9-10,13-18,21-24,35-36,43,46H,7-8,11-12,19-20H2,1-6H3/b25-15-,26-16+ | C\C(CCC(O)C(C)(C)OC(CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2)C(C)(C)O)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2 | -2.522748409479677 | 13.831956680166563 | | | | Show Entry |
| 6',7'-Dihydroxybergamottin | Not Available | PHUB000255 | 255 | 372.157288493 | C21H24O6 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 6,7-Dihydroxybergamottin | | IXZUPBUEKFXTSD-JYRVWZFOSA-N | | 4-{[(2Z)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one | 372.417 | 4.41e-02 g/l | 3.40 | -3.93 | InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8- | C\C(CCC(O)C(C)(C)O)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2 | -2.8325240439758224 | 13.842452032303404 | | | | Show Entry |
| Paradisin C | Not Available | PHUB000256 | 256 | 726.304012301 | C42H46O11 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | XJFYVHQSQCXVIW-LVSXPEEVSA-N | | 4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-4-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one | 726.819 | 5.85e-03 g/l | 6.59 | -5.09 | InChI=1S/C42H46O11/c1-25(7-10-35(43)40(3,4)45)14-19-49-39-28-13-18-42(51-34(28)24-32-30(39)17-22-47-32)52-36(41(5,6)53-42)11-8-26(2)15-20-48-38-27-9-12-37(44)50-33(27)23-31-29(38)16-21-46-31/h9,12-18,21-24,35-36,43,45H,7-8,10-11,19-20H2,1-6H3/b25-14+,26-15+ | C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2 | -2.5145273014059124 | 13.842452032303404 | | | | Show Entry |
| Herniarin | Not Available | PHUB000257 | 257 | 176.047344118 | C10H8O3 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | 7-Methoxy-2H-chromen-2-one | | LIIALPBMIOVAHH-UHFFFAOYSA-N | | 7-methoxy-2H-chromen-2-one | 176.171 | 4.99e-01 g/l | 1.88 | -2.55 | InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 | COC1=CC2=C(C=CC(=O)O2)C=C1 | -4.830651313921493 | | | | | Show Entry |
| Byakangelicin | Not Available | PHUB000258 | 258 | 334.10525292 | C17H18O7 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | PKRPFNXROFUNDE-LLVKDONJSA-N | | 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one | 334.324 | 3.26e-01 g/l | 1.79 | -3.01 | InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1 | COC1=C2C=COC2=C(OC[C@@H](O)C(C)(C)O)C2=C1C=CC(=O)O2 | -2.8653153180616417 | 13.19627057849008 | | | | Show Entry |
| Bergaptol | Not Available | PHUB000259 | 259 | 202.026608673 | C11H6O4 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | GIJHDGJRTUSBJR-UHFFFAOYSA-N | | 4-hydroxy-7H-furo[3,2-g]chromen-7-one | 202.165 | 8.88e-01 g/l | 1.86 | -2.36 | InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H | OC1=C2C=CC(=O)OC2=CC2=C1C=CO2 | -2.831453889281308 | 6.449423197444384 | Grapefruit | | | Show Entry |
| Paradisin B | Not Available | PHUB000260 | 260 | 708.293447617 | C42H44O10 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | ZXUKAZPCOMPMHC-CXLQOVKTSA-N | | 4-{[(2E)-6-{[(6Z)-3-hydroxy-2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one | 708.804 | 2.97e-03 g/l | 6.98 | -5.38 | InChI=1S/C42H44O10/c1-25(2)32(11-7-26(3)15-19-48-40-28-9-13-38(44)50-35(28)23-33-30(40)17-21-46-33)52-42(5,6)37(43)12-8-27(4)16-20-49-41-29-10-14-39(45)51-36(29)24-34-31(41)18-22-47-34/h9-10,13-18,21-24,32,37,43H,1,7-8,11-12,19-20H2,2-6H3/b26-15+,27-16- | CC(=C)C(CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2)OC(C)(C)C(O)CC\C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2 | -2.5229141251819622 | 13.99981695696102 | | | | Show Entry |
| (+)-Catechin | (+)-Catechin | PHUB000261 | 261 | 290.079038171 | C15H14O6 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | (2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol; 3,5,7,3',4'-Pentahydroxyflavane; catechuic acid; Cianidanol | | PFTAWBLQPZVEMU-DZGCQCFKSA-N | 154-23-4 | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 290.271 | 6.45e-01 g/l | 1.02 | -2.65 | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 | O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 | -3.2897193322428566 | 9.004573813837975 | Apple / Apple cider / Apple juice / Apricot / Banana / Beer / Black tea / Blackberry / Broad bean / Chocolate / Cocoa / Cocoa bean / European plum / Green tea / Peach / Pear / Pecan nut / Red wine / Strawberry / Sweet cherry | 5-(4’-hydroxyphenyl)-gamma-valerolactone / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone / 5-(3',4'-dihydroxyphenyl)valeric acid / 4'-Hydroxyphenylacetic acid / (+)-Catechin / 3'-Methoxy-(+)-catechin / (Epi)catechin O-glucuronide / (Epi)catechin O-sulfate / Methoxy-(epi)catechin-sulfate / Methoxy-(epi)catechin-glucuronide | | Show Entry |
| (-)-Epicatechin | (−)-Epicatechin | PHUB000262 | 262 | 290.079038171 | C15H14O6 | Polyphenols | Flavonoids | Flavan-3-ols | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol; 3,5,7,3',4'-Pentahydroxyflavane; Epicatechol | | PFTAWBLQPZVEMU-UKRRQHHQSA-N | 490-46-0 | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 290.271 | 6.45e-01 g/l | 1.02 | -2.65 | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 | O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O | -3.2897193322428566 | 9.004573813837975 | Almond / Apple / Apple cider / Apple juice / Apricot / Beer / Black tea / Blackberry / Broad bean / Chocolate / Cider / Cocoa / Cocoa bean / Cocoa powder / Common chokecherry / Common walnut / European cranberry / European plum / Grape / Green tea / Peach / Pear / Pomegranate / Strawberry / Sweet cherry / Tea | (-)-Epicatechin 3'-O-glucuronide / (-)-Epicatechin 3'-O-sulfate / (-)-Epicatechin 4'-O-glucuronide / (-)-Epicatechin 4'-O-sulfate / (-)-Epicatechin 5-O-sulfate / (-)-Epicatechin 7-O-glucuronide / (-)-Epicatechin glucuronide / (-)-Epicatechin sulfoglucuronide / (Epi)catechin O-glucuronide / (Epi)catechin O-sulfate / 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol / 1-(Hydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol / 3-(3',4'-Dihydroxyphenyl)propionic acid / 3-(3'-Hydroxyphenyl)propionic acid / 3'-Hydroxyphenylacetic acid / 3'-O-Methyl-(-)-epicatechin 4'-O-sulfate / 3'-O-Methyl-(-)-epicatechin 5-O-sulfate / 3'-O-Methyl-(-)-epicatechin 7-O-sulfate / 3'-O-Methyl-(-)-epicatechin glucuronide / 3'-O-Methyl(epi)catechin O-sulfate / 4'-O-Methyl-(-)-epicatechin 5-O-sulfate / 4'-O-Methyl-(-)-epicatechin 7-O-sulfate / 4'-O-Methyl-(-)-epicatechin glucuronide / 4'-O-methyl(epi)catechin O-sulfate / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone / 5-(3',4'-dihydroxyphenyl)valeric acid / 5-(3'-hydroxyphenyl)valeric acid / Methyl-(-)-epicatechin sulfate / Methyl-(-)-epicatechin sulfoglucuronide / Phenylacetic acid / Hippuric acid / 3-Hydroxyhippuric acid / (-)-Epicatechin-5-O-glucuronide / 3'-O-Methoxy-(-)-epicatechin-5-O-glucuronide / 5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide / (-)-Epicatechin-7-O-glucuronide / 3'-O-Methyl-epicatechin / 4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide / 5-(3'-Hydroxyphenyl)-gamma-hydroxyvaleric acid / 5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 4-Hydroxybenzoic acid -3-sulfate / 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate / 5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronide / 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate / 5-(4’-hydroxyphenyl)-gamma-valerolactone / 4'-Hydroxyphenylacetic acid / 3'-Methyl-epicatechin-7-O-glucuronide / 5-(3'-Hydroxyphenyl)-gamma-valerolactone / Methoxy-(−)-epicatechin-sulfate / (-)-Epicatechin / 3′-Methoxy-(−)-epicatechin-5′-glucuronide / (−)-Epicatechin-7-sulfate / 4′-methoxy-(−)-epicatechin-7-β-D-glucuronide / 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate / 3-(3'-Hydroxyphenyl)hydracrylic acid / 3′-Methoxy-(−)-epicatechin-7-glucuronide / 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / Dihydroxyphenylacetic acid-sulfate / 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate / 3'-Methoxy-(−)-epicatechin-glucuronide / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(3',4'-dihydroxyphenyl)-γ-valerolactone / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(Phenyl)-valeric acid-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate / 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone / 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide / 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate / 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate / 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide / 4-Hydroxy-5-(phenyl)valeric acid-methoxy-sulfate / 5-(Phenyl)-γ-valerolactone-glucuronide / 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate / 5-(Phenyl)-γ-valerolactone-4',5'-disulfate / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-sulfate / 5-(Dihydroxyphenyl)-γ-valerolactone-sulfate / 5-(Dihydroxyphenyl)-γ-valerolactone-glucuronide / 5-(Hydroxyphenyl)-γ-valerolactone-glucuronide / 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-sulfate / 5-(Phenyl)-γ-valerolactone-4′-sulfate / Methoxy-(epi)catechin-sulfate / Methoxy-(epi)catechin-glucuronide | | Show Entry |
| (-)-Epicatechin 3-O-gallate | (−)-Epicatechin-3-O-gallate | PHUB000263 | 263 | 442.08999678 | C22H18O10 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | LSHVYAFMTMFKBA-TZIWHRDSSA-N | 1257-08-5 | | 442.376 | 4.43e-02 g/l | 2.55 | -4.00 | InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1 | OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C=C1 | | | Black tea / Green tea | (Epi)catechin 3-O-gallate O-sulfate / O-Methyl(epi)catechin-3-O-gallate O-sulfate / (-)-Epicatechin 3-O-gallate | | Show Entry |
| (-)-Epigallocatechin | (−)-Epigallocatechin | PHUB000264 | 264 | 306.073952791 | C15H14O7 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | XMOCLSLCDHWDHP-KEKZHRQWSA-N | | | 306.27 | | | | InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15?/m1/s1 | O[C@@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1 | | | Almond / Apricot / Black tea / Green tea | (Epi)gallocatechin O-glucuronide / (Epi)gallocatechin O-sulfate / 4'-O-methyl(epi)gallocatechin O-glucuronide / 4'-O-Methyl(epi)gallocatechin O-sulfate / 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone / (-)-Epigallocatechin | | Show Entry |
| (-)-Epigallocatechin 3-O-gallate | (−)-Epigallocatechin-3-O-gallate | PHUB000265 | 265 | 458.0849114 | C22H18O11 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | EGCG | | WMBWREPUVVBILR-WIYYLYMNSA-N | | (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | 458.375 | 7.28e-02 g/l | 2.38 | -3.80 | InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 | OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1 | -5.423934990004845 | 7.992993558286566 | Black tea / Green tea | (Epi)gallocatechin-3-O-gallate O-sulfate / O-Methyl(epi)gallocatechin-3-O-gallate O-sulfate / 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone / (-)-Epigallocatechin 3-O-gallate | | Show Entry |
| (+)-catechin-3-O-gallate | Not Available | PHUB000266 | 266 | 442.08999678 | C22H18O10 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | LSHVYAFMTMFKBA-ZQRQZVKFSA-N | 25615-05-8 | | 442.376 | 4.43e-02 g/l | 2.55 | -4.00 | InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21?/m0/s1 | OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1 | | | Black tea / Green tea | | | Show Entry |
| (+)-Catechin 3-O-glucose | Not Available | PHUB000267 | 267 | 452.131861593 | C21H24O11 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | YOVYWMDLYSJYPO-UHFFFAOYSA-N | | 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 452.412 | 2.26e+00 g/l | -0.02 | -2.30 | InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2 | OCC1OC(OC2CC3=C(OC2C2=CC(O)=C(O)C=C2)C=C(O)C=C3O)C(O)C(O)C1O | -2.981083556126551 | 9.00365037222607 | | | | Show Entry |
| (+)-Gallocatechin | (+)-Gallocatechin | PHUB000268 | 268 | 306.073952791 | C15H14O7 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | XMOCLSLCDHWDHP-SWLSCSKDSA-N | | (2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 306.27 | 8.71e-01 g/l | 0.71 | -2.55 | InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 | O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 | -3.294998430960741 | 8.728532640650023 | Black tea / Green tea | (+)-Gallocatechin | | Show Entry |
| (+)-Gallocatechin 3-O-gallate | (+)-Gallocatechin-3-O-gallate | PHUB000269 | 269 | 458.0849114 | C22H18O11 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | WMBWREPUVVBILR-ITUIMRKVSA-N | | (3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | 458.375 | 7.28e-02 g/l | 2.38 | -3.80 | InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21?/m1/s1 | OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(O)=C1 | -5.423934990004845 | 7.992993558286566 | Apple / Black tea / Green tea | (+)-Gallocatechin 3-O-gallate | | Show Entry |
| Afzelechin | Not Available | PHUB000270 | 270 | 274.084123551 | C15H14O5 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | 3,5,7,4'-tetrahydroxyflavan | | RSYUFYQTACJFML-CFMCSPIPSA-N | | (3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 274.272 | 4.63e-01 g/l | 1.29 | -2.77 | InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15?/m0/s1 | O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1 | -3.284344058739364 | 9.14976039466817 | Kiwi | | | Show Entry |
| Cinnamtannin B1 | Not Available | PHUB000271 | 271 | 864.190164319 | C45H36O18 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | BYSRPHRKESMCPO-LQNPQWRQSA-N | | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol | 864.765 | 1.64e-01 g/l | 3.54 | -3.72 | InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 | [H][C@@]12[C@@H](O)[C@@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C([C@@H]([C@@H](O)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@H](O)C3)C2=CC=C(O)C(O)=C2)C(O)=C1)C1=CC=C(O)C(O)=C1 | -5.217533055260986 | 8.597961065379815 | | | | Show Entry |
| Cinnamtannin D1 | Not Available | PHUB000272 | 272 | 864.190164319 | C45H36O18 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | BYSRPHRKESMCPO-HMQYECKYSA-N | | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol | 864.765 | 1.64e-01 g/l | 3.54 | -3.72 | InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1 | [H][C@@]12[C@@H](O)[C@@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C([C@@H]([C@@H](O)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@@H](O)C3)C2=CC=C(O)C(O)=C2)C(O)=C1)C1=CC=C(O)C(O)=C1 | -5.217533055260986 | 8.597961065379815 | | | | Show Entry |
| Cinnamtannin A2 | Not Available | PHUB000273 | 273 | 1154.26920249 | C60H50O24 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | EC-(4b,8)-EC-(4b,8)-EC-(4b,8)-EC; Tetramer D | | QFLMUASKTWGRQE-JNIIMKSASA-N | | (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 1155.036 | 5.76e-01 g/l | 4.05 | -3.30 | InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1 | O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 | -5.214622375623987 | 8.610721987894308 | Cocoa | | | Show Entry |
| Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester | Not Available | PHUB000274 | 274 | 746.148299506 | C37H30O17 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | LQQNPVZIFKLQPE-RGOYVLDUSA-N | | (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | 746.63 | 1.11e-01 g/l | 3.21 | -3.83 | InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 | O[C@H]1[C@H](OC2=C([C@@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C(O)=C1 | -5.216193122819394 | 8.001657823545285 | | | | Show Entry |
| Procyanidin dimer A2 | Not Available | PHUB000275 | 275 | 576.126776213 | C30H24O12 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | Epicatechin-(2b,7)(4b,8)-epicatechin; Proanthocyanidin A2; Procyanidin A2 | | NSEWTSAADLNHNH-LSBOWGMISA-N | | (1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol | 576.51 | 1.27e-01 g/l | 2.43 | -3.66 | InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1 | O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@@]3(OC4=C([C@H]1[C@H]3O)C(O)=CC(O)=C4)C1=CC(O)=C(O)C=C1)C=C2O | -3.8773309010145334 | 8.663185265721914 | American cranberry / Lingonberry | 3-(3'-Hydroxyphenyl)propionic acid / 3',4'-Dihydroxyphenylacetic acid / 3'-Hydroxyphenylacetic acid / 3-Phenylpropionic acid / Benzoic acid / Phenylacetic acid / 4'-Hydroxyphenylacetic acid | | Show Entry |
| Procyanidin dimer B1 | Not Available | PHUB000276 | 276 | 578.142426277 | C30H26O12 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | (2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,; 3,3',4',5,7-Pentahydroxyflavan-(4→8)-3,3',4',5,7-pentahydroxyflavan; (2R,2'R,3R,3'S,4α)-form; Epicatechin-(4b,8)-catechin; Proanthocyanidin B1; procyanidin B1 | | XFZJEEAOWLFHDH-UKWJTHFESA-N | 20315-25-7 | (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 578.526 | 1.38e-01 g/l | 2.29 | -3.62 | InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 | O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 | -5.176560370760914 | 8.693248815093794 | Apple / Apple cider / Apple juice / Black tea / Cocoa / Peach / Strawberry | | | Show Entry |
| Procyanidin dimer B2 | Procyanidin B2 | PHUB000277 | 277 | 578.142426277 | C30H26O12 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | (2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5; Epicatechin-(4b,8)-epicatechin; Proanthocyanidin B2; procyanidin B2; Procyanidol B2 | | XFZJEEAOWLFHDH-NFJBMHMQSA-N | 29106-49-8 | (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 578.526 | 1.38e-01 g/l | 2.29 | -3.62 | InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 | [H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC(O)=C(O)C=C1 | -5.176560370760914 | 8.693248815093794 | Apple / Apple cider / Apple juice / Apricot / Black tea / Blackberry / Cocoa / Cocoa bean / Green tea | (-)-Epicatechin / (Epi)catechin / 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol / 1-(Hydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol / 3-(3',4'-Dihydroxyphenyl)propionic acid / 3-(3'-Hydroxyphenyl)propionic acid / 3'-Hydroxyphenylacetic acid / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone / 5-(3',4'-dihydroxyphenyl)valeric acid / 5-(3'-Hydroxyphenyl)-gamma-valerolactone / 5-(3'-hydroxyphenyl)valeric acid / Hydroxyprocyanidin B2 / Phenylacetic acid / Procyanidin dimer B2 | | Show Entry |
| Procyanidin dimer B3 | Not Available | PHUB000278 | 278 | 578.142426277 | C30H26O12 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | Catechin-(4a,8)-catechin | | XFZJEEAOWLFHDH-AVFWISQGSA-N | 23567-23-9 | (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 578.526 | 1.38e-01 g/l | 2.29 | -3.62 | InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1 | [H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@@H](O)C2)C1=CC(O)=C(O)C=C1 | -5.176560370760914 | 8.693248815093794 | Beer / Strawberry | | | Show Entry |
| Procyanidin dimer B4 | Not Available | PHUB000279 | 279 | 578.142426277 | C30H26O12 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | Catechin-(4a,8)-epicatechin; Procyanidin B4 | | XFZJEEAOWLFHDH-VUGKQVTMSA-N | | (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 578.526 | 1.38e-01 g/l | 2.29 | -3.62 | InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1 | [H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC(O)=C(O)C=C1 | -5.176560370760914 | 8.693248815093794 | Black tea / Green tea | | | Show Entry |
| Procyanidin dimer B5 | Not Available | PHUB000280 | 280 | 578.142426277 | C30H26O12 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | 3,3',4',5,7-Pentahydroxyflavan-(4→6)-3,3',4',5,7-pentahydroxyflavan; (2R,2'R,3R,3'R,4α)-form; Epicaetchin-(4b,6)-epicatechin; Proanthocyanidin B5; procyanidin B5; Procyanidol B5 | | GMISZFQPFDAPGI-CVJZBMGUSA-N | 12798-57-1 | (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 578.526 | 1.31e-01 g/l | 2.31 | -3.65 | InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1 | O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O | -5.176745497915187 | 8.696085363131802 | Apple / Cocoa / Cocoa bean | (Epi)catechin | | Show Entry |
| Procyanidin dimer B7 | Not Available | PHUB000281 | 281 | 578.142426277 | C30H26O12 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | Epicatechin-(4,6)-catechin | | OHIUVDQGXUITJQ-RRZQRCDDSA-N | | (2R,4S)-2-(3,4-dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-2-benzopyran-7-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 578.526 | 1.40e-01 g/l | 2.22 | -3.62 | InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28?,29-,30-/m1/s1 | OC1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C2=C(C=C1O)[C@H](O)[C@H](OC2)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1 | -5.2146576420773325 | 8.552048816378782 | Apple / Green tea | | | Show Entry |
| Procyanidin trimer C1 | Not Available | PHUB000282 | 282 | 866.205814384 | C45H38O18 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | [Epicatechin-(4β→8)]2-epicatechin; Epicatechin-(4b,8)-epicatechin-(4b,8)-epicatechin; Proanthocyanidin C1; Procyanidin C1; Procyanidol C1 | | MOJZMWJRUKIQGL-XILRTYJMSA-N | 37064-30-5 | (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 866.781 | 2.47e-01 g/l | 3.38 | -3.55 | InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1 | [H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@H](O)[C@@]([H])(C3=C(O)C=C(O)C4=C3O[C@@H]([C@H](O)C4)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 | -5.195437355996722 | 8.64013483499428 | Apple / Apple cider / Apple juice / Black tea / Cocoa / Cocoa bean / Green tea | | | Show Entry |
| Procyanidin trimer C2 | Not Available | PHUB000283 | 283 | 866.205814384 | C45H38O18 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | Catechin-(4,8)-catechin-(4,8)-catechin | | MOJZMWJRUKIQGL-WNCKYJNFSA-N | | (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 866.781 | 2.47e-01 g/l | 3.38 | -3.55 | InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1 | O[C@H]1CC2=C(O)C=C(O)C([C@H]3[C@H](O)[C@H](OC4=C([C@H]5[C@H](O)[C@H](OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2O[C@@H]1C1=CC(O)=C(O)C=C1 | -5.195437355996722 | 8.64013483499428 | | | | Show Entry |
| Prodelphinidin dimer B3 | Not Available | PHUB000284 | 284 | 594.137340897 | C30H26O13 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | Dimer GC-C; Gallocatechin-(4,8)-catechin | | ZYDDITZPGFXQSD-SMSOEIQDSA-N | | (2R,3S,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 594.525 | 1.76e-01 g/l | 2.22 | -3.53 | InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28+,29+/m0/s1 | O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O | -5.176560376570384 | 8.56418332061728 | Beer / Black tea | | | Show Entry |
| Theaflavin | Not Available | PHUB000285 | 285 | 564.126776213 | C29H24O12 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | IPMYMEWFZKHGAX-HFJQIFDKSA-N | | 3,4,6-trihydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-1-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one | 564.499 | 2.19e-01 g/l | 1.84 | -3.41 | InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21?,22-,28?,29?/m0/s1 | O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1O)C(O)=CC(O)=C3)C=C(O)C=C2O | -3.303682282578992 | 7.732826577901773 | Black tea | | | Show Entry |
| Theaflavin 3,3'-O-digallate | Not Available | PHUB000286 | 286 | 868.14869343 | C43H32O20 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | ZEASWHWETFMWCV-WFSKSMLXSA-N | | (3S)-2-{8-[(3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | 868.709 | 1.04e-01 g/l | 3.78 | -3.92 | InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34+,40?,41?/m1/s1 | OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O2)C2=CC(O)=C(O)C3=C2C=C(C=C(O)C3=O)C2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 | -3.5680281383080943 | 7.505413791253961 | Black tea | | | Show Entry |
| Theaflavin 3'-O-gallate | Not Available | PHUB000287 | 287 | 716.137734822 | C36H28O16 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | GPLOTACQBREROW-SYLKOZIVSA-N | | (3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | 716.604 | 1.23e-01 g/l | 3.03 | -3.76 | InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34?,35?/m1/s1 | O[C@@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=C(C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(=O)C(O)=C1 | -3.5208530005404612 | 7.577411085529821 | Black tea | | | Show Entry |
| Theaflavin 3-O-gallate | Not Available | PHUB000288 | 288 | 716.137734822 | C36H28O16 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | KMJPKUVSXFVQGZ-AAAVWHKFSA-N | | (3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-1-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | 716.604 | 1.21e-01 g/l | 3.02 | -3.77 | InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34?,35?/m0/s1 | O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O | -3.547113892147276 | 7.576840675088048 | Black tea | | | Show Entry |
| Theasinensin A | Not Available | PHUB000289 | 289 | 914.154172735 | C44H34O22 | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | YUULFXAQUWEYNP-GXAWFILRSA-N | | (2R,3R)-2-{6'-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | 914.734 | 1.46e-01 g/l | 3.48 | -3.80 | InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1 | OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1 | -5.548931353691426 | 7.580599396838494 | | | | Show Entry |
| 2,3-Dihydroxybenzoic acid | Not Available | PHUB000290 | 290 | 154.026608673 | C7H6O4 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | o-Pyrocatechuic acid | | GLDQAMYCGOIJDV-UHFFFAOYSA-N | | 2,3-dihydroxybenzoic acid | 154.121 | 6.88e+00 g/l | 1.42 | -1.35 | InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) | OC(=O)C1=C(O)C(O)=CC=C1 | -6.335994161973776 | 2.558862406726723 | | | | Show Entry |
| 2,4-Dihydroxybenzoic acid | Not Available | PHUB000291 | 291 | 154.026608673 | C7H6O4 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | | | UIAFKZKHHVMJGS-UHFFFAOYSA-N | | 2,4-dihydroxybenzoic acid | 154.121 | 1.24e+01 g/l | 1.23 | -1.10 | InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) | OC(=O)C1=C(O)C=C(O)C=C1 | -5.764980976405365 | 3.099538143862834 | American cranberry | | | Show Entry |
| 2,6-Dihydroxybenzoic acid | Not Available | PHUB000292 | 292 | 154.026608673 | C7H6O4 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | | | AKEUNCKRJATALU-UHFFFAOYSA-N | | 2,6-dihydroxybenzoic acid | 154.121 | 7.49e+00 g/l | 1.28 | -1.31 | InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) | OC(=O)C1=C(O)C=CC=C1O | -5.989155147862663 | 1.6401995829108422 | Strawberry | | | Show Entry |
| α-resorcylic acid | 3,5-Dihydroxybenzoic acid | PHUB000293 | 293 | 154.026608673 | C7H6O4 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | 3,5-Dihydroxybenzoic acid; 5-Carboxyresorcinol | | UYEMGAFJOZZIFP-UHFFFAOYSA-N | 99-10-5 | 3,5-dihydroxybenzoic acid | 154.121 | 1.20e+01 g/l | 1.29 | -1.11 | InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) | OC(=O)C1=CC(O)=CC(O)=C1 | -5.714022330881937 | 3.6141076332493496 | | 5-Nonadecylresorcinol | | Show Entry |
| 3-Hydroxybenzoic acid | 3-Hydroxybenzoic acid | PHUB000294 | 294 | 138.031694053 | C7H6O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3-Hydroxybenzenecarboxylic acid; m-Hydroxybenzoic acid | | IJFXRHURBJZNAO-UHFFFAOYSA-N | 99-06-9 | 3-hydroxybenzoic acid | 138.122 | 1.02e+01 g/l | 1.81 | -1.13 | InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) | OC(=O)C1=CC(O)=CC=C1 | -6.007037034515305 | 3.844596909709927 | | Cyanidin 3-O-glucoside / Caffeic acid / 5-O-Caffeoylquinic acid / Ferulic acid / Orange flavanones / Green tea Flavan-3-ols / Cocoa Flavan-3-ols / Black tea Flavan-3-ols / Hydroxytyrosol | | Show Entry |
| p-Hydroxybenzoic acid | 4-Hydroxybenzoic acid | PHUB000295 | 295 | 138.031694053 | C7H6O3 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-Hydroxybenzene carboxylic acid; 4-Hydroxybenzoic acid; p-Hydroxybenzoic acid | | FJKROLUGYXJWQN-UHFFFAOYSA-N | 99-96-7 | 4-hydroxybenzoic acid | 138.122 | 1.19e+01 g/l | 1.58 | -1.06 | InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) | OC(=O)C1=CC=C(O)C=C1 | -6.063011046171022 | 4.379964053135935 | American cranberry / Beer / Carrot / European cranberry / Olive, black / Olive, green / Strawberry | | | Show Entry |
| 4-Hydroxybenzoic acid 4-O-glucoside | Not Available | PHUB000296 | 296 | 300.084517475 | C13H16O8 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | p-hydroxybenzoic acid-O-glucoside | | XSSDYIMYZONMBL-UHFFFAOYSA-N | | 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid | 300.263 | 1.52e+01 g/l | -0.99 | -1.30 | InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19) | OCC1OC(OC2=CC=C(C=C2)C(O)=O)C(O)C(O)C1O | -2.981092343686506 | 4.319042228061938 | Anise / Blackberry / Caraway / Coriander / Fennel / Red raspberry / Star anise / Strawberry | | | Show Entry |
| Benzoic acid | Not Available | PHUB000297 | 297 | 122.036779433 | C7H6O2 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | WPYMKLBDIGXBTP-UHFFFAOYSA-N | | benzoic acid | 122.123 | 7.08e+00 g/l | 1.72 | -1.24 | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) | OC(=O)C1=CC=CC=C1 | | 4.07523327743486 | American cranberry | | | Show Entry |
| Ellagic acid | Not Available | PHUB000298 | 298 | 302.006267153 | C14H6O8 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | Benzoaric acid; Gallic acid dimer; Lagistase | | AFSDNFLWKVMVRB-UHFFFAOYSA-N | 476-66-4 | 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione | 302.194 | 8.23e-01 g/l | 1.59 | -2.57 | InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H | OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O | -4.795892148122409 | 5.538315807620176 | American cranberry / Blackberry / Cagaita / Common walnut / Cranberry / European chestnut / Grapes / Grumixama juice / Jabuticaba / Peach / Pecan nut / Pomegranate / Pomegranate juice / Red raspberry / Strawberry / Whisky | Urolithin A / Urolithin A-3-glucuronide / Urolithin A-8-O-glucuronide / Urolithin B / Urolithin B-3-glucuronide / Urolithin C / Urolithin C-3-glucuronide / Urolithin D / Urolithin D glucuronide / Isourolithin A / Isourolithin A-3-glucuronide / Urolithin M6 / Urolithin M7 / Urolithin A-3-sulfate / Urolithin B-sulfate / Isourolithin A-9-glucuronide / Ellagic acid / Urolithin M6R / Urolithin CR / Urolithin M7R / Urolithin AR / Urolithin M5 | | Show Entry |
| Ellagic acid acetyl-arabinoside | Not Available | PHUB000299 | 299 | 476.059090575 | C21H16O13 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | 4-Acetyl-arabinosyl-ellagic acid; Ellagic acid 4-(4''-acetyl)-α-D-arabinopyranoside | | HRUPKKAITRRGMV-XEUURLQDSA-N | | (3S,4S,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetate | 476.346 | 2.13e+00 g/l | 1.44 | -2.35 | InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14+,16+,21-/m0/s1 | CC(=O)O[C@H]1CO[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@@H]1O | -3.623352837874834 | 5.8294418680461995 | | | | Show Entry |
| Ellagic acid acetyl-xyloside | Not Available | PHUB000300 | 300 | 476.059090575 | C21H16O13 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | 4-Acetyl-xylosyl-ellagic acid; Ellagic acid 4-(4''-acetyl)-α-D-xylopyranoside | | HRUPKKAITRRGMV-ZMMKYTMGSA-N | | (3R,4S,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetate | 476.346 | 2.13e+00 g/l | 1.44 | -2.35 | InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14+,16-,21+/m1/s1 | [H][C@]1(CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])O)OC(C)=O | -3.623352837874834 | 5.8294418680461995 | | | | Show Entry |
| Ellagic acid arabinoside | Not Available | PHUB000301 | 301 | 434.048525891 | C19H14O12 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | 4-Arabinosyl-ellagic acid; Ellagic acid 4-α-L-arabinofuranoside | | KNURQRIPZJJYQO-CETNRSAQSA-N | | 7,13,14-trihydroxy-6-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione | 434.309 | 3.40e+00 g/l | 0.77 | -2.11 | InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14+,19-/m0/s1 | O[C@H]1CO[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@@H]1O | -3.526598523978437 | 5.829441859641029 | | | | Show Entry |
| Ellagic acid glucoside | Not Available | PHUB000302 | 302 | 464.059090575 | C20H16O13 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | | | DOPSJTNYZLQUNU-GKFBVJRCSA-N | | 7,13,14-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione | 464.335 | 4.74e+00 g/l | 0.17 | -1.99 | InChI=1S/C20H16O13/c21-3-8-12(24)14(26)15(27)20(31-8)30-7-2-5-10-9-4(18(28)33-17(10)13(7)25)1-6(22)11(23)16(9)32-19(5)29/h1-2,8,12,14-15,20-27H,3H2/t8-,12+,14+,15-,20-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@@H](O)[C@H]1O | -2.9810923549502286 | 5.829438486013739 | Pomegranate juice / Strawberry | | | Show Entry |
| Gallic acid | 3,4,5-trihydroxybenzoic acid | PHUB000303 | 303 | 170.021523293 | C7H6O5 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3,4,5-Trihydroxybenzoic acid | | LNTHITQWFMADLM-UHFFFAOYSA-N | 149-91-7 | 3,4,5-trihydroxybenzoic acid | 170.12 | 4.94e+00 g/l | 1.17 | -1.54 | InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) | OC(=O)C1=CC(O)=C(O)C(O)=C1 | -6.048647901640676 | 3.9415641190048674 | Apple / Apple juice / Black tea / Blackberry / Chestnut / Green tea / Pomegranate juice / Whisky | | | Show Entry |
| Digallic acid | Not Available | PHUB000304 | 304 | 322.032481902 | C14H10O9 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | Gallic acid 3-O-gallate | | COVFEVWNJUOYRL-UHFFFAOYSA-N | | 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid | 322.225 | 2.57e-01 g/l | 2.28 | -3.10 | InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21) | OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1 | -4.771491727533871 | 3.9120399911858206 | | | | Show Entry |
| Gallic acid 4-O-glucoside | Not Available | PHUB000305 | 305 | 332.074346715 | C13H16O10 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | | | YPSNWSNUXIIKHO-YANYRWCTSA-N | | 3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid | 332.261 | 2.04e+01 g/l | -1.10 | -1.21 | InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1 | [H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -2.9810923662009268 | 3.8844141432859303 | | | | Show Entry |
| Gallic acid ethyl ester | Not Available | PHUB000306 | 306 | 198.052823422 | C9H10O5 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | Ethyl gallate | | VFPFQHQNJCMNBZ-UHFFFAOYSA-N | | ethyl 3,4,5-trihydroxybenzoate | 198.174 | 3.42e+00 g/l | 1.48 | -1.76 | InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 | CCOC(=O)C1=CC(O)=C(O)C(O)=C1 | -5.548889272896792 | 8.11005930851721 | | | | Show Entry |
| Galloyl glucose | Not Available | PHUB000307 | 307 | 332.074346715 | C13H16O10 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | | | KGHSLXLLBHRMML-PHSPRSPYSA-N | | (3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate | 332.261 | 2.02e+01 g/l | -0.71 | -1.22 | InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13?/m0/s1 | CO[C@H]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | -3.712018334954593 | 8.082612240623572 | Pomegranate juice | | | Show Entry |
| Gentisic acid | 2,5-dihydroxybenzoic acid | PHUB000308 | 308 | 154.026608673 | C7H6O4 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 2,5-Dihydroxybenzoic acid; 5-Hydroxy-salicylic acid; hydroquinone carboxylic acid | | WXTMDXOMEHJXQO-UHFFFAOYSA-N | 490-79-9 | 2,5-dihydroxybenzoic acid | 154.121 | 1.23e+01 g/l | 1.23 | -1.10 | InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) | OC(=O)C1=C(O)C=CC(O)=C1 | -5.9344305698921325 | 2.528177670281407 | | | | Show Entry |
| Guaiacol | Not Available | PHUB000309 | 309 | 124.052429498 | C7H8O2 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | 2-Methoxyphenol; Methylcatechol | | LHGVFZTZFXWLCP-UHFFFAOYSA-N | | 2-methoxyphenol | 124.139 | 6.74e+01 g/l | 1.32 | -0.27 | InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 | COC1=C(O)C=CC=C1 | -4.8904950754181264 | 9.977540753803286 | | | | Show Entry |
| Protocatechuic acid | 3,4-dihydroxybenzoic acid | PHUB000310 | 310 | 154.026608673 | C7H6O4 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3,4-Dihydroxybenzoic acid | | YQUVCSBJEUQKSH-UHFFFAOYSA-N | 99-50-3 | 3,4-dihydroxybenzoic acid | 154.121 | 1.24e+01 g/l | 1.32 | -1.10 | InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) | OC(=O)C1=CC(O)=C(O)C=C1 | -6.341303650784173 | 4.160229176821464 | Apple juice / Apricot / Beer / Cocoa / Date / Olive, black / Olive, green / Onion | | | Show Entry |
| Protocatechuic acid 4-O-glucoside | Not Available | PHUB000311 | 311 | 316.079432095 | C13H16O9 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | | | HFFREILXLCWCQH-UHFFFAOYSA-N | | 3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid | 316.262 | 1.67e+01 g/l | -0.94 | -1.28 | InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(12(19)20)3-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20) | OCC1OC(OC2=C(O)C=C(C=C2)C(O)=O)C(O)C(O)C1O | -2.9810923549038426 | 4.102108291318179 | | | | Show Entry |
| Salicylic acid | Not Available | PHUB000312 | 312 | 138.031694053 | C7H6O3 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | 2-Hydroxybenzoic acid; o-Hydroxybenzoic acid | | YGSDEFSMJLZEOE-UHFFFAOYSA-N | | 2-hydroxybenzoic acid | 138.122 | 1.13e+01 g/l | 1.96 | -1.09 | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) | OC(=O)C1=C(O)C=CC=C1 | -6.285929432184691 | 2.7897391795725692 | American cranberry | | | Show Entry |
| Syringic acid | 4-Hydroxy-3,5-dimethoxybenzoic acid | PHUB000313 | 313 | 198.052823422 | C9H10O5 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3,5-dimethoxy-4-hydroxybenzoic acid; 4-Hydroxy-3,5-dimethoxybenzoic acid; Cedar acid | | JMSVCTWVEWCHDZ-UHFFFAOYSA-N | 530-57-4 | 4-hydroxy-3,5-dimethoxybenzoic acid | 198.174 | 3.71e+00 g/l | 1.55 | -1.73 | InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) | COC1=CC(=CC(OC)=C1O)C(O)=O | -4.61219102745602 | 3.931934806367758 | Apple / Date / Olive, black / Olive, green / Whisky | | | Show Entry |
| Theogallin | Not Available | PHUB000314 | 314 | 344.074346715 | C14H16O10 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | 3-Galloylquinic acid; 5-O-Galloylquinic acid | | LDPLFHGGZNSKDS-FTBFGRRBSA-N | | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid | 344.272 | 1.28e+01 g/l | -0.40 | -1.43 | InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1 | O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C(O)=O | -3.231824173783632 | 2.7240170878840297 | Black tea / Green tea | | | Show Entry |
| Valoneic acid dilactone | Not Available | PHUB000315 | 315 | 470.012140382 | C21H10O13 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | | | BPAOAXAAABIQKR-UHFFFAOYSA-N | | 3,4,5-trihydroxy-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)benzoic acid | 470.298 | 1.20e-01 g/l | 2.61 | -3.59 | InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29) | OC(=O)C1=C(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)C(O)=C(O)C(O)=C1 | -3.8240938774009288 | 3.445676093322535 | | | | Show Entry |
| Vanillic acid | 4-hydroxy-3-methoxybenzoic acid | PHUB000316 | 316 | 168.042258738 | C8H8O4 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3-Methoxy-4-hydroxybenzoic acid; 4-Hydroxy-3-methoxybenzoic acid; p-Vanillic acid | | WKOLLVMJNQIZCI-UHFFFAOYSA-N | 121-34-6 | 4-hydroxy-3-methoxybenzoic acid | 168.148 | 5.70e+00 g/l | 1.70 | -1.47 | InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) | COC1=CC(=CC=C1O)C(O)=O | -4.901377890748089 | 4.155416072405769 | American cranberry / Date / Olive, black / Olive, green / Strawberry / Vanilla / Whisky / White wine | Vanillic acid-4-O-sulfate | | Show Entry |
| Viniferin (delta-) | Not Available | PHUB000317 | 317 | 454.141638428 | C28H22O6 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | Maximol A; trans-Gamma-viniferin | | LILPTCHQLRKZNG-LPGNHZEISA-N | | 5-[(2S,3S)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol | 454.478 | 2.10e-03 g/l | 4.56 | -5.34 | InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1 | [H][C@@]1(OC2=C(C=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@]1([H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1 | -4.89016798744708 | 8.497816243447565 | Red wine / rhubarb root | trans-δ-viniferin glucuronide / trans-δ-viniferin sulfate | | Show Entry |
| Viniferin (Epsilon-) | Not Available | PHUB000318 | 318 | 454.141638428 | C28H22O6 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | Epsilon-viniferin; Viniferin (Epsilon-) | | FQWLMRXWKZGLFI-YVYUXZJTSA-N | | 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol | 454.478 | 2.39e-03 g/l | 4.52 | -5.28 | InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 | OC1=CC=C(\C=C\C2=CC(O)=CC3=C2[C@H]([C@@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 | -4.905960186217109 | 8.507385040783499 | Red wine / rhubarb root / Rosé wine / White wine | ε-viniferin glucuronide | | Show Entry |
| Pallidol | Not Available | PHUB000319 | 319 | 454.141638428 | C28H22O6 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | YNVJOQCPHWKWSO-ZBVBGGFBSA-N | | (1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol | 454.478 | 5.64e-03 g/l | 3.71 | -4.91 | InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1 | [H][C@]12[C@@H](C3=C(O)C=C(O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | -5.450553092421561 | 9.07366583123471 | Grape wine / Red wine / rhubarb root | | | Show Entry |
| Piceatannol | Not Available | PHUB000320 | 320 | 244.073558866 | C14H12O4 | Polyphenols | Stilbenes | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | 3-hydroxyresveratol; 3,4,3',5'-Tetrahydroxystilbene; Astringinin | | CDRPUGZCRXZLFL-OWOJBTEDSA-N | 10083-24-6 | 5-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol | 244.246 | 9.70e-02 g/l | 2.12 | -3.40 | InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ | OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1 | -6.17802613894337 | 8.405793112852761 | Almond / Apple juice / Black tea / Blueberry / Camomile tea / Ceylon tea / Coffee / Deerberry / Dessert wine / Garden rhubarb / Grape juice / Green tea / Peach juice / Pomace / Red champagne / Red tea / Red wine / Red wine grape / rhubarb / Rosé wine / Tilia tea / White champagne / White wine / White wine grape | Isorhapontigenin / Rhapontigenin / Piceatannol-diglucuronide / Piceatannol-glucuronide / O-methyl piceatannol-monoglucuronide / O-methyl piceatannol-monosulfate / piceatannol-sulfate / piceatannol-disulfate | | Show Entry |
| Piceatannol 3-O-glucoside | Not Available | PHUB000321 | 321 | 406.126382288 | C20H22O9 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | Astringin; Astringinin 3-O-glucoside | | PERPNFLGJXUDDW-CUYWLFDKSA-N | | (2S,3R,4S,5S,6R)-2-{3-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 406.387 | 7.35e-01 g/l | 0.44 | -2.74 | InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092343730565 | 8.492505059442484 | Red wine / White wine | | | Show Entry |
| Pinosylvin | Not Available | PHUB000322 | 322 | 212.083729626 | C14H12O2 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | 3,5-Dihydroxystilbene; Stilbene-3,5-diol | | YCVPRTHEGLPYPB-VOTSOKGWSA-N | | 5-[(1E)-2-phenylethenyl]benzene-1,3-diol | 212.248 | 4.81e-02 g/l | 3.28 | -3.65 | InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ | OC1=CC(\C=C\C2=CC=CC=C2)=CC(O)=C1 | -6.178025722248195 | 8.657352552168394 | Grape / Peanut | Pinosylvin-glucuronide / Resveratrol (trans-) / Resveratrol (cis-) | | Show Entry |
| Pterostilbene | Not Available | PHUB000323 | 323 | 256.109944375 | C16H16O3 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | 3,5-Dimethyl-resveratrol | | VLEUZFDZJKSGMX-ONEGZZNKSA-N | | 4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol | 256.301 | 1.10e-02 g/l | 3.48 | -4.37 | InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ | [H]\C(=C(\[H])C1=CC(OC)=CC(OC)=C1)C1=CC=C(O)C=C1 | -4.537862421035583 | 8.996137408896729 | Blueberry / Coffee / Deerberry / Grape juice / Grape wine / Green tea / Red champagne / Red wine / White champagne / White wine | Pterostilbene-glucuronide / Pterostilbene sulfate / Mono-demethylated pterostilbene / Mono-demethylated pterostilbene glucuronide / Mono-demethylated pterostilbene sulfate / Mono-hydroxylated pterostilbene / Mono-hydroxylated pterostilbene glucuronide / Mono-hydroxylated pterostilbene sulfate / Mono-hydroxylated pterostilbene glucuronide sulfate / Pinostilbene | | Show Entry |
| Resveratrol (trans-) | Not Available | PHUB000324 | 324 | 228.078644246 | C14H12O3 | Polyphenols | Stilbenes | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | (E)-resveratrol; 3,5,4'-Trihydroxystilbene | | LUKBXSAWLPMMSZ-OWOJBTEDSA-N | | 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol | 228.247 | 6.88e-02 g/l | 2.57 | -3.52 | InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ | OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 | -6.178025720766968 | 8.493489164415605 | Apple juice / Beer / Bilberry / Black tea / Blueberry / Camomile tea / Ceylon tea / Chocolate / Cocoa liquor / Coffee / Cranberry / Cranberry juice / Deerberry / Dessert wine / European cranberry / Green tea / Itadori tea / Lingonberry / Mulberry / Partridge berry / Peach juice / Peanut / Pistachio / Pomace / Red champagne / Red grape juice / Red tea / Red wine / Red wine grape / Rosé wine / Sparkleberry / Tilia tea / Tomato / White grape juice / White wine / White wine grape | trans-Resveratrol 3-O-glucuronide / trans-Resveratrol 3-O-sulfate / trans-resveratrol-5-O-glucuronide / trans-Resveratrol-4'-O-glucuronide / resveratrol-4′-O-sulfate / resveratrol sulfoglucuronide / trans-Resveratrol-3,5-disulfate / trans-Resveratrol-3,4′-disulfate / trans-Resveratrol-3,4′,5-trisulfate / 5-methoxyresveratrol-3-O-β-glucoside / 5-methoxyresveratrol-3-O-sulfate / Resveratrol-glucoside-phosphate-glycerol / Piceid (trans-) / Piceid-glucuronide / Piceid-sulfate / resveratrol-glucoside-phosphate / Lunularin / 3,4'-dihydroxy-trans-stilbene / Resveratrol (cis-) / cis-Resveratrol-3-sulfate / cis-Resveratrol-4'-sulfate / cis-Resveratrol-3-O-glucuronide / cis-Resveratrol-4'-O-glucuronide / Resveratroloside / Piceatannol / Dihydro-resveratrol-trisulfate / trans-resveratrol-4'-O-β-sulfate / Resveratrol disulfate / Resveratrol ribosyl sulfate / resveratrol glucuronide / resveratrol sulfate / Dihydro-resveratrol-3-O-glucuronide / Dihydro-resveratrol-glucuronide / Dihydro-resveratrol-3,5-diglucuronide / Dihydro-resveratrol sulfate / Dihydro-resveratrol-sulfoglucuronide / Dihydro-resveratrol / Dihydro-resveratrol-disulfate / Resveratrol (trans-) / Dihydro-resveratrol-3-O-sulfate | | Show Entry |
| Piceid (trans-) | Not Available | PHUB000325 | 325 | 390.131467668 | C20H22O8 | Polyphenols | Stilbenes | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | Polydatin; Resveratrol 3-O-glucoside | | HSTZMXCBWJGKHG-CUYWLFDKSA-N | | (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 390.388 | 7.66e-01 g/l | 0.65 | -2.71 | InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092343730565 | 8.602215116349766 | Almond / Apple / Beer / Chocolate / Cocoa liquor / Garden rhubarb / Itadori tea / Lentil coat / Lingonberry / Peanut / Pistachio / Pomace / Red grape juice / Red wine / Rosé wine / Strawberry / Tomato / White grape juice / White wine | Resveratrol (trans-) / trans-Resveratrol-4'-O-glucuronide / resveratrol-3-O-glucuronide / trans-resveratrol-5-O-glucuronide / trans-Resveratrol 3-O-sulfate / resveratrol-sulfate / trans-Resveratrol-3,4′-disulfate / trans-Resveratrol-3,5-disulfate / trans-Resveratrol-2-C-β-D-/4'-O-β-D-diglucuronide / trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide / dihydro-piceid / Dihydro-resveratrol / Dihydro-resveratrol sulfate / Piceid-sulfate / Piceid-glucuronide / Piceid (cis-) / Piceid (trans-) / trans-Resveratrol 3-O-glucuronide | | Show Entry |
| Resveratrol 5-O-glucoside | Not Available | PHUB000326 | 326 | 390.131467668 | C20H22O8 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | HSTZMXCBWJGKHG-CUYWLFDKSA-N | | (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 390.388 | 7.66e-01 g/l | 0.65 | -2.71 | InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092343730565 | 8.602215116349766 | Lentil coat | | | Show Entry |
| Rhapontigenin | Not Available | PHUB000327 | 327 | 258.089208931 | C15H14O4 | Polyphenols | Stilbenes | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | 3,3′,5′-Trihydroxy-4-methoxystilbene; RHA | | PHMHDRYYFAYWEG-NSCUHMNNSA-N | 500-65-2 | 5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol | 258.273 | 4.82e-02 g/l | 2.64 | -3.73 | InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ | O(C1=C(O)C=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1)C | -4.888843867498496 | 8.575874343536256 | Garden rhubarb / rhubarb | rhapontigenin glucuronide | | Show Entry |
| Isorhapontigenin | Not Available | PHUB000328 | 328 | 258.089208931 | C15H14O4 | Polyphenols | Stilbenes | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | 4,3′,5′-Trihydroxy-3-methoxystilbene; ISOR | | ANNNBEZJTNCXHY-NSCUHMNNSA-N | | 5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol | 258.273 | 4.66e-02 g/l | 2.64 | -3.74 | InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ | COC1=C(O)C=CC(\C=C\C2=CC(O)=CC(O)=C2)=C1 | -4.893862070232189 | 8.594213648115653 | Garden rhubarb / Grape wine | Isorhapontigenin | | Show Entry |
| Viniferin 3',5'-diglucoside (Epsilon-) | Not Available | PHUB000329 | 329 | 778.247285272 | C40H42O16 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | RPVPDEHWWUFGBW-DAFODLJHSA-N | | 2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 778.76 | 1.51e-01 g/l | 1.76 | -3.71 | InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+ | OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=CC(O)=CC(\C=C\C4=CC=C(O)C=C4)=C23)C2=CC=C(O)C=C2)C(O)C(O)C1O | -3.6483953457011924 | 8.607504231656836 | Riesling wine | | | Show Entry |
| Pallidol 3-O-glucoside | Not Available | PHUB000330 | 330 | 616.19446185 | C34H32O11 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | LVYZAJNLNYSPIX-ARVGUIPYSA-N | | 2-(hydroxymethyl)-6-{[(1R,8R,9R,16R)-6,12,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol | 616.619 | 1.07e-01 g/l | 2.55 | -3.76 | InChI=1S/C34H32O11/c35-13-24-31(41)32(42)33(43)34(45-24)44-19-11-21-28(23(40)12-19)26(15-3-7-17(37)8-4-15)29-20-9-18(38)10-22(39)27(20)25(30(21)29)14-1-5-16(36)6-2-14/h1-12,24-26,29-43H,13H2/t24?,25-,26-,29+,30+,31?,32?,33?,34?/m1/s1 | [H][C@]12[C@@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | -3.6483953457011933 | 9.142022780348515 | Riesling wine | | | Show Entry |
| Pallidol 3, 3''-diglucoside | Not Available | PHUB000331 | 331 | 778.247285272 | C40H42O16 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | BYOGHJOVDNNJNN-OGXFPDPYSA-N | | 2-{[(1R,8R,9R,16R)-6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 778.76 | 3.89e-01 g/l | 1.52 | -3.30 | InChI=1S/C40H42O16/c41-13-25-33(47)35(49)37(51)39(55-25)53-19-9-21-29(23(45)11-19)27(15-1-5-17(43)6-2-15)31-22-10-20(54-40-38(52)36(50)34(48)26(14-42)56-40)12-24(46)30(22)28(32(21)31)16-3-7-18(44)8-4-16/h1-12,25-28,31-52H,13-14H2/t25?,26?,27-,28-,31+,32+,33?,34?,35?,36?,37?,38?,39?,40?/m1/s1 | [H][C@]12[C@@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | -3.6789465892551747 | 9.223314669730149 | Riesling wine | | | Show Entry |
| 2,4,6-Trihydroxyphenanthrene 2-O-glucoside | Not Available | PHUB000332 | 332 | 388.115817604 | C20H20O8 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | OLRKGPYAYTYJGF-UHFFFAOYSA-N | | 2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 388.372 | 1.15e+00 g/l | 0.70 | -2.53 | InChI=1S/C20H20O8/c21-8-15-17(24)18(25)19(26)20(28-15)27-12-5-10-2-1-9-3-4-11(22)6-13(9)16(10)14(23)7-12/h1-7,15,17-26H,8H2 | OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O | -2.9810923437305883 | 8.789112236675868 | Riesling wine | | | Show Entry |
| Oxyresveratrol | Not Available | PHUB000333 | 333 | 244.073558866 | C14H12O4 | Polyphenols | Stilbenes | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | 2,3',4,5'-Tetrahydroxy-trans-stilbene | | PDHAOJSHSJQANO-OWOJBTEDSA-N | | 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol | 244.246 | 1.02e-01 g/l | 2.06 | -3.38 | InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+ | [H]\C(=C(\[H])C1=C(O)C=C(O)C=C1)C1=CC(O)=CC(O)=C1 | -5.7478494586702435 | 8.46626008517966 | Almond / Jackfruit / Mulberry / Red wine / Rosé wine / White mulberry / White wine | | | Show Entry |
| Piceid (cis-) | Not Available | PHUB000334 | 334 | 390.131467668 | C20H22O8 | Polyphenols | Stilbenes | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | cis-resveratrol 3-beta-glucoside; Z-PICEID | | HSTZMXCBWJGKHG-MWQIQHPGSA-N | | (2S,4S,5S)-2-{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 390.388 | 7.66e-01 g/l | 0.65 | -2.71 | InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16?,17-,18+,19?,20-/m1/s1 | [H]\C(=C(/[H])C1=CC(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=CC(O)=C1)C1=CC=C(O)C=C1 | -2.981092343730565 | 9.101978168495853 | Apple / Beer / Lingonberry / Pistachio / Red grape juice / Red wine / Rosé wine / Strawberry / Tomato / White grape juice / White wine | Resveratrol (cis-) / Piceid (cis-) | | Show Entry |
| Resveratrol (cis-) | Not Available | PHUB000335 | 335 | 228.078644246 | C14H12O3 | Polyphenols | Stilbenes | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | (Z)-resveratrol; cis-3,4',5-trihydroxystilbene | | LUKBXSAWLPMMSZ-UPHRSURJSA-N | | 5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol | 228.247 | 6.88e-02 g/l | 2.57 | -3.52 | InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1- | [H]\C(=C(/[H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1 | -5.678025720766968 | 8.993489164415603 | Apple juice / Beer / Black tea / Camomile tea / Ceylon tea / Cranberry / Cranberry juice / Dessert wine / Green tea / Peach juice / Pistachio / Red grape juice / Red tea / Red wine / Red wine grape / Rosé wine / Tilia tea / Tomato / White grape juice / White wine / White wine grape | Piceid (cis-) / cis-Resveratrol-3-O-glucuronide / Resveratrol (cis-) / cis-Resveratrol-4'-O-glucuronide / cis-Resveratrol-3-sulfate / cis-Resveratrol-4'-sulfate | | Show Entry |
| Oxyresveratrol (cis-) | Not Available | PHUB000336 | 336 | 244.073558866 | C14H12O4 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | cis-Oxyresveratrol | | PDHAOJSHSJQANO-UPHRSURJSA-N | | 4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol | 244.246 | 1.02e-01 g/l | 2.06 | -3.38 | InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1- | [H]\C(=C(/[H])C1=CC=C(O)C=C1O)C1=CC(O)=CC(O)=C1 | -5.6447396941481 | 8.848038163928706 | Red wine / Rosé wine / White wine | | | Show Entry |
| Piceatannol (cis-) | Not Available | PHUB000337 | 337 | 244.073558866 | C14H12O4 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | CDRPUGZCRXZLFL-UPHRSURJSA-N | | 4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol | 244.246 | 9.70e-02 g/l | 2.12 | -3.40 | InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1- | [H]\C(=C(/[H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C(O)=C1 | -5.67802613894337 | 8.905793112852761 | Red wine / Rosé wine / White wine | | | Show Entry |
| Viniferin (cis-Epsilon-) | Not Available | PHUB000338 | 338 | 454.141638428 | C28H22O6 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | (-)-epsilon-Viniferin; Iso-[epsilon]-viniferin | | FQWLMRXWKZGLFI-HQAJZZHBSA-N | | 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol | 454.478 | 2.39e-03 g/l | 4.52 | -5.28 | InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28+/m1/s1 | OC1=CC=C(\C=C/C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 | -4.905960186217036 | 8.781727413567006 | Red wine | | | Show Entry |
| Resveratrol 4'-glucoside | Not Available | PHUB000339 | 339 | 390.131467668 | C20H22O8 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | RUOKEYJFAJITAG-QBPIKYQOSA-N | | (2S,4S,6R)-2-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 390.388 | 6.64e-01 g/l | 0.69 | -2.77 | InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17?,18+,19?,20-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)[C@@H](O)C1O | -2.981092343686506 | 8.657231291203523 | | | | Show Entry |
| Viniferin-alpha | Not Available | PHUB000340 | 340 | 678.188982546 | C42H30O9 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | KUTVNHOAKHJJFL-ZSIJVUTGSA-N | | (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol | 678.693 | 2.36e-03 g/l | 5.91 | -5.46 | InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1 | [H][C@]12[C@@H](OC3=C1C(=CC(O)=C3)[C@]1([H])[C@H](OC3=C1C(=CC(O)=C3)[C@@]1([H])[C@@H](OC3=C1C2=CC(O)=C3)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | -4.603864783481487 | 8.694048875370495 | Riesling wine | | | Show Entry |
| Parthenocissin A | Not Available | PHUB000341 | 341 | 454.141638428 | C28H22O6 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | BIQMSWPBPAKGSE-RVMRZQENSA-N | | (1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol | 454.478 | 3.36e-03 g/l | 4.08 | -5.13 | InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9+/t26-,27+/m1/s1 | OC1=CC=C(\C=C2\[C@H]([C@@H](C3=C2C=C(O)C=C3O)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 | -5.463678680399909 | 8.788445745473323 | Red wine | | | Show Entry |
| Miyabenol C | Not Available | PHUB000342 | 342 | 680.20463261 | C42H32O9 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | RKFYYCKIHVEWHX-ZSIDMBOMSA-N | | 5-{6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol | 680.709 | 1.10e-03 g/l | 5.95 | -5.79 | InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+/t38?,40-,41?,42+/m0/s1 | OC1=CC=C(\C=C\C2=C3[C@@H]([C@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 | -4.904847081821337 | 8.42129146856062 | | | | Show Entry |
| Antheraxanthin | Not Available | PHUB000343 | 343 | 584.422945663 | C40H56O3 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | OFNSUWBAQRCHAV-OYQUVCAXSA-N | 640-03-9 | (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol | 584.885 | 6.58e-04 g/l | 8.37 | -5.95 | InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 | C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C | -1.089506579901021 | 15.139684034106129 | Bell pepper (Capsicum annuum, mild varieties) / Paprika | | | Show Entry |
| Astaxanthin | Not Available | PHUB000344 | 344 | 596.386560154 | C40H52O4 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | MQZIGYBFDRPAKN-UWFIBFSHSA-N | 472-61-7 | (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one | 596.852 | 6.67e-04 g/l | 7.40 | -5.95 | InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 | C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C | -3.5105688194131655 | 13.071697897767281 | Crustaceans / Pink salmon | | | Show Entry |
| Canthaxanthin | Not Available | PHUB000345 | 345 | 564.396730914 | C40H52O2 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | FDSDTBUPSURDBL-DKLMTRRASA-N | 514-78-3 | 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one | 564.854 | 4.61e-04 g/l | 8.71 | -6.09 | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ | C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C | -4.450363810038525 | | Common mushroom | | | Show Entry |
| Capsanthin | Not Available | PHUB000346 | 346 | 584.422945663 | C40H56O3 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | VYIRVAXUEZSDNC-RDJLEWNRSA-N | 465-42-9 | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one | 584.885 | 6.77e-04 g/l | 8.20 | -5.94 | InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 | C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C | -1.089718705187765 | 15.207250975510318 | Bell pepper (Capsicum annuum, mild varieties) / Paprika | | | Show Entry |
| Capsorubin | Not Available | PHUB000347 | 347 | 600.417860283 | C40H56O4 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | GVOIABOMXKDDGU-YUURSNASSA-N | 470-38-2 | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione | 600.884 | 7.28e-04 g/l | 7.43 | -5.92 | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1 | C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C | -2.708148423311787 | 14.906220979846339 | Bell pepper (Capsicum annuum, mild varieties) / Paprika | | | Show Entry |
| Carotene 5,6-epoxide (beta-) | Not Available | PHUB000348 | 348 | 552.433116423 | C40H56O | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | 5,6-Epoxy-beta-carotene | | RVCRIPILOFSMFG-KPAHKPAYSA-N | | 2,2,6-trimethyl-1-[(1E,3Z,7Z,11Z,13E,15Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane | 552.887 | 2.46e-04 g/l | 9.83 | -6.35 | InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17-,32-18-,33-21-,34-22- | [H]C(=C([H])C(\[H])=C(\C)C([H])=C([H])C(\[H])=C(\C)/C(/[H])=C(\[H])C12OC1(C)CCCC2(C)C)C(\[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(/C)C([H])=C([H])C1=C(C)CCCC1(C)C | -4.2822405371219325 | | Apple / Mango / Papaya / Sweet orange | | | Show Entry |
| Carotene-alpha | α-carotene | PHUB000349 | 349 | 536.438201803 | C40H56 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | Carotene ((6'R)-beta,epsilon-); β,ε-carotene | | ANVAOWXLWRTKGA-JLTXGRSLSA-N | 432-70-2 | 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene | 536.888 | 3.07e-04 g/l | 9.79 | -6.24 | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ | C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C | | | Avocado / Banana / Bell pepper (Capsicum annuum, mild varieties) / Broccoli / Carrot / Common pea / Tomato | | | Show Entry |
| Carotene-beta | β-Carotene | PHUB000350 | 350 | 536.438201803 | C40H56 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | Carotene | | OENHQHLEOONYIE-KBPBZLIPSA-N | 7235-40-7 | 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene | 536.888 | 3.91e-04 g/l | 9.72 | -6.14 | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21+,34-22+ | C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C | | | Apricot / Asparagus / Avocado / Banana / Bell pepper (Capsicum annuum, mild varieties) / Broccoli / Brussel sprouts / Carrot / Cherry tomato / Common cabbage / Common pea / Common sage / Endive / European plum / Garden cress / Green bean / Guava / Hot chili (Capsicum annuum, C. frutescens) / Kale / Ketchup / Leek / Lettuce / Mango / Nectarine / Papaya / Parsley / Peach / Pineapple / Pistachio / Pumpkin / Spinach / Sweet basil / Sweet orange / Sweet potato / Tomato / Watermelon | Retinal | | Show Entry |
| Carotene-gamma | Not Available | PHUB000351 | 351 | 536.438201803 | C40H56 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | HRQKOYFGHJYEFS-BXOLYSJBSA-N | 472-93-5 | 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,3,3-trimethylcyclohex-1-ene | 536.888 | 3.77e-04 g/l | 9.59 | -6.15 | InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ | CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C | | | Apricot / Bell pepper (Capsicum annuum, mild varieties) / Carrot / Common persimmon / Corn / Tomato | | | Show Entry |
| Carotene-zeta | Not Available | PHUB000352 | 352 | 540.469501932 | C40H60 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | BIWLELKAFXRPDE-WTXAYMOSSA-N | 72746-33-9 | (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene | 540.92 | 3.37e-04 g/l | 9.38 | -6.21 | InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ | CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C | | | Apple / Carrot / Corn / Papaya / Sweet orange / Tomato / Vaccinium (Blueberry, Cranberry, Huckleberry) | | | Show Entry |
| Crocetin | Not Available | PHUB000353 | 353 | 328.167459253 | C20H24O4 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | PANKHBYNKQNAHN-MQQNZMFNSA-N | 27876-94-4 | (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid | 328.408 | 5.58e-03 g/l | 4.54 | -4.77 | InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ | C\C(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)=O | | 4.405565118834184 | Saffron | | | Show Entry |
| Crocin | Not Available | PHUB000354 | 354 | 976.378752941 | C44H64O24 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | Crocetin digentiobioside; Crocin-alpha | | SEBIKDIMAPSUBY-RTJKDTQDSA-N | | bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (2E,4E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate | 976.972 | 5.67e-01 g/l | -0.02 | -3.24 | InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 | C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O | -3.6786130721304944 | 11.668685014311508 | Saffron | | | Show Entry |
| Cryptoxanthin-alpha | Not Available | PHUB000355 | 355 | 552.433116423 | C40H56O | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | ORAKUVXRZWMARG-XBBNTEQGSA-N | | (1R,4R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-ol | 552.887 | 5.14e-04 g/l | 9.10 | -6.03 | InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38-/m0/s1 | C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C | -1.3915650785380587 | 18.21727233987641 | Apricot / Avocado / Corn / Grapefruit | | | Show Entry |
| Cryptoxanthin-beta | Not Available | PHUB000356 | 356 | 552.433116423 | C40H56O | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | Caricaxanthin; Cryptoxanthin; Cryptoxanthol | | DMASLKHVQRHNES-FKKUPVFPSA-N | 472-70-8 | (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol | 552.887 | 5.03e-04 g/l | 9.08 | -6.04 | InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 | C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C | -1.089784856860705 | 18.907213404525137 | Apricot / Bell pepper (Capsicum annuum, mild varieties) / Common sage / Corn / Dill / Guava / Mandarin orange (Clementine, Tangerine) / Mango / Orange juice / Papaya / Pineapple / Pumpkin / Sweet basil / Sweet orange / Watermelon | | | Show Entry |
| Echinenone | Not Available | PHUB000357 | 357 | 550.417466359 | C40H54O | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | QXNWZXMBUKUYMD-QQGJMDNJSA-N | | 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one | 550.871 | 4.61e-04 g/l | 9.22 | -6.08 | InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ | C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C | -4.751393805702507 | | Algae | | | Show Entry |
| Flavoxanthin | Not Available | PHUB000358 | 358 | 584.422945663 | C40H56O3 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | JRHJXXLCNATYLS-NGZWBNMCSA-N | | (2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol | 584.885 | 7.82e-04 g/l | 8.13 | -5.87 | InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1 | C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1 | -1.3909953909044286 | 15.128958926789299 | Elderberry / European plum | | | Show Entry |
| Fucoxanthin | Not Available | PHUB000359 | 359 | 658.423339588 | C42H58O6 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | SJWWTRQNNRNTPU-XJUZQKKNSA-N | | (1S,3R)-3-hydroxy-4-[(1M,3E,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate | 658.92 | 5.75e-04 g/l | 7.54 | -6.06 | InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1 | [H]C(=[C@@]=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C | -2.737175756069491 | 14.037805745956275 | Algae | | | Show Entry |
| Lactucaxanthin | Not Available | PHUB000360 | 360 | 568.428031043 | C40H56O2 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | BIPAHAFBQLWRMC-SUOWZELTSA-N | | (1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol | 568.886 | 8.14e-04 g/l | 8.31 | -5.84 | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1 | C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C | -1.0905350828740774 | 18.21727233987641 | Lettuce | | | Show Entry |
| Lutein | Not Available | PHUB000361 | 361 | 568.428031043 | C40H56O2 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL; Xanthophyll; β,ε-Carotene-3,3'-diol | | KBPHJBAIARWVSC-RTIVXWJOSA-N | 127-40-2 | (4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol | 568.886 | 7.32e-04 g/l | 8.29 | -5.89 | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1 | C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C | -0.9139435291721482 | 18.21727233987641 | Apricot / Avocado / Banana / Bell pepper (Capsicum annuum, mild varieties) / Broccoli / Carrot / Common cabbage / Common pea / Common sage / Corn / Cucumber / Dill / Egg yolk / Endive / European plum / Garden cress / Kale / Leek / Lettuce / Olive oil / Papaya / Parsley / Peach / Pineapple / Pistachio / Pumpkin / Spinach / Tomato / Vaccinium (Blueberry, Cranberry, Huckleberry) | | | Show Entry |
| Lutein 5,6-epoxide | Not Available | PHUB000362 | 362 | 584.422945663 | C40H56O3 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | Taraxanthin | | DYUUPIKEWLHQGQ-FJOIUHRLSA-N | | (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol | 584.885 | 8.24e-04 g/l | 8.39 | -5.85 | InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1 | C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C | -1.3910077414822246 | 15.139684034106129 | Grape | | | Show Entry |
| Lycopene | Not Available | PHUB000363 | 363 | 536.438201803 | C40H56 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | all-trans lycopene | | OAIJSZIZWZSQBC-BOJOQWLHSA-N | | (6E,8E,10E,12E,14Z,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene | 536.888 | 3.97e-04 g/l | 9.16 | -6.13 | InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11-,25-15+,26-16+,31-17+,32-18+,35-21-,36-22+,37-27+,38-28+,39-29+,40-30+ | CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C | | | Cherry tomato / Fig / Guava / Ketchup / Mango / Papaya / Persimmon / Pineapple / Pumpkin / Tomato / tomato sauce / Watermelon | | | Show Entry |
| Lycoxanthin | Not Available | PHUB000364 | 364 | 552.433116423 | C40H56O | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | IFTRFNLCKUZSNG-ZZAFTVETSA-N | | (2Z,6Z,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol | 552.887 | 4.71e-04 g/l | 8.76 | -6.07 | InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19-,35-20-,36-24-,37-25-,38-26-,39-29-,40-31- | [H]\C(CC\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(/C)CCC=C(C)C)=C(/C)CO | -2.079706816326345 | 16.6440173380742 | Tomato | | | Show Entry |
| Mutatochrome | Not Available | PHUB000365 | 365 | 552.433116423 | C40H56O | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | carotene 5,8-epoxide (beta-) | | GFPJSSAOISEBQL-FZKBJVJCSA-N | | 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran | 552.887 | 3.22e-04 g/l | 9.72 | -6.24 | InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+ | C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1 | -4.272741089576406 | | Papaya / Sweet orange / Tomato | | | Show Entry |
| Neoxanthin | Not Available | PHUB000366 | 366 | 600.417860283 | C40H56O4 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | PGYAYSRVSAJXTE-CLONMANBSA-N | | (1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol | 600.884 | 8.77e-04 g/l | 7.85 | -5.84 | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1 | [H]C(=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O)C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@@]12O[C@]1(C)C[C@@]([H])(O)CC2(C)C | -2.7377022034819802 | 14.00512491956402 | Apple / Bell pepper (Capsicum annuum, mild varieties) / Common pea / Corn salad / Endive / European plum / Leek / Peach / Rocket salad / Spinach | | | Show Entry |
| Physalien | Not Available | PHUB000367 | 367 | 1044.887362215 | C72H116O4 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | XACHQDDXHDTRLX-XLVVAOPESA-N | | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate | 1045.716 | 6.15e-05 g/l | 11.01 | -7.23 | InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1 | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1 | -6.741231015513359 | | Groundcherry | | | Show Entry |
| Rubixanthin | Not Available | PHUB000368 | 368 | 552.433116423 | C40H56O | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | carotene (3-hydroxy-gamma-) | | ABTRFGSPYXCGMR-AXXBKCDFSA-N | | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol | 552.887 | 5.23e-04 g/l | 8.92 | -6.02 | InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1 | CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C | -1.089784856860705 | 18.907213404525137 | Mandarin orange (Clementine, Tangerine) | | | Show Entry |
| Violaxanthin | Not Available | PHUB000369 | 369 | 600.417860283 | C40H56O4 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | Zeaxanthin diepoxide | | SZCBXWMUOPQSOX-WVJDLNGLSA-N | | (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol | 600.884 | 5.68e-04 g/l | 8.33 | -6.02 | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 | C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C | -2.7377022034819802 | 14.838654038442145 | Algae / Bell pepper (Capsicum annuum, mild varieties) / Common cabbage / Common pea / Corn salad / Endive / Leek / Lettuce / Mango / Paprika / Peach / Rocket salad / Spinach | | | Show Entry |
| Zeaxanthin | Not Available | PHUB000370 | 370 | 568.428031043 | C40H56O2 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | (3R,3'R)-dihydroxy-β,β-carotene; (3R,3'R)-β,β-carotene-3,3'-diol; anchovyxanthin; β,β-carotene-3,3'-diol | | JKQXZKUSFCKOGQ-PWPFSTEPSA-N | 144-68-3 | (1R)-4-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol | 568.886 | 6.49e-04 g/l | 8.30 | -5.94 | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t35-,36-/m1/s1 | C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C | -0.7887548611967237 | 18.907213404525137 | Algae / Apricot / Avocado / Bell pepper (Capsicum annuum, mild varieties) / Carrot / Celeriac / Corn / Kale / Lettuce / Spinach | | | Show Entry |
| 6-Geranylnaringenin | Not Available | PHUB000371 | 371 | 408.193674002 | C25H28O5 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | 5,7,4'-Trihydroxy-6-geranylflavanone; Bonannione A; Mimulone | | XYIQIBWIEGCVQY-FRKPEAEDSA-N | | 6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 408.494 | 3.39e-03 g/l | 4.84 | -5.08 | InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+ | CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C=C1O | -4.950586507709227 | 7.674424725599705 | Beer | | | Show Entry |
| 6-Prenylnaringenin | Not Available | PHUB000372 | 372 | 340.131073744 | C20H20O5 | Polyphenols | Flavonoids | Miscellaneous flavonoids | (Poly)phenol metabolites | Flavonoid metabolites | Not Available | 5,7,4'-Trihydroxy-6-prenylflavanone | | YHWNASRGLKJRJJ-UHFFFAOYSA-N | 68236-13-5 | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one | 340.375 | 1.53e-02 g/l | 3.17 | -4.35 | InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3 | CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1O)C1=CC=C(O)C=C1 | -4.950586506821382 | 7.674426236151494 | Beer | | | Show Entry |
| 8-Prenylnaringenin | Not Available | PHUB000373 | 373 | 340.131073744 | C20H20O5 | Polyphenols | Flavonoids | Miscellaneous flavonoids | (Poly)phenol metabolites | Flavonoid metabolites | Not Available | 5,7,4'-Trihydroxy-8-prenylflavanone; Isobavachin | | LPEPZZAVFJPLNZ-SFHVURJKSA-N | | (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one | 340.375 | 1.55e-02 g/l | 3.23 | -4.34 | InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 | CC(C)=CCC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 | -4.960717116113241 | 7.690620154617847 | Beer | | | Show Entry |
| 6,8-Diprenylnaringenin | Not Available | PHUB000374 | 374 | 408.193674002 | C25H28O5 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Lonchocarpol A; Senegalensein | | HCNLDGTUMBOHKT-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one | 408.494 | 5.75e-03 g/l | 4.50 | -4.85 | InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3 | CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C(CC=C(C)C)=C1O | -4.961077727446398 | 7.50827130496677 | | | | Show Entry |
| Betagarin | Not Available | PHUB000375 | 375 | 328.094688235 | C18H16O6 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | IHPVFYLOGNNZLA-ZDUSSCGKSA-N | | (11S)-2-methoxy-11-(2-methoxyphenyl)-4,6,10-trioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-13-one | 328.32 | 4.62e-02 g/l | 2.20 | -3.85 | InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1 | COC1=CC=CC=C1[C@@H]1CC(=O)C2=C(OC)C3=C(OCO3)C=C2O1 | -4.276820265951191 | 15.009771231210175 | | | | Show Entry |
| Didymin | Not Available | PHUB000376 | 376 | 594.194855775 | C28H34O14 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Isosakuranetin 7-rutinoside | | RMCRQBAILCLJGU-SMCKTMTRSA-N | | 5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | 594.566 | 2.01e+00 g/l | -0.11 | -2.47 | InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 | COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 | -3.612182351683661 | 8.638830526896756 | Orange juice | | | Show Entry |
| Eriocitrin | Not Available | PHUB000377 | 377 | 596.17412033 | C27H32O15 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Eriodictyol 7-O-rutinoside | | OMQADRGFMLGFJF-GDRLQRQZSA-N | | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | 596.538 | 3.53e+00 g/l | -0.35 | -2.23 | InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | -3.6486859942971166 | 8.536076051024976 | Lemon / Lime | Dihydrocaffeic acid / Dihydrocaffeic acid glucuronide / Eriodictyol-7-glucuronide / Hesperetin / Hesperetin glucuronide / Homoeriodictyol / Homoeriodictyol glucuronide / Eriodictyol | | Show Entry |
| Eriodictyol | Not Available | PHUB000378 | 378 | 288.063388106 | C15H12O6 | Polyphenols | Flavonoids | Flavanones | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | 5,7,3',4'-Tetrahydroxyflavanone | | SBHXYTNGIZCORC-ZDUSSCGKSA-N | | (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one | 288.255 | 3.66e-01 g/l | 2.15 | -2.90 | InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 | OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC=C(O)C(O)=C1 | -4.950235552435861 | 7.847641383059947 | | Dihydrocaffeic acid / Dihydrocaffeic acid glucuronide / Eriodictyol-7-glucuronide / Hesperetin glucuronide / Homoeriodictyol / Homoeriodictyol glucuronide / Phloroglucinol / Hesperetin | | Show Entry |
| Eriodictyol 7-O-glucoside | Not Available | PHUB000379 | 379 | 450.116211528 | C21H22O11 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | | | RAFHNDRXYHOLSH-MMQMLBMASA-N | | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | 450.396 | 1.77e+00 g/l | 0.00 | -2.40 | InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21+/m1/s1 | OC[C@H]1O[C@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.9810923437586574 | 8.536153776183703 | | | | Show Entry |
| Hesperetin | 5,7,3'-Trihydroxy-4'-methoxyflavanone | PHUB000380 | 380 | 302.079038171 | C16H14O6 | Polyphenols | Flavonoids | Flavanones | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | 4'-Methyleriodictyol; 5,7,3'-Trihydroxy-4'-methoxyflavanone | | AIONOLUJZLIMTK-UHFFFAOYSA-N | 520-33-2 | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 302.282 | 1.38e-01 g/l | 2.52 | -3.34 | InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3 | COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 | -4.618662915893278 | 7.8617017146792705 | Lemon / Lime / Orange juice / Sweet orange | 3-(3'-Hydroxyphenyl)propionic acid / Eriodictyol / Hesperetin-3',7-diglucuronide / Hesperetin-3'-glucuronide / Hesperetin-3'-sulfate / Hesperetin 5,7-diglucuronide / Hesperetin-7-glucuronide / Hesperetin sulfoglucuronide / Homoeriodictyol / Homoeriodictyol-4'-glucuronide / Homoeriodictyol-7-glucuronide / Homoeriodictyol-sulfate / Phloroglucinol / 4-Hydroxyhippuric acid / Dihydroisoferulic acid / Dihydroisoferulic acid-3'-glucuronide / Hesperetin | | Show Entry |
| Hesperidin | Not Available | PHUB000381 | 381 | 610.189770395 | C28H34O15 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Ciratin; Hesperetin 7-O-rutinoside | | QUQPHWDTPGMPEX-LLHRBZKSSA-N | | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | 610.565 | 2.69e+00 g/l | -0.27 | -2.36 | InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 | COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 | -3.612182351683661 | 8.609445995469542 | Grapefruit juice / Orange juice / Sweet orange | 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid / Hesperetin / Hesperetin-3',7-diglucuronide / Hesperetin-3'-glucuronide / Hesperetin-3'-sulfate / Hesperetin 5,7-diglucuronide / Hesperetin-7-glucuronide / Hesperetin sulfoglucuronide / Hesperetin-5-sulfate / Dihydroisoferulic acid / Naringenin-4'-glucuronide / Naringenin-7-glucuronide / Hesperetin glucuronide | | Show Entry |
| Isosakuranetin | Not Available | PHUB000382 | 382 | 286.084123551 | C16H14O5 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | 4'-Methylnaringenin; Citrofoliol | | HMUJXQRRKBLVOO-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 286.283 | 8.79e-02 g/l | 2.95 | -3.51 | InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 | COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 | -4.582032172551624 | 7.866812009334595 | | | | Show Entry |
| Isosakuranin | Not Available | PHUB000383 | 383 | 448.136946973 | C22H24O10 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | | | KEEWIHDTSNESJZ-NKGQIIMOSA-N | | 5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | 448.424 | 1.02e+00 g/l | 0.47 | -2.64 | InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15?,17-,19?,20-,21-,22-/m1/s1 | COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)C(O)[C@@H](O)[C@H]3O)C=C2O1 | -2.9810923437586574 | 8.638942781741276 | | | | Show Entry |
| Isoxanthohumol | Not Available | PHUB000384 | 384 | 354.146723808 | C21H22O5 | Polyphenols | Flavonoids | Miscellaneous flavonoids | (Poly)phenol metabolites | Flavonoid metabolites | Not Available | 5-Methyl-8-prenylnaringenin; 7,4'-Dihydroxy-5-methoxy-8-prenylflavanone | | YKGCBLWILMDSAV-UHFFFAOYSA-N | 70872-29-6 | 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one | 354.402 | 1.42e-02 g/l | 3.25 | -4.40 | InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3 | COC1=C2C(=O)CC(OC2=C(CC=C(C)C)C(O)=C1)C1=CC=C(O)C=C1 | -4.626074648338253 | 7.6644544444732565 | Beer | 8-Prenylnaringenin | | Show Entry |
| Liquiritin | Not Available | PHUB000385 | 385 | 418.126382288 | C21H22O9 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Liquiritigenin 4'-O-glucoside | | DEMKZLAVQYISIA-UZQFATADSA-N | | 7-hydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 418.398 | 9.79e-01 g/l | 0.43 | -2.63 | InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15?,17-,18-,19+,20-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092343686494 | 7.7979583436037885 | | | | Show Entry |
| Liquiritigenin | Not Available | PHUB000386 | 386 | 256.073558866 | C15H12O4 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | 7,4'-Dihydroxyflavanone | | FURUXTVZLHCCNA-UHFFFAOYSA-N | | 7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 256.257 | 1.33e-01 g/l | 2.79 | -3.28 | InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2 | OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2 | -4.939949525645975 | 7.788865319898535 | Liquorice | | | Show Entry |
| Naringenin | 4',5,7-trihydroxyflavan-4-one | PHUB000387 | 387 | 272.068473486 | C15H12O5 | Polyphenols | Flavonoids | Flavanones | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | 5,7,4'-Trihydroxyflavanone | | FTVWIRXFELQLPI-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 272.256 | 2.14e-01 g/l | 2.47 | -3.11 | InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 | OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 | -4.950228081125502 | 7.856156114596552 | Cherry tomato / Grapefruit / Grapefruit juice / Sweet orange / Tomato | 3-Phenylpropionic acid / Naringenin-4'-glucuronide / Naringenin-7-glucuronide / Naringenin-diglucuronide / Naringenin-sulfate / Naringenin-sulfoglucuronide / Coumaric acid (p-) / Phloroglucinol / Phloretic acid / Naringenin / Naringenin-glucuronide | | Show Entry |
| Prunin | Not Available | PHUB000388 | 388 | 434.121296908 | C21H22O10 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Naringenin 7-O-glucoside | | DLIKSSGEMUFQOK-RGHIGTIISA-N | | 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | 434.397 | 1.53e+00 g/l | 0.17 | -2.45 | InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14?,16-,18-,19+,20-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.9810923437586574 | 8.579384760542238 | | Naringenin-4'-glucuronide / Naringenin-7-glucuronide | | Show Entry |
| Naringin | Not Available | PHUB000389 | 389 | 580.17920571 | C27H32O14 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Naringenin 7-O-neohesperidoside; Naringenin 7-O-rhamnoglucoside | | DFPMSGMNTNDNHN-JJLSSNRUSA-N | | 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 580.539 | 4.06e+00 g/l | -0.24 | -2.16 | InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O | -2.981092569339441 | 8.579343855596704 | Grapefruit / Grapefruit juice / Lemon / Lime / Sour orange / Sweet orange | 3-Phenylpropionic acid / Naringenin-4'-glucuronide / Naringenin-7-glucuronide / Phloretic acid / Naringenin / Naringenin-7- sulfate / Naringenin-4'-sulfate / Eriodictyol sulfate / Naringenin-5-glucuronide / Eriodictyol / Naringenin-sulfoglucuronide / Naringin / Naringenin-diglucuronide | | Show Entry |
| Naringenin 4'-O-glucoside | Not Available | PHUB000390 | 390 | 434.121296908 | C21H22O10 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | | | KSDSYIXRWHRPMN-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 434.397 | 1.30e+00 g/l | 0.21 | -2.52 | InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-6,14,16,18-24,26-28H,7-8H2 | OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O | -2.981092343686494 | 7.866791850966711 | | | | Show Entry |
| Naringin 6'-malonate | Not Available | PHUB000391 | 391 | 666.179599635 | C30H34O17 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Naringenin 7-O-(6""-malonate-neohesperidoside) | | YCOQCRMFNLZUCL-UHFFFAOYSA-N | | 3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-oxopropanoic acid | 666.585 | 1.93e+00 g/l | 0.39 | -2.54 | InChI=1S/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35) | CC1OC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O | -3.61218262944907 | 3.3730318103290737 | Grapefruit juice | | | Show Entry |
| Narirutin | Not Available | PHUB000392 | 392 | 580.17920571 | C27H32O14 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Isonaringin; Naringenin 7-O-rutinoside | | HXTFHSYLYXVTHC-TUURGLJWSA-N | 14259-46-2 | 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | 580.539 | 3.08e+00 g/l | -0.35 | -2.28 | InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | -3.612182351683661 | 8.579286961223794 | Globe artichoke / Grapefruit / Grapefruit juice / Orange juice / Sweet orange | Naringenin-4'-glucuronide / Naringenin-7-glucuronide / Naringenin-diglucuronide / Naringenin | | Show Entry |
| Narirutin 4'-O-glucoside | Not Available | PHUB000393 | 393 | 742.232029132 | C33H42O19 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | | | KQUWJUNIYQVHCG-UHFFFAOYSA-N | | 5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one | 742.68 | 5.04e+00 g/l | -0.92 | -2.17 | InChI=1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3 | CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(O4)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O | -3.6486859942971166 | 8.638742099616142 | | | | Show Entry |
| Neoeriocitrin | Not Available | PHUB000394 | 394 | 596.17412033 | C27H32O15 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Eriodictyol 7-O-neohesperidoside | | OBKKEZLIABHSGY-BEDUMGIKSA-N | | 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one | 596.538 | 4.42e+00 g/l | -0.36 | -2.13 | InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O | -3.61218262944907 | 8.536117144681361 | | | | Show Entry |
| Neohesperidin | Not Available | PHUB000395 | 395 | 610.189770395 | C28H34O15 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Hesperetin 7-O-neohesperidoside | | ARGKVCXINMKCAZ-NXNSLOOGSA-N | | 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 610.565 | 3.37e+00 g/l | -0.27 | -2.26 | InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 | COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1 | -2.981092569339441 | 8.609506981435558 | | | | Show Entry |
| Pinocembrin | Not Available | PHUB000396 | 396 | 256.073558866 | C15H12O4 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | 5,7-Dihydroxyflavanone; Dihydrochrysin | | URFCJEUYXNAHFI-UHFFFAOYSA-N | | 5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one | 256.257 | 1.88e-01 g/l | 2.85 | -3.14 | InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 | OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1 | -4.950227971056941 | 7.866812033519348 | | | | Show Entry |
| Poncirin | Not Available | PHUB000397 | 397 | 594.194855775 | C28H34O14 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Citrifolioside; Isosakuranetin 7-O-neohesperidoside | | NLAWPKPYBMEWIR-YZOWQMJMSA-N | | 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 594.566 | 2.32e+00 g/l | -0.13 | -2.41 | InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 | COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1 | -2.981092569339441 | 8.63889578238621 | | | | Show Entry |
| Sakuranetin | Not Available | PHUB000398 | 398 | 286.084123551 | C16H14O5 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | 5,4'-Dihydroxy-7-methoxyflavanone; 7-Methylnaringenin | | DJOJDHGQRNZXQQ-UHFFFAOYSA-N | | 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one | 286.283 | 8.83e-02 g/l | 2.86 | -3.51 | InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3 | COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1 | -4.601141020848354 | 8.62401089215263 | | | | Show Entry |
| Butin | Not Available | PHUB000399 | 399 | 272.068473486 | C15H12O5 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | 7,3',4'-Trihydroxyflavanone | | MJBPUQUGJNAPAZ-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one | 272.256 | 1.88e-01 g/l | 2.55 | -3.16 | InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2 | OC1=CC2=C(C=C1)C(=O)CC(O2)C1=CC(O)=C(O)C=C1 | -4.939956994421496 | 7.781562272391926 | | | | Show Entry |
| Garbanzol | Not Available | PHUB000400 | 400 | 272.068473486 | C15H12O5 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | 3,7,4'-Trihydroxyflavanone | | VRTGGIJPIYOHGT-MLCCFXAWSA-N | | (3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 272.256 | 6.99e-01 g/l | 1.40 | -2.59 | InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15?/m0/s1 | O[C@@H]1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1 | -4.016086728399542 | 7.688456793199346 | | | | Show Entry |
| Glabranin | Not Available | PHUB000401 | 401 | 324.136159124 | C20H20O4 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | DAWSYIQAGQMLFS-UHFFFAOYSA-N | | 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one | 324.376 | 1.69e-02 g/l | 3.59 | -4.28 | InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3 | CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1 | -4.960717006082008 | 7.697870499740829 | Liquorice | | | Show Entry |
| Eriodictyol-6-C-glucoside | Not Available | PHUB000402 | 402 | 450.116211528 | C21H22O11 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | | | FNJRUYGFVNGXTL-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one | 450.396 | 3.18e+00 g/l | -0.10 | -2.15 | InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2 | OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(CC2=O)C2=CC(O)=C(O)C=C2)C=C1O | -2.9791926269403 | 7.421984550478682 | Rooibos tea | Eriodictyol-glucuronide / Eriodictyol sulfate | | Show Entry |
| Eriodictyol-8-C-glucoside | Not Available | PHUB000403 | 403 | 450.116211528 | C21H22O11 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | | | CMVYWFJFAHQVQP-GJNDOSSTSA-N | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one | 450.396 | 3.25e+00 g/l | -0.17 | -2.14 | InChI=1S/C21H22O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-4,13-14,17-19,21-26,28-30H,5-6H2/t13?,14-,17-,18+,19-,21+/m1/s1 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C(O)=C1 | -2.979192627705511 | 7.453718913332286 | Rooibos tea | Eriodictyol-glucuronide / Eriodictyol sulfate | | Show Entry |
| Betalamic acid | Not Available | PHUB000404 | 404 | 211.048072394 | C9H9NO5 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | 4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | | YQDKULBMDMPFLH-FSRBREEPSA-N | | (2S,4E)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 211.173 | 4.72e+00 g/l | 0.53 | -1.65 | InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1 | [H]OC(=O)[C@@H]1C\C(C=C(N1[H])C(=O)O[H])=C(\[H])C([H])=O | 1.2488652865068497 | 3.688323342583959 | | | | Show Entry |
| Betanin | Not Available | PHUB000405 | 405 | 550.143488905 | C24H26N2O13 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | betanidin 5-O-beta-glucoside | | DHHFDKNIEVKVKS-FMOSSLLZSA-N | 7659-95-2 | (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 550.473 | 5.00e-01 g/l | 0.21 | -3.08 | InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1 | OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O | -3.6483953658807287 | 2.4023261997458794 | Prickly pear / Red beet Juice / Swiss chard | Betanin / 2,15,17-tridecarboxy-2,3-dehydro-neobetanin / 15-decarboxy-betanin / 2-decarboxy-betanin / 2,17-didecarboxy-betanin / 2,15,17-tridecarboxy-betanin / Betanidin | | Show Entry |
| Isobetanin | Not Available | PHUB000406 | 406 | 550.143488905 | C24H26N2O13 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | isobetanidin 5-O-beta-glucoside | | DHHFDKNIEVKVKS-RYGANQNKSA-N | 15121-53-6 | (1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 550.473 | 5.00e-01 g/l | 0.21 | -3.08 | InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1 | OC[C@H]1O[C@@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | -3.6483953658807287 | 2.4023261997458794 | Prickly pear / Swiss chard | Isobetanin / Isobetanidin | | Show Entry |
| Betanidin | Not Available | PHUB000407 | 407 | 388.090665483 | C18H16N2O8 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | XHJKHSXHWJCBLX-DGCLKSJQSA-N | 2181-76-2 | (1Z,2R)-1-{2-[(2R,4Z)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 388.332 | 5.19e-02 g/l | 0.49 | -3.93 | InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/t11-,13-/m1/s1 | OC(=O)[C@H]1C\C(=C\C=[N+]2\[C@H](CC3=C2C=C(O)C(O)=C3)C([O-])=O)C=C(N1)C(O)=O | 1.21572394932017 | 2.497539283971253 | Swiss chard | 15-decarboxy-betanin / 17-decarboxy-betanidin / 17-decarboxy-isobetanidin / 2,15,17-tridecarboxy-betanin / 2,17-didecarboxy-betanin / 2-decarboxy-betanidin / 2-decarboxy-betanin / Betanidin / 17-decarboxy-betanin | | Show Entry |
| Isobetanidin | Not Available | PHUB000408 | 408 | 389.097941936 | C18H17N2O8 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | XHJKHSXHWJCBLX-AAEUAGOBSA-O | | (1E,2S)-2-carboxy-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium | 389.339 | 4.73e-02 g/l | 0.86 | -3.95 | InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/p+1/t11-,13-/m0/s1 | [H]N1C(=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1/[C@@H](CC2=CC(O)=C(O)C=C12)C(O)=O)C(O)=O | 1.21572394932017 | 2.4975392839712525 | Swiss chard | | | Show Entry |
| Neobetanin | Not Available | PHUB000409 | 409 | 548.127838841 | C24H24N2O13 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | neobetanidin 5-O-beta-glucoside | | JGRJFJIJVQCUMW-KPIVEDDKSA-N | 71199-29-6 | 4-[(1E)-2-[(2S)-2-carboxy-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid | 548.457 | 1.14e+00 g/l | -0.15 | -2.68 | InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t14-,17+,18+,19-,20+,24?/m0/s1 | OC[C@H]1OC(OC2=C(O)C=C3N(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)[C@@H](CC3=C2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O | -3.6483953658803494 | 2.732648404738295 | | 17-decarboxy-betanidin / 15-decarboxy-neobetanin / 17-decarboxy-neobetanin / 2,15,17-tridecarboxy-2,3-dehydro-neobetanin / 2,15,17-tridecarboxy-neobetanin / 2,17-didecarboxy-neobetanin / 2-decarboxy-neobetanin / Neobetanin | | Show Entry |
| 2-decarboxy-betanin | Not Available | PHUB000410 | 410 | 507.160936118 | C23H27N2O11 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | LHFIVCHVGBRMCE-MYXJXEHFSA-O | | (1E)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium | 507.471 | 4.91e-01 g/l | -0.89 | -3.04 | InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1/t13-,17-,18-,19+,20-,23?/m1/s1 | [H]N1C(=C\C(C[C@]1([H])C(O)=O)=C(/[H])\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C(O)=O | -2.981092354907908 | 3.4646944124372534 | | | | Show Entry |
| 2-decarboxy-isobetanin | Not Available | PHUB000411 | 411 | 507.160936118 | C23H27N2O11 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | LHFIVCHVGBRMCE-IMUROLJVSA-O | | (1E)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium | 507.471 | 4.91e-01 g/l | -0.89 | -3.04 | InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1/t13-,17+,18+,19-,20+,23?/m0/s1 | [H]N1C(=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C(O)=O | -2.981092354907908 | 3.4646944124372534 | | | | Show Entry |
| 2-decarboxy-neobetanin | Not Available | PHUB000412 | 412 | 506.153659665 | C23H26N2O11 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | QEEUPPGOYYSBBM-BESWIXOSSA-N | 852290-56-3 | 4-[(1E)-2-(6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,3a,7a-tetrahydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid | 506.464 | 1.85e+00 g/l | -1.32 | -2.44 | InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5-8,11,14,17-20,23,26-30H,2,4,9H2,(H,31,32)(H,33,34)/b3-1+/t11?,14?,17-,18-,19+,20-,23?/m1/s1 | OC[C@H]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)C3C=C2O)[C@H](O)[C@@H](O)[C@@H]1O | 7.174373278736493 | 3.0088690944915584 | | | | Show Entry |
| 17-decarboxy-betanin | Not Available | PHUB000413 | 413 | 507.160936118 | C23H27N2O11 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | ODZSVTKJEOTEJA-MZZFHJFRSA-O | | (1E,2R)-2-carboxy-1-{2-[(2R,4E)-2-carboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium | 507.471 | 7.87e-01 g/l | -0.09 | -2.84 | InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-6-14(22(33)34)25(13(11)8-15(16)27)4-2-10-1-3-24-12(5-10)21(31)32/h1-4,7-8,12,14,17-20,23,26,28-30H,5-6,9H2,(H3,27,31,32,33,34)/p+1/t12-,14-,17-,18-,19+,20-,23?/m1/s1 | [H]N1C=C\C(C[C@]1([H])C(O)=O)=C(/[H])\C=[N+]1\C2=CC(O)=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2C[C@]1([H])C(O)=O | 8.116856405880073 | 0.9196688749437765 | | | | Show Entry |
| 17-decarboxy-isobetanin | Not Available | PHUB000414 | 414 | 507.160936118 | C23H27N2O11 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | ODZSVTKJEOTEJA-LQBZLAGRSA-O | | (1E,2R)-2-carboxy-1-{2-[(2S,4E)-2-carboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium | 507.471 | 7.87e-01 g/l | -0.09 | -2.84 | InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-6-14(22(33)34)25(13(11)8-15(16)27)4-2-10-1-3-24-12(5-10)21(31)32/h1-4,7-8,12,14,17-20,23,26,28-30H,5-6,9H2,(H3,27,31,32,33,34)/p+1/t12-,14+,17+,18+,19-,20+,23?/m0/s1 | [H]N1C=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1\C2=CC(O)=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2C[C@]1([H])C(O)=O | 8.116856405880073 | 0.9196688749437765 | | 17-decarboxy-isobetanin | | Show Entry |
| 17-decarboxy-neobetanin | Not Available | PHUB000415 | 415 | 504.138009601 | C23H24N2O11 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | WJEMSCKDKUZHHE-JSBLLWMQSA-N | | (2S)-1-[(1E)-2-(2-carboxypyridin-4-yl)ethenyl]-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acid | 504.448 | 1.43e+00 g/l | -0.22 | -2.55 | InChI=1S/C23H24N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-6-14(22(33)34)25(13(11)8-15(16)27)4-2-10-1-3-24-12(5-10)21(31)32/h1-5,7-8,14,17-20,23,26-30H,6,9H2,(H,31,32)(H,33,34)/b4-2+/t14-,17+,18+,19-,20+,23?/m0/s1 | [H][C@]1(CC2=C(C=C(O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)N1\C=C\C1=CC=NC(=C1)C(O)=O)C(O)=O | -2.981092354907698 | 2.9719514953526205 | | | | Show Entry |
| 15-decarboxy-betanin | Not Available | PHUB000416 | 416 | 507.160936118 | C23H27N2O11 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | TUFCRSJUUGMVTK-PULKIMFOSA-O | | (1E,2R)-2-carboxy-1-{2-[(4E)-6-carboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium | 507.471 | 7.73e-01 g/l | 0.18 | -2.85 | InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-6-14(22(33)34)25(13(11)8-15(16)27)4-2-10-1-3-24-12(5-10)21(31)32/h2,4-5,7-8,14,17-20,23,26,28-30H,1,3,6,9H2,(H3,27,31,32,33,34)/p+1/t14-,17-,18-,19+,20-,23?/m1/s1 | [H]N1CC\C(C=C1C(O)=O)=C(\[H])/C=[N+]1/C2=CC(O)=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2C[C@]1([H])C(O)=O | 1.7267817755986503 | 2.6697570829238555 | | | | Show Entry |
| 2,17-didecarboxy-betanin | Not Available | PHUB000417 | 417 | 463.171106878 | C22H27N2O9 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | XEDJMNDIFSUTPP-IASSRYRMSA-O | | (1E)-1-{2-[(2R,4E)-2-carboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium | 463.462 | 4.83e-01 g/l | -1.66 | -3.01 | InChI=1S/C22H26N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,8-9,13,17-20,22,25,27-29H,3,6-7,10H2,(H2,26,30,31)/p+1/t13-,17-,18-,19+,20-,22?/m1/s1 | [H]N1C=C\C(C[C@]1([H])C(O)=O)=C\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12 | 8.241827192470987 | 1.1987714631204307 | | | | Show Entry |
| 2,17-didecarboxy-isobetanin | Not Available | PHUB000418 | 418 | 463.171106878 | C22H27N2O9 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | XEDJMNDIFSUTPP-GMYKNNPYSA-O | | (1E)-1-{2-[(2S,4E)-2-carboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium | 463.462 | 4.83e-01 g/l | -1.66 | -3.01 | InChI=1S/C22H26N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,8-9,13,17-20,22,25,27-29H,3,6-7,10H2,(H2,26,30,31)/p+1/t13-,17+,18+,19-,20+,22?/m0/s1 | [H]N1C=C\C(C[C@@]1([H])C(O)=O)=C\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12 | 8.241827192470987 | 1.1987714631204307 | | | | Show Entry |
| 2,17-didecarboxy-neobetanin | Not Available | PHUB000419 | 419 | 462.163830425 | C22H26N2O9 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | OUFNNXJRFIGQFM-RXHCNIIASA-N | 852290-55-2 | 4-[(1E)-2-(6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,3a,7a-tetrahydro-1H-indol-1-yl)ethenyl]pyridine-2-carboxylic acid | 462.455 | 2.26e+00 g/l | -0.81 | -2.31 | InChI=1S/C22H26N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,7-9,12,14,17-20,22,25-29H,3,6,10H2,(H,30,31)/b5-2+/t12?,14?,17-,18-,19+,20-,22?/m1/s1 | OC[C@H]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC=C4)C(O)=O)C3C=C2O)[C@H](O)[C@@H](O)[C@@H]1O | 7.213232213045055 | 0.7047682477383252 | | | | Show Entry |
| 2,15,17-tridecarboxy-betanin | Not Available | PHUB000420 | 420 | 419.181277638 | C21H27N2O7 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | RFMZQOJPTYAVAR-AWGDKMGJSA-O | | (1E)-6-hydroxy-1-{2-[(4E)-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium | 419.453 | 5.45e-01 g/l | -1.57 | -2.92 | InChI=1S/C21H26N2O7/c24-11-17-18(26)19(27)20(28)21(30-17)29-16-9-13-4-8-23(14(13)10-15(16)25)7-3-12-1-5-22-6-2-12/h1,3,5,7,9-10,17-21,24-28H,2,4,6,8,11H2/p+1/t17-,18-,19+,20-,21?/m1/s1 | [H]N1CC\C(C=C1)=C(\[H])/C=[N+]1\CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12 | 8.254160831705668 | 8.940575060650726 | | | | Show Entry |
| 2,15,17-tridecarboxy-neobetanin | Not Available | PHUB000421 | 421 | 416.158351121 | C21H24N2O7 | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | BMUOFBGZOHQQKC-KVOCSKHESA-N | | (3R,4S,5S,6R)-2-({6-hydroxy-1-[(1E)-2-(pyridin-4-yl)ethenyl]-2,3-dihydro-1H-indol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | 416.43 | 3.32e+00 g/l | 0.16 | -2.10 | InChI=1S/C21H24N2O7/c24-11-17-18(26)19(27)20(28)21(30-17)29-16-9-13-4-8-23(14(13)10-15(16)25)7-3-12-1-5-22-6-2-12/h1-3,5-7,9-10,17-21,24-28H,4,8,11H2/b7-3+/t17-,18-,19+,20-,21?/m1/s1 | OC[C@H]1OC(OC2=C(O)C=C3N(CCC3=C2)\C=C\C2=CC=NC=C2)[C@H](O)[C@@H](O)[C@@H]1O | 5.168347662604483 | 10.180576677922318 | | | | Show Entry |
| Prebetanin | Not Available | PHUB000422 | 422 | 631.107580392 | C24H27N2O16S | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | betanidin 5-O-(6'-sulfate)-beta-glucoside | | OZXPZOHWSFDUDY-RYGANQNKSA-O | | | 631.54 | | | | InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/p+1/t12-,14+,17-,18-,19+,20-,24-/m1/s1 | O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@H](O)[C@H]1O | | | Red beetroot | | | Show Entry |
| Hylocerenin | Not Available | PHUB000423 | 423 | 694.185747643 | C30H34N2O17 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | betanidin 5-O-(6'-O-3''-hydroxy-3''-methyl-glutaryl)-beta-glucoside | | QKXXHWFHBPIWQB-WXZMGVIUSA-N | 403517-96-4 | (1E,2S)-5-{[(2R,3S,4R,5R,6S)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 694.599 | 2.03e-01 g/l | -0.34 | -3.57 | InChI=1S/C30H34N2O17/c1-30(46,9-21(34)35)10-22(36)47-11-20-23(37)24(38)25(39)29(49-20)48-19-7-13-6-17(28(44)45)32(16(13)8-18(19)33)3-2-12-4-14(26(40)41)31-15(5-12)27(42)43/h2-4,7-8,15,17,20,23-25,29,37-39,46H,5-6,9-11H2,1H3,(H5,33,34,35,40,41,42,43,44,45)/t15-,17-,20-,23-,24+,25-,29-,30-/m0/s1 | C[C@](O)(CC(O)=O)CC(=O)OC[C@@H]1O[C@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H](O)[C@H](O)[C@H]1O | -3.678966911796883 | 2.383383511319388 | | | | Show Entry |
| Isohylocerenin | Not Available | PHUB000424 | 424 | 694.185747643 | C30H34N2O17 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | isobetanidin 5-O-(6'-O-3''-hydroxy-3''-methyl-glutaryl)-beta-glucoside | | QKXXHWFHBPIWQB-KVYXXMNBSA-N | 403517-97-5 | (1E,2S)-5-{[(2R,3S,4R,5R,6S)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 694.599 | 2.03e-01 g/l | -0.34 | -3.57 | InChI=1S/C30H34N2O17/c1-30(46,9-21(34)35)10-22(36)47-11-20-23(37)24(38)25(39)29(49-20)48-19-7-13-6-17(28(44)45)32(16(13)8-18(19)33)3-2-12-4-14(26(40)41)31-15(5-12)27(42)43/h2-4,7-8,15,17,20,23-25,29,37-39,46H,5-6,9-11H2,1H3,(H5,33,34,35,40,41,42,43,44,45)/t15-,17+,20+,23+,24-,25+,29+,30+/m1/s1 | C[C@](O)(CC(O)=O)CC(=O)OC[C@@H]1O[C@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H](O)[C@H](O)[C@H]1O | -3.678966911796883 | 2.383383511319388 | | | | Show Entry |
| Phyllocactin | Not Available | PHUB000425 | 425 | 650.159532894 | C28H30N2O16 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | betanidin 5-O-(6'-O-malonyl)-beta-glucoside | | DCGMVLYJFORYIG-VJCXAXFISA-N | 15167-85-8 | (1E,2S)-5-{[(3R,4R,5S,6R)-6-[(4-carboxybutanoyl)oxy]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-{2-[(4Z)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 650.546 | 1.97e-01 g/l | 0.16 | -3.55 | InChI=1S/C28H30N2O16/c31-17-10-15-12(8-16(26(42)43)30(15)5-4-11-6-13(24(38)39)29-14(7-11)25(40)41)9-18(17)44-27-22(36)21(35)23(37)28(46-27)45-20(34)3-1-2-19(32)33/h4-6,9-10,14,16,21-23,27-28,35-37H,1-3,7-8H2,(H5,31,32,33,38,39,40,41,42,43)/t14?,16-,21+,22+,23-,27?,28-/m0/s1 | O[C@H]1[C@H](O)[C@@H](OC(=O)CCCC(O)=O)OC(OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H]1O | -3.958245750419876 | 2.3794438804598657 | Swiss chard | | | Show Entry |
| Isophyllocactin | Not Available | PHUB000426 | 426 | 650.159532894 | C28H30N2O16 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | isobetanidin 5-O-(6'-O-malonyl)-beta-glucoside | | DCGMVLYJFORYIG-VJCXAXFISA-N | | (1E,2S)-5-{[(3R,4R,5S,6R)-6-[(4-carboxybutanoyl)oxy]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-{2-[(4Z)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 650.546 | 1.97e-01 g/l | 0.16 | -3.55 | InChI=1S/C28H30N2O16/c31-17-10-15-12(8-16(26(42)43)30(15)5-4-11-6-13(24(38)39)29-14(7-11)25(40)41)9-18(17)44-27-22(36)21(35)23(37)28(46-27)45-20(34)3-1-2-19(32)33/h4-6,9-10,14,16,21-23,27-28,35-37H,1-3,7-8H2,(H5,31,32,33,38,39,40,41,42,43)/t14?,16-,21+,22+,23-,27?,28-/m0/s1 | O[C@H]1[C@H](O)[C@@H](OC(=O)CCCC(O)=O)OC(OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H]1O | -3.958245750419876 | 2.3794438804598657 | | | | Show Entry |
| Lampranthin II | Not Available | PHUB000427 | 427 | 726.190833023 | C34H34N2O16 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | betanidin 5-O-(6'-O-feruloyl)-beta-glucoside | | BRMDRKOAVZEJCS-WPUGSIMNSA-N | 32074-65-0 | (2S)-2-carboxy-1-{2-[(2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium | 726.644 | 4.75e-02 g/l | 1.48 | -4.22 | InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1 | COC1=C([O-])C=CC(C=CC(=O)OC[C@H]2O[C@@H](OC3=C(O)C=C4C(C[C@@H](C(O)=O)[N+]4=CC=C4C[C@H](NC(=C4)C(O)=O)C(O)=O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1 | -3.678967020475271 | 2.402326183809894 | Swiss chard | | | Show Entry |
| Isolampranthin II | Not Available | PHUB000428 | 428 | 726.190833023 | C34H34N2O16 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | isobetanidin 5-O-(6'-O-feruloyl)-beta-glucoside | | BRMDRKOAVZEJCS-YCVPHGRYSA-N | 33594-55-7 | (1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 726.644 | 5.13e-02 g/l | 1.46 | -4.18 | InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21+,26-,28-,29+,30-,34?/m1/s1 | [H]N1[C@H](C\C(C=C1C(O)=O)=C(\[H])/C=[N+]1\[C@@H](CC2=CC(OC3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C([O-])=O)C(O)=O | -3.678967020475271 | 2.402326183809894 | Swiss chard | | | Show Entry |
| Gomphrenin I | Not Available | PHUB000429 | 429 | 550.143488905 | C24H26N2O13 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | betanidin 6-O-beta-glucoside | | YUDKHXMQDKVDGU-FMOSSLLZSA-N | 17008-59-2 | (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 550.473 | 4.78e-01 g/l | 0.26 | -3.10 | InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1 | OC[C@H]1O[C@@H](OC2=CC3=C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@H](NC(=C3)C(O)=O)C(O)=O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O | -3.648395366047384 | 2.402262015921291 | Prickly pear | | | Show Entry |
| Isogomphrenin I | Not Available | PHUB000430 | 430 | 550.143488905 | C24H26N2O13 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | isobetanidin 6-O-beta-glucoside | | YUDKHXMQDKVDGU-RYGANQNKSA-N | | (1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 550.473 | 4.78e-01 g/l | 0.26 | -3.10 | InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC3=C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O | -3.648395366047384 | 2.402262015921291 | | | | Show Entry |
| 3-Methoxy-tyramine-betaxanthin | Not Available | PHUB000431 | 431 | 360.132136372 | C18H20N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | SBHOSQZNRDXQAX-WSESCXGKSA-N | | (2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 360.366 | 8.05e-02 g/l | 2.19 | -3.65 | InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7-/t14-/m0/s1 | [H][C@]1(C\C(=C/C=N\CCC2=CC(OC)=C(O)C=C2)C=C(N1)C(O)=O)C(O)=O | 11.808104465011787 | 3.8406675858868136 | Swiss chard | | | Show Entry |
| glutamine-betaxanthin | Not Available | PHUB000432 | 432 | 339.106649899 | C14H17N3O7 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Vulgaxanthin I | | PDBJJFJKNSKTSW-IRFVBRLPSA-N | 904-62-1 | (2S,4E)-4-[(2Z)-2-{[(1S)-3-carbamoyl-1-carboxypropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 339.304 | 2.58e-01 g/l | -0.32 | -3.12 | InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4-/t8-,10-/m0/s1 | NC(=O)CC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O | 8.591694046417878 | 1.647127728943454 | Prickly pear / Swiss chard | | | Show Entry |
| Glutamic acid-betaxanthin | Not Available | PHUB000433 | 433 | 340.090665483 | C14H16N2O8 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Vulgaxanthin II | | HWOAHVAPMFFSAN-PVXSWLFQSA-N | 1047-87-6 | (2S)-4-[(1E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid | 340.288 | 2.18e-01 g/l | 0.07 | -3.19 | InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,15H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b4-3+/t8-,10-/m0/s1 | OC(=O)CC[C@H](N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O)C(O)=O | 9.08304137253509 | 1.0768222473831235 | Swiss chard | | | Show Entry |
| Asparagine-betaxanthin | Not Available | PHUB000434 | 434 | 325.090999835 | C13H15N3O7 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Vulgaxanthin III | | ZVEXYBAPQJFYFJ-PXDRJJNMSA-N | | (2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 325.277 | 3.54e-01 g/l | -0.41 | -2.96 | InChI=1S/C13H15N3O7/c14-10(17)5-7(11(18)19)15-2-1-6-3-8(12(20)21)16-9(4-6)13(22)23/h1-3,7,9,16H,4-5H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,15-2?/t7-,9-/m0/s1 | [H][C@]1(C\C(=C/C=N[C@@H](CC(N)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 8.278419492874065 | 1.5685953684611578 | Swiss chard | | | Show Entry |
| Leucine-betaxanthin | Not Available | PHUB000435 | 435 | 324.132136372 | C15H20N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Vulgaxanthin IV | | ROSMOQADGQSNPU-FJDWGVDESA-N | | (2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 324.333 | 1.60e-01 g/l | 1.44 | -3.31 | InChI=1S/C15H20N2O6/c1-8(2)5-10(13(18)19)16-4-3-9-6-11(14(20)21)17-12(7-9)15(22)23/h3-4,6,8,10,12,17H,5,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-3-,16-4+/t10?,12-/m0/s1 | [H][C@]1(C\C(=C/C=N/C(CC(C)C)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 8.817877358917153 | 1.8432833737188585 | Prickly pear / Swiss chard | | | Show Entry |
| Isoleucine-betaxanthin | Not Available | PHUB000436 | 436 | 324.132136372 | C15H20N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | CPTLBLHJPWEWRB-JQJUSHLPSA-N | | (2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 324.333 | 1.69e-01 g/l | 1.43 | -3.28 | InChI=1S/C15H20N2O6/c1-3-8(2)12(15(22)23)16-5-4-9-6-10(13(18)19)17-11(7-9)14(20)21/h4-6,8,11-12,17H,3,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-4-,16-5?/t8?,11-,12?/m0/s1 | [H][C@]1(C\C(=C/C=NC(C(C)CC)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 8.738288609993642 | 1.8382133928538051 | Prickly pear / Swiss chard | | | Show Entry |
| Methionine sulfoxide-betaxanthin | Not Available | PHUB000437 | 437 | 358.083472102 | C14H18N2O7S | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Miraxanthin I | | KRWNKOCPQBHMPM-PVDTWJDUSA-N | 5296-79-7 | (2S,4E)-4-(2-{[(1S)-1-carboxy-3-methanesulfinylpropyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 358.37 | 8.37e-01 g/l | 0.16 | -2.63 | InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4?/t9-,11-,24?/m0/s1 | [H][C@]1(C\C(=C/C=N[C@@H](CCS(C)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 8.421228869450063 | 1.4906699877011316 | | | | Show Entry |
| Methionine-betaxanthin | Not Available | PHUB000438 | 438 | 342.088557482 | C14H18N2O6S | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | OOEBWEUZBRBRQY-AIJRUOFWSA-N | | (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 342.37 | 1.41e-01 g/l | 0.74 | -3.39 | InChI=1S/C14H18N2O6S/c1-23-5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4-/t9-,11-/m0/s1 | [H][C@]1(C\C(=C/C=N\[C@@H](CCSC)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 8.70823047353023 | 1.7636115798358285 | | | | Show Entry |
| Aspartic acid-betaxanthin | Not Available | PHUB000439 | 439 | 326.075015419 | C13H14N2O8 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Miraxanthin II | | YHGOPYILBIAFGW-UIBMYNJFSA-N | 5375-63-3 | (2S,4E)-4-(2-{[(1S)-1,2-dicarboxyethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 326.261 | 2.56e-01 g/l | 0.38 | -3.11 | InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,14-2?/t7-,9-/m0/s1 | [H][C@]1(C\C(=C/C=N[C@@H](CC(O)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 8.533344274268947 | 1.4632858317448012 | | | | Show Entry |
| Tyramine-betaxanthin | Not Available | PHUB000440 | 440 | 330.121571688 | C17H18N2O5 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Miraxanthin III | | LWXJBFFPVPUUSL-JEUDWDASSA-N | 5589-85-5 | (4E)-4-[(2Z)-2-{[2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 330.34 | 9.78e-02 g/l | 2.17 | -3.53 | InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8- | OC(=O)C1C\C(=C/C=N\CCC2=CC=C(O)C=C2)C=C(N1)C(O)=O | 11.98524794108094 | 3.8453518439002035 | Swiss chard | | | Show Entry |
| Dopamine-betaxanthin | Not Available | PHUB000441 | 441 | 346.116486308 | C17H18N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Miraxanthin V; miraxanthin-V | | PDKFHZWVCCZUIF-YJHWCPSBSA-N | 5375-64-4 | (4E)-4-[(2Z)-2-{[2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 346.339 | 7.64e-02 g/l | 2.22 | -3.66 | InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6- | OC(=O)C1C\C(=C/C=N\CCC2=CC=C(O)C(O)=C2)C=C(N1)C(O)=O | 11.706908236363846 | 3.839038610201701 | Swiss chard | | | Show Entry |
| Histidine-betaxanthin | Not Available | PHUB000442 | 442 | 348.106984251 | C15H16N4O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Muscaaurin VII | | BSRYRWSRAZYVFS-MISNAGCKSA-N | 81943-08-0 | (2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(1H-imidazol-4-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 348.315 | 1.30e-01 g/l | 0.61 | -3.43 | InChI=1S/C15H16N4O6/c20-13(21)10(5-9-6-16-7-18-9)17-2-1-8-3-11(14(22)23)19-12(4-8)15(24)25/h1-3,6-7,10,12,19H,4-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)/b8-1-,17-2-/t10?,12-/m0/s1 | [H][C@]1(C\C(=C/C=N\C(CC2=CNC=N2)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 8.814732954932913 | 1.5255074256837484 | Prickly pear / Swiss chard | | | Show Entry |
| tyrosine-betaxanthin | Not Available | PHUB000443 | 443 | 374.111400928 | C18H18N2O7 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Portulacaxanthin II | | XZCZKQZHJKYDQW-RFMXEPQUSA-N | | (2S)-4-[(1E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid | 374.349 | 7.83e-02 g/l | 1.55 | -3.68 | InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b6-5+/t13-,15-/m0/s1 | OC(=O)[C@H](CC1=CC=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O | 8.844079790648655 | 1.1149799475698086 | Swiss chard | | | Show Entry |
| Glycine-betaxanthin | Not Available | PHUB000444 | 444 | 268.069536114 | C11H12N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Portulacaxanthin III | | ZZZQMKRQWYRKFG-HVXFQPPXSA-N | 135545-99-2 | (2S,4E)-4-[(2Z)-2-[(carboxymethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 268.225 | 4.01e-01 g/l | 0.44 | -2.83 | InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1-,12-2-/t8-/m0/s1 | OC(=O)C\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O | 9.039695718828272 | 1.5686698158662302 | Swiss chard | | | Show Entry |
| γ-Aminobutyric acid-betaxanthin | Not Available | PHUB000445 | 445 | 296.100836243 | C13H16N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | ICGRVJRPJJYWPZ-FDLAANOMSA-N | | (2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 296.279 | 2.60e-01 g/l | 0.78 | -3.06 | InChI=1S/C13H16N2O6/c16-11(17)2-1-4-14-5-3-8-6-9(12(18)19)15-10(7-8)13(20)21/h3,5-6,10,15H,1-2,4,7H2,(H,16,17)(H,18,19)(H,20,21)/b8-3-,14-5-/t10-/m0/s1 | OC(=O)CCC\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O | 10.344699412982047 | 3.6902941452743003 | Prickly pear / Swiss chard | | | Show Entry |
| Histamine-betaxanthin | Not Available | PHUB000446 | 446 | 304.117155011 | C14H16N4O4 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | NKVDSHYVFXEPFV-MSLONMJQSA-N | | (2S,4E)-4-[(2Z)-2-{[2-(1H-imidazol-5-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 304.306 | 2.00e-01 g/l | 0.74 | -3.18 | InChI=1S/C14H16N4O4/c19-13(20)11-5-9(6-12(18-11)14(21)22)1-3-15-4-2-10-7-16-8-17-10/h1,3,5,7-8,12,18H,2,4,6H2,(H,16,17)(H,19,20)(H,21,22)/b9-1-,15-3-/t12-/m0/s1 | [H][C@]1(C\C(=C/C=N\CCC2=CN=CN2)C=C(N1)C(O)=O)C(O)=O | 10.08657686148544 | 3.8475489631925996 | Swiss chard | | | Show Entry |
| Proline-betaxanthin | Not Available | PHUB000447 | 447 | 308.100836243 | C14H16N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Indicaxanthin | | RJIIQBYZGJSODH-QWRGUYRKSA-N | 2181-75-1 | (2S)-2-carboxy-1-{2-[(2S)-2-carboxy-6-carboxylato-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium | 308.29 | 1.17e-01 g/l | 0.00 | -3.49 | InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1 | OC(=O)[C@@H]1CCC[N+]1=CC=C1C[C@H](NC(=C1)C([O-])=O)C(O)=O | 1.2676219574005207 | 3.0557610656876015 | Prickly pear / Swiss chard | Proline-betaxanthin | | Show Entry |
| Phenylalanine-betaxanthin | Not Available | PHUB000448 | 448 | 358.116486308 | C18H18N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | HAMXRPQAHZQQOG-KBBYHXIASA-N | | (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-phenylethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 358.35 | 4.39e-02 g/l | 1.82 | -3.91 | InChI=1S/C18H18N2O6/c21-16(22)13(8-11-4-2-1-3-5-11)19-7-6-12-9-14(17(23)24)20-15(10-12)18(25)26/h1-7,9,13,15,20H,8,10H2,(H,21,22)(H,23,24)(H,25,26)/b12-6-,19-7-/t13-,15-/m0/s1 | [H][C@]1(C\C(=C/C=N\[C@@H](CC2=CC=CC=C2)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 8.624591893869495 | 1.8123627226118437 | Prickly pear / Swiss chard | | | Show Entry |
| Serine-betaxantin | Not Available | PHUB000449 | 449 | 298.080100799 | C12H14N2O7 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | FPSPMXPRFYBHKR-UQXOTDKOSA-N | | (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-hydroxyethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 298.251 | 5.71e-01 g/l | -0.20 | -2.72 | InChI=1S/C12H14N2O7/c15-5-9(12(20)21)13-2-1-6-3-7(10(16)17)14-8(4-6)11(18)19/h1-3,8-9,14-15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)/b6-1-,13-2-/t8-,9-/m0/s1 | OC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O | 7.763436206816464 | 1.5129385509061863 | Swiss chard | | | Show Entry |
| Valine-betaxanthin | Not Available | PHUB000450 | 450 | 310.116486308 | C14H18N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | OFCWWHRZBKKYLH-NUYXRTHPSA-N | | (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-methylpropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 310.306 | 2.04e-01 g/l | 1.20 | -3.18 | InChI=1S/C14H18N2O6/c1-7(2)11(14(21)22)15-4-3-8-5-9(12(17)18)16-10(6-8)13(19)20/h3-5,7,10-11,16H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-3-,15-4-/t10-,11-/m0/s1 | CC(C)[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O | 8.695291790775975 | 1.7716651058866018 | Prickly pear / Swiss chard | | | Show Entry |
| Arginine-betaxanthin | Not Available | PHUB000451 | 451 | 367.149183416 | C15H21N5O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | YAQNIUGMDIKWBA-GOEHPVLMSA-N | | (2S,4E)-4-[(2Z)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 367.362 | 1.20e-01 g/l | -0.37 | -3.49 | InChI=1S/C15H21N5O6/c16-15(17)19-4-1-2-9(12(21)22)18-5-3-8-6-10(13(23)24)20-11(7-8)14(25)26/h3,5-6,9,11,20H,1-2,4,7H2,(H,21,22)(H,23,24)(H,25,26)(H4,16,17,19)/b8-3-,18-5-/t9-,11-/m0/s1 | [H][C@]1(C\C(=C/C=N\[C@@H](CCCNC(N)=N)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 12.163512747309106 | 1.4057599264666296 | Ulluco | | | Show Entry |
| Lysine-betaxanthin | Not Available | PHUB000452 | 452 | 339.143035408 | C15H21N3O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | PXXNEQRBAYASTO-GTFOEFGDSA-N | | (2S,4E)-4-[(2Z)-2-[(5-amino-1-carboxypentyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 339.348 | 1.56e-01 g/l | -2.08 | -3.34 | InChI=1S/C15H21N3O6/c16-5-2-1-3-10(13(19)20)17-6-4-9-7-11(14(21)22)18-12(8-9)15(23)24/h4,6-7,10,12,18H,1-3,5,8,16H2,(H,19,20)(H,21,22)(H,23,24)/b9-4-,17-6-/t10?,12-/m0/s1 | [H][C@]1(C\C(=C/C=N\C(CCCCN)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 10.2234728545405 | 1.5709167659923273 | | | | Show Entry |
| Threonine-betaxanthin | Not Available | PHUB000453 | 453 | 312.095750863 | C13H16N2O7 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | QRPJLYZEYIAPNC-OUMWIEETSA-N | | (2S,4E)-4-[(2Z)-2-[(1-carboxy-2-hydroxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 312.278 | 4.44e-01 g/l | 0.30 | -2.85 | InChI=1S/C13H16N2O7/c1-6(16)10(13(21)22)14-3-2-7-4-8(11(17)18)15-9(5-7)12(19)20/h2-4,6,9-10,15-16H,5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b7-2-,14-3-/t6?,9-,10?/m0/s1 | [H][C@]1(C\C(=C/C=N\C(C(C)O)C(O)=O)C=C(N1)C(O)=O)C(O)=O | 7.738497324312042 | 1.588439160224744 | | | | Show Entry |
| Tryptophan-betaxanthin | Not Available | PHUB000454 | 454 | 397.127385344 | C20H19N3O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | ARKIQAJOXYYWTM-ALIJTWQQSA-N | | (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 397.387 | 2.16e-02 g/l | 2.25 | -4.26 | InChI=1S/C20H19N3O6/c24-18(25)15(9-12-10-22-14-4-2-1-3-13(12)14)21-6-5-11-7-16(19(26)27)23-17(8-11)20(28)29/h1-7,10,15,17,22-23H,8-9H2,(H,24,25)(H,26,27)(H,28,29)/b11-5-,21-6-/t15-,17-/m0/s1 | OC(=O)[C@H](CC1=CNC2=CC=CC=C12)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O | 8.691723934680457 | 1.9130260870974072 | Swiss chard | | | Show Entry |
| Ethanolamine-betaxanthin | Not Available | PHUB000455 | 455 | 254.090271559 | C11H14N2O5 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | NNZFPQMVIVEAPP-TUKBYBJDSA-N | | (2S,4E)-4-[(2E)-2-[(2-hydroxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 254.242 | 5.86e-01 g/l | 0.09 | -2.64 | InChI=1S/C11H14N2O5/c14-4-3-12-2-1-7-5-8(10(15)16)13-9(6-7)11(17)18/h1-2,5,9,13-14H,3-4,6H2,(H,15,16)(H,17,18)/b7-1-,12-2+/t9-/m0/s1 | [H][C@]1(C\C(=C/C=N/CCO)C=C(N1)C(O)=O)C(O)=O | 9.541927161324207 | 3.7032211031752826 | | | | Show Entry |
| 5-Hydroxynorvaline-betaxanthin | Not Available | PHUB000456 | 456 | 326.111400928 | C14H18N2O7 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Humilixanthin | | RVPIQBBRHBAQKG-CFJJVPNFSA-N | | (2R,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-4-hydroxybutyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 326.305 | 2.85e-01 g/l | 0.34 | -3.06 | InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3-,15-4-/t9-,11+/m0/s1 | OCCC[C@H](\N=C/C=C1\C[C@@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O | 8.670476100375264 | 1.6970416578804552 | Common beetroot | | | Show Entry |
| Phytoene | Not Available | PHUB000457 | 457 | 544.500802061 | C40H64 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | Phytoene (15-Z-) | | YVLPJIGOMTXXLP-BHLJUDRVSA-N | | (6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene | 544.952 | 3.17e-04 g/l | 9.60 | -6.23 | InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C | | | Apricot / Bell pepper (Capsicum annuum, mild varieties) / Carrot / Grapefruit / Orange juice / Sweet orange / Tomato / Watermelon | | | Show Entry |
| Phytofluene | Not Available | PHUB000458 | 458 | 542.485151996 | C40H62 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | OVSVTCFNLSGAMM-DGFSHVNOSA-N | | (6E,10E,12E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene | 542.936 | 3.55e-04 g/l | 9.56 | -6.19 | InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C | | | Apricot / Carrot / Grapefruit / Orange juice / Tomato / tomato sauce | | | Show Entry |
| Neurosporene | Not Available | PHUB000459 | 459 | 538.453851868 | C40H58 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | ATCICVFRSJQYDV-XILUKMICSA-N | | (6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene | 538.904 | 3.66e-04 g/l | 9.28 | -6.17 | InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ | CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C | | | | | | Show Entry |
| Lycopene (tetra-cis) | Not Available | PHUB000460 | 460 | 536.438201803 | C40H56 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | Prolycopene | | OAIJSZIZWZSQBC-BYUNHUQQSA-N | | (6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,24Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene | 536.888 | 3.97e-04 g/l | 9.16 | -6.13 | InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- | CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C | | | | | | Show Entry |
| Anhydrolutein I | Not Available | PHUB000461 | 461 | 550.417466359 | C40H54O | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | UIUSQYGQZRBKCC-AJGOZXJMSA-N | | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol | 550.871 | 5.77e-04 g/l | 8.96 | -5.98 | InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-26,36-37,41H,5,27-29H2,1-4,6-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37-/m1/s1 | C\C(\C=C\C=C(/C)\C=C\[C@@H]1C(=C)C=CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C | -1.089784856860705 | 18.907213404525137 | | | | Show Entry |
| Zeaxanthin (meso) | Not Available | PHUB000462 | 462 | 568.428031043 | C40H56O2 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | JKQXZKUSFCKOGQ-YOPUJPICSA-N | | (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol | 568.886 | 6.49e-04 g/l | 8.30 | -5.94 | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+ | C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C | -0.7887548611967237 | 18.907213404525137 | | | | Show Entry |
| Zeinoxanthin | Not Available | PHUB000463 | 463 | 552.433116423 | C40H56O | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | NBZANZVJRKXVBH-SZVYCNKZSA-N | | (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol | 552.887 | 5.35e-04 g/l | 9.19 | -6.01 | InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37?/m1/s1 | C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C | -1.089784856860705 | 18.907213404525137 | | | | Show Entry |
| carotenal (beta-apo-8') | Not Available | PHUB000464 | 464 | 416.307915908 | C30H40O | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | E160e | | DFMMVLFMMAQXHZ-DOKBYWHISA-N | | (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal | 416.649 | 8.33e-04 g/l | 7.97 | -5.70 | InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ | C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C | -4.168847587359038 | | | | | Show Entry |
| Bixin | Not Available | PHUB000465 | 465 | 394.214409446 | C25H30O4 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | RAFGELQLHMBRHD-SLEZCNMESA-N | | (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid | 394.511 | 1.44e-03 g/l | 6.00 | -5.44 | InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15- | COC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)=O | -6.799704490921008 | 4.766566942743599 | | | | Show Entry |
| Norbixin | Not Available | PHUB000466 | 466 | 380.198759382 | C24H28O4 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | ZVKOASAVGLETCT-LRRSNBNMSA-N | | (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid | 380.484 | 2.09e-03 g/l | 5.52 | -5.26 | InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13-,22-14+ | C/C(/C=C/C=C(/C)\C=C\C(O)=O)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)=O | | 4.465536947078439 | | | | Show Entry |
| Carotene-delta | Not Available | PHUB000467 | 467 | 536.438201803 | C40H56 | Terpenoids | Carotenoids | Not Available | Not Available | Not Available | Not Available | | | WGIYGODPCLMGQH-GOXCNPTKSA-N | | (6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethylcyclohex-1-ene | 536.888 | 3.39e-04 g/l | 9.50 | -6.20 | InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1 | CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C | | | | | | Show Entry |
| Avenasterol (delta5-) | Not Available | PHUB000468 | 468 | 412.370516166 | C29H48O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | 29-Isofucosterol; Isofucosterol | | OSELKOCHBMDKEJ-APCSMPPYSA-N | | (7S,9aR,11aR)-9a,11a-dimethyl-1-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 412.702 | 7.48e-05 g/l | 7.60 | -6.74 | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 | C\C=C(\CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C | -1.397243770292629 | 18.20428950550382 | Almond / Apricot / Brazil nut / Cashew nut / Chocolate / Common hazelnut / Common walnut / Common wheat / Flaxseed / Macadamia nut / Oat / Peanut / Pecan nut / Pine nut / Pistachio / Poppy / Sesame / Sunflower | | | Show Entry |
| Avenasterol (delta7-) | Not Available | PHUB000469 | 469 | 412.370516166 | C29H48O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | | | MCWVPSBQQXUCTB-PNOHOJSCSA-N | | (5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 412.702 | 9.25e-05 g/l | 7.62 | -6.65 | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25?,26?,27?,28+,29-/m1/s1 | [H][C@@]12CC=C3C4CCC([C@H](C)CC\C(=C\C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 | -1.3283583703607977 | 18.361777845540015 | Peanut butter | | | Show Entry |
| Brassicasterol | Not Available | PHUB000470 | 470 | 398.354866101 | C28H46O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | | | OILXMJHPFNGGTO-VFZJMRPLSA-N | | (7S,9aR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 398.675 | 3.47e-05 g/l | 6.48 | -7.06 | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23?,24?,25?,26?,27-,28+/m0/s1 | CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C | -1.397243770292629 | 18.20428950550382 | Alfalfa / Apple / Broccoli / Brussel sprouts / Cauliflower / Common beetroot / Dill / European plum / Parsley / Pepper / Rapeseed / Spinach / Vaccinium (Blueberry, Cranberry, Huckleberry) | | | Show Entry |
| Campestanol | Not Available | PHUB000471 | 471 | 402.38616623 | C28H50O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | | | ARYTXMNEANMLMU-MATPTPAVSA-N | | (7S,9aS,11aR)-1-[(2R,5R)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol | 402.707 | 1.31e-05 g/l | 6.86 | -7.49 | InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m1/s1 | CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C | -1.3569562491413656 | 18.296396321121705 | Almond / Brazil nut / Broccoli / Cashew nut / Chocolate / Common hazelnut / Common mushroom / Common walnut / Common wheat / Flaxseed / Kale / Leek / Macadamia nut / Peanut / Pecan nut / Pine nut / Pistachio / Poppy / Sesame / Sunflower / Tomato | | | Show Entry |
| Campesterol | Not Available | PHUB000472 | 472 | 400.370516166 | C28H48O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | (24R)ergost-5-en-3β-ol; campest-5-en-3β-ol; Campesterin | | SGNBVLSWZMBQTH-PODYLUTMSA-N | 474-62-4 | (1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R,5R)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 400.691 | 2.19e-05 g/l | 6.81 | -7.26 | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C | -1.397243770292629 | 18.20428950550382 | Alfalfa / Almond / Apple / Apricot / Avocado / Banana / Barley / Blackcurrant / Brazil nut / Broccoli / Brussel sprouts / Carrot / Cashew nut / Cauliflower / Chocolate / Common bean / Common beetroot / Common cabbage / Common hazelnut / Common pea / Common walnut / Common wheat / Corn / Dill / European plum / Flaxseed / Grape / Kiwi / Leek / Lettuce / Macadamia nut / Oat / Onion / Orange juice / Parsley / Passion fruit / Peanut / Pecan nut / Pepper / Pine nut / Pistachio / Poppy / Potato / Rapeseed / Redcurrant / Rye / Sesame / Soy bean / Spinach / Strawberry / Sunflower / Swede (Rutabaga) / Sweet orange / Tomato / Vaccinium (Blueberry, Cranberry, Huckleberry) | | | Show Entry |
| Clerosterol | Not Available | PHUB000473 | 473 | 412.370516166 | C29H48O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | Stigmastadienol | | GHGKPLPBPGYSOO-VFEVHFPZSA-N | | (9aR,11aR)-1-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 412.702 | 1.35e-04 g/l | 7.56 | -6.49 | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23?,24?,25?,26?,27?,28+,29-/m1/s1 | CC[C@@H](CC[C@@H](C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C)C(C)=C | -1.397243770292629 | 18.20428950550382 | Olive oil / Peanut | | | Show Entry |
| Cycloartenol | Not Available | PHUB000474 | 474 | 426.38616623 | C30H50O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | | | ONQRKEUAIJMULO-XZVQXXDYSA-N | 469-38-5 | | 426.729 | | | | InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22?,23-,24?,25-,27+,28-,29+,30-/m0/s1 | [H][C@@]1(CC[C@@]2(C)C3CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CCC=C(C)C | | | Flaxseed / Peanut / Rice | | | Show Entry |
| Dihydrobrassicasterol | Not Available | PHUB000475 | 475 | 400.370516166 | C28H48O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | Epicampesterol | | SGNBVLSWZMBQTH-ROPKYXIZSA-N | | (9aR,11aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 400.691 | 2.19e-05 g/l | 6.81 | -7.26 | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22?,23?,24?,25?,26?,27-,28+/m0/s1 | CC(C)[C@@H](C)CC[C@@H](C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C | -1.397243770292629 | 18.20428950550382 | Soy bean | | | Show Entry |
| Ergosterol | Not Available | PHUB000476 | 476 | 396.339216037 | C28H44O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | Ergosterin; Provitamin D2 | | DNVPQKQSNYMLRS-KQYMERMZSA-N | | (7S,9aR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 396.659 | 1.56e-04 g/l | 7.39 | -6.41 | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1 | CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C | -1.3681497086596925 | 18.270805421445605 | Common mushroom | | | Show Entry |
| Fucosterol | Not Available | PHUB000477 | 477 | 412.370516166 | C29H48O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | Fucosterin | | OSELKOCHBMDKEJ-APCSMPPYSA-N | | (7S,9aR,11aR)-9a,11a-dimethyl-1-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 412.702 | 7.48e-05 g/l | 7.60 | -6.74 | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 | C\C=C(\CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C | -1.397243770292629 | 18.20428950550382 | Coconut | | | Show Entry |
| Sitostanol-beta | Not Available | PHUB000478 | 478 | 416.401816294 | C29H52O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | Dihydrositosterol; Fucostanol; Stigmastanol | | LGJMUZUPVCAVPU-REUBFNFGSA-N | | (7S,9aS,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol | 416.734 | 1.14e-05 g/l | 7.23 | -7.56 | InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24?,25?,26?,27?,28+,29-/m1/s1 | CC[C@H](CC[C@@H](C)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C | -1.3569562491413656 | 18.296396321121705 | Almond / Brazil nut / Broccoli / Brussel sprouts / Cashew nut / Cauliflower / Celeriac / Chocolate / Common hazelnut / Common walnut / Common wheat / Flaxseed / Peanut / Pecan nut / Pine nut / Pistachio / Poppy / Sunflower / Tomato | | | Show Entry |
| Sitosterol-beta | Sitosterol | PHUB000479 | 479 | 414.38616623 | C29H50O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | (-)-β-Sitosterol; (24R)-Ethylcholest-5-en-3beta-ol; (24R)-Stigmast-5-en-3beta-ol; 22,23-Dihydrostigmasterol; 24α-Ethylcholesterol; Azuprostat; Cupreol; Nimbosterol; Sitosterin; Triastonal; α-Dihydrofucosterol; β-Sitosterin | | KZJWDPNRJALLNS-UIKPJUSWSA-N | 83-46-5 | (7S,9aR,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 414.718 | 1.84e-05 g/l | 7.27 | -7.35 | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24?,25?,26?,27?,28+,29-/m1/s1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C | -1.397243770292629 | 18.20428950550382 | Alfalfa / Almond / Apple / Apricot / Avocado / Banana / Barley / Blackcurrant / Brazil nut / Broccoli / Brussel sprouts / Carrot / Cashew nut / Cauliflower / Celeriac / Chocolate / Cinnamon / Coffee / Common bean / Common beetroot / Common cabbage / Common hazelnut / Common pea / Common walnut / Common wheat / Corn / Cucumber / Dill / European plum / Fig / Flaxseed / Grape / Grapefruit / Kale / Kiwi / Leek / Lemon / Lettuce / Macadamia nut / Oat / Olive, green / Onion / Orange juice / Parsley / Parsnip / Passion fruit / Peach / Peanut / Pear / Pecan nut / Pepper / Pine nut / Pineapple / Pistachio / Poppy / Potato / Redcurrant / Rye / Spinach / Strawberry / Sunflower / Sweet orange / Tomato / Vaccinium (Blueberry, Cranberry, Huckleberry) | | | Show Entry |
| Spinasterol-alpha | Not Available | PHUB000480 | 480 | 412.370516166 | C29H48O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | Bessisterol; Chondrillasterol; Spinasterin-alpha | | JZVFJDZBLUFKCA-JWSROWKMSA-N | | (5aS,7S,9aS,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 412.702 | 3.40e-05 g/l | 7.46 | -7.08 | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25?,26?,27?,28+,29-/m1/s1 | [H][C@@]12CC=C3C4CCC([C@H](C)\C=C\[C@@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 | -1.3283583703607977 | 18.361777845540015 | Alfalfa / Peanut butter / Spinach | | | Show Entry |
| Stigmasterol | Not Available | PHUB000481 | 481 | 412.370516166 | C29H48O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | Stigmasterin | | HCXVJBMSMIARIN-IAARLTICSA-N | | (7S,9aR,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 412.702 | 2.73e-05 g/l | 6.95 | -7.18 | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24?,25?,26?,27?,28+,29-/m1/s1 | CC[C@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C | -1.397243770292629 | 18.20428950550382 | Alfalfa / Almond / Apple / Apricot / Avocado / Banana / Barley / Blackcurrant / Brazil nut / Broccoli / Brussel sprouts / Carrot / Cashew nut / Cauliflower / Celeriac / Chocolate / Coffee / Common bean / Common beetroot / Common cabbage / Common hazelnut / Common pea / Common walnut / Common wheat / Corn / Dill / European plum / Flaxseed / Grape / Kiwi / Lettuce / Onion / Orange juice / Parsley / Peanut / Pecan nut / Pepper / Pine nut / Pistachio / Poppy / Potato / Redcurrant / Roasted coffee / Soy bean / Spinach / Sunflower / Sweet orange / Tomato | | | Show Entry |
| Citrostadienol | Not Available | PHUB000482 | 482 | 426.38616623 | C30H50O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | | | LPZCCMIISIBREI-VMZJTLAQSA-N | | (5aS,6S,7S,9aS,11aR)-6,9a,11a-trimethyl-1-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 426.729 | 7.56e-05 g/l | 7.85 | -6.75 | InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24?,25+,26?,27?,28+,29-,30+/m1/s1 | [H][C@@]12CC=C3C4CCC([C@H](C)CC\C(=C\C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C | -1.0677290518229814 | 18.957638198850066 | | | | Show Entry |
| Cyanidin | Not Available | PHUB000483 | 483 | 287.055014494 | C15H11O6 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | VEVZSMAEJFVWIL-UHFFFAOYSA-O | | 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium | 287.246 | 4.89e-02 g/l | 2.41 | -3.82 | InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 | OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1 | -5.871469355134586 | 6.009911357059808 | Acerola / Apple / Bilberry | 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxyphenyl)beta-D-glucuronic acid / Cyanidin-diglucuronide / Cyanidin-3-glucoside-disulfate / Cyanidin glucuronide / Methylcyanidin glucuronide / Cyanidin / Cyanidin-3-glucoside-sulfate | | Show Entry |
| Cyanidin 3,5-O-diglucoside | Not Available | PHUB000498 | 498 | 611.160661338 | C27H31O16 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | Cyanidin 3-O-glucoside-5-O-glucoside; Cyanin | | RDFLLVCQYHQOBU-PKICTZKZSA-O | 20905-74-2 | 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 611.528 | 1.34e+00 g/l | -0.18 | -2.68 | InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18+,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -3.648395411034516 | 6.648193800752229 | Elderberry / Pomegranate juice | Peonidin 3-glucoside / Cyanidin 3,5-O-diglucoside | | Show Entry |
| Cyanidin 3-O-arabinoside | Not Available | PHUB000499 | 499 | 419.097273232 | C20H19O10 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)chromenylium- | | KUCVMQMKRICXJC-FEUVXWNVSA-O | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 419.361 | 4.56e-01 g/l | 1.37 | -3.00 | InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20+/m0/s1 | O[C@H]1CO[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O | -3.5265985690834403 | 6.388332879836749 | American cranberry / Cranberry / Cranberry juice | Cyanidin 3-O-arabinoside | | Show Entry |
| Cyanidin 3-O-diglucoside | Not Available | PHUB000500 | 500 | 611.160661338 | C27H31O16 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | SXYMMDGPXYVCER-YWXHFWPTSA-O | | 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 611.528 | 1.91e+00 g/l | 0.09 | -2.53 | InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m0/s1 | OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O | -3.64869226480195 | 6.388326655813534 | | | | Show Entry |
| Cyanidin 3-O-diglucoside-5-O-glucoside | Not Available | PHUB000501 | 501 | 773.21348476 | C33H41O21 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | LOXRHOFBKUTJEZ-KVGMNMRRSA-O | | 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 773.669 | 5.81e+00 g/l | -0.63 | -2.14 | InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27-,28+,30+,31-,32-,33+/m1/s1 | OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O | -3.6786228441183995 | 6.648190543120489 | | | | Show Entry |
| Cyanidin 3-O-galactoside | Not Available | PHUB000502 | 502 | 449.107837916 | C21H21O11 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | RKWHWFONKJEUEF-KKKDIUQISA-O | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 449.387 | 6.04e-01 g/l | 0.98 | -2.90 | InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m0/s1 | OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O | -2.9810923799280262 | 6.388329617449456 | American cranberry / Apple / Cranberry juice / Strawberry | | | Show Entry |
| Cyanidin 3-O-glucoside | Not Available | PHUB000503 | 503 | 449.107837916 | C21H21O11 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl β-D-glucopyranoside; Cyanidin 3-glucoside; cyanidin 3-O-β-D-glucoside; Kuromanin | | RKWHWFONKJEUEF-UNJWAJPSSA-O | 7084-24-4 | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 449.387 | 6.04e-01 g/l | 0.98 | -2.90 | InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m0/s1 | OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O | -2.9810923799280262 | 6.388329617449456 | Blackberry / Blackcurrant / Elderberry / European plum / Lettuce / Olive, black / Peach / Pomegranate juice / Red raspberry / Strawberry / Sweet cherry | 2-Hydroxy-4-methoxybenzoic acid / 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid / Protocatechualdehyde / 3',4'-Dihydroxyphenylacetic acid / 3-Hydroxybenzoic acid / 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxyphenyl)beta-D-glucuronic acid / p-Hydroxybenzaldehyde / p-Hydroxybenzoic acid / 4'-Hydroxyphenylacetic acid / 4-Methoxybenzaldehyde / Caffeic acid / Cyanidin 3-glucoside glucuronide / Cyanidin glucuronide / Ferulic acid / Hippuric acid / Isopeonidin 3-glucoside / Isopeonidin glucuronide / Isovanillic acid / Isovanillic acid-3-O-glucuronide / Isovanillic acid-3-O-sulfate / Methyl-3,4-dihydroxybenzoate / Methylcyanidin 3-glucoside-glucuronide / Methylcyanidin glucuronide / Methylvanillate / Peonidin 3-glucoside / Peonidin 3-glucoside glucuronide / Peonidin glucuronide / Phloroglucinaldehyde / Protocatechuic acid / Protocatechuic acid-3-O-glucuronide / Protocatechuic acid-3-O-sulfate / Protocatechuic acid-4-O-glucuronide / Protocatechuic acid-4-O-sulfate / Vanillic acid / Vanillic acid 4-O-glucuronide / Vanillic acid-4-O-sulfate / Cyanidin 3-O-glucoside | | Show Entry |
| Cyanidin 3-O-rutinoside | Not Available | PHUB000504 | 504 | 595.165746718 | C27H31O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyran; Cyanidin 3-O-rhamnosylglucoside; Cyanidin 3-rhamnoglucoside | | USNPULRDBDVJAO-NNWGXVDZSA-O | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 595.529 | 8.95e-01 g/l | 0.66 | -2.85 | InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9?,18?,19-,20+,21-,22?,23?,24?,26+,27+/m1/s1 | CC1O[C@H](OCC2O[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(O)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1O | -3.676496932449043 | 6.3883291566430795 | Blackberry / Blackcurrant / European plum / Olive, black / Peach / Redcurrant / Strawberry / Sweet cherry | Isopeonidin 3-rutinoside / Peonidin 3-rutinoside / Cyanidin 3-O-rutinoside | | Show Entry |
| Pelargonidin | Not Available | PHUB000505 | 505 | 271.060099874 | C15H11O5 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | XVFMGWDSJLBXDZ-UHFFFAOYSA-O | | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | 271.247 | 3.10e-02 g/l | 2.94 | -4.00 | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1 | OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O | -5.5801848584759615 | 6.0316862465563394 | Acerola / Strawberry | 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxyphenyl)beta-D-glucuronic acid / Pelargonidin glucuronide / Pelargonidin sulfate / Pelargonidin | | Show Entry |
| Pelargonidin 3-O-glucoside | Not Available | PHUB000506 | 506 | 433.112923296 | C21H21O10 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride; 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride; 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium; 3,4',5,7-Tetrahydroxyflavylium(1+); 3-O-β-D-Glucopyranoside; callistephin; Pelargonidin 3-glucoside; pelargonidin 3-O-β-D-glucoside; Pelargonidin-3-glucopyranoside | | ABVCUBUIXWJYSE-UNJWAJPSSA-O | 18466-51-8 | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 433.388 | 4.61e-01 g/l | 1.13 | -3.01 | InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m0/s1 | OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O | -2.9810923799280262 | 6.396818378835825 | Strawberry | 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxyphenyl)beta-D-glucuronic acid / Pelargonidin glucuronide / Pelargonidin sulfate / Pelargonidin 3-O-glucoside | | Show Entry |
| 1,2,2'-Triferuloylgentiobiose | Not Available | PHUB000507 | 507 | 870.258243881 | C42H46O20 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | KHUQBGCNTVZZRF-ZOWBABNGSA-N | | 6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 870.81 | 4.53e-02 g/l | 2.76 | -4.28 | InChI=1S/C42H46O20/c1-54-27-16-21(4-10-24(27)44)7-13-32(47)60-39-37(52)35(50)30(19-43)58-41(39)57-20-31-36(51)38(53)40(61-33(48)14-8-22-5-11-25(45)28(17-22)55-2)42(59-31)62-34(49)15-9-23-6-12-26(46)29(18-23)56-3/h4-18,30-31,35-46,50-53H,19-20H2,1-3H3/b13-7+,14-8+,15-9+ | COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O | -2.981084069384999 | 9.3900653589517 | Broccoli | | | Show Entry |
| 1,2,2'-Trisinapoylgentiobiose | Not Available | PHUB000508 | 508 | 960.289937934 | C45H52O23 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | HVHNDGOZMSAQDC-SRDSWEMOSA-N | | 2-{[3,4-dihydroxy-5,6-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | 960.888 | 5.81e-02 g/l | 2.84 | -4.22 | InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+ | COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O | -2.981084069384999 | 8.811359787913212 | Broccoli | | | Show Entry |
| 1,2-Diferuloylgentiobiose | Not Available | PHUB000509 | 509 | 694.210899764 | C32H38O17 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | DTGPXHDRUSYIIK-NXZHAISVSA-N | | 4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 694.639 | 4.19e-01 g/l | 0.82 | -3.22 | InChI=1S/C32H38O17/c1-43-19-11-15(3-7-17(19)34)5-9-23(36)48-30-28(41)26(39)22(14-45-31-29(42)27(40)25(38)21(13-33)46-31)47-32(30)49-24(37)10-6-16-4-8-18(35)20(12-16)44-2/h3-12,21-22,25-35,38-42H,13-14H2,1-2H3/b9-5+,10-6+ | COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O | -2.981083422322401 | 9.5652317815449 | Broccoli | | | Show Entry |
| 1,2'-Disinapoyl-2-feruloylgentiobiose | Not Available | PHUB000510 | 510 | 930.27937325 | C44H50O22 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | AZUSMVXIHUPOCX-UQYOVKQCSA-N | | 2-[(3,4-dihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | 930.862 | 5.27e-02 g/l | 2.79 | -4.25 | InChI=1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3/b11-7+,12-8+,13-9+ | COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O | -2.981084069384999 | 8.93360873977877 | Broccoli | | | Show Entry |
| 1,2-Disinapoylgentiobiose | Not Available | PHUB000511 | 511 | 754.232029132 | C34H42O19 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | MBGNTECDWBKCKH-KQQUZDAGSA-N | | 4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | 754.691 | 3.36e-01 g/l | 0.89 | -3.35 | InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+ | COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O | -2.981083422322401 | 8.987170695214031 | Broccoli | | | Show Entry |
| 1,3-Dicaffeoylquinic acid | Not Available | PHUB000512 | 512 | 516.126776213 | C25H24O12 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 1,3-O-Dicaffeoylquinic acid; Cynarin | | YDDUMTOHNYZQPO-FCXRPNKRSA-N | 30964-13-7 | 1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid | 516.455 | 1.37e-01 g/l | 2.07 | -3.58 | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+ | OC1CC(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O | -3.23256292481747 | 3.184533116763618 | Globe artichoke | 1,5-Diferuloylquinic acid | | Show Entry |
| 1,5-Dicaffeoylquinic acid | 1,5-Dicaffeoylquinic acid | PHUB000513 | 513 | 516.126776213 | C25H24O12 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 1,3-dicaffeoylquinic acid; 1,5-Di-O-caffeoylquinic acid; Cynarin | | YDDUMTOHNYZQPO-AOHQRWFOSA-N | 30964-13-7 | (5S)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid | 516.455 | 1.37e-01 g/l | 2.07 | -3.58 | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20?,23?,25?/m0/s1 | O[C@H]1CC(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O | -3.23256292481747 | 3.184533116763618 | Globe artichoke | 1,5-Diferuloylquinic acid / 1,5-Dicaffeoylquinic acid | | Show Entry |
| 1-O-Caffeoylquinic acid | Not Available | PHUB000514 | 514 | 354.09508216 | C16H18O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 1-Caffeoylquinic acid; Pseudochlorogenic acid | | GWTUHAXUUFROTF-DUXPYHPUSA-N | 928005-87-2 | 1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid | 354.311 | 3.38e+00 g/l | 0.18 | -2.02 | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+ | OC1CC(CC(O)C1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O | -3.2318452769682886 | 3.2096099169934798 | Globe artichoke / Sweet cherry | | | Show Entry |
| 1-Sinapoyl-2,2'-diferuloylgentiobiose | Not Available | PHUB000515 | 515 | 900.268808566 | C43H48O21 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | JULNRMTUIWVSQY-BHTVJVQFSA-N | | 6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | 900.836 | 4.88e-02 g/l | 2.81 | -4.27 | InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18,30-31,36-46,50-54H,19-20H2,1-4H3/b12-7+,13-8+,14-9+ | COC1=CC(\C=C\C(=O)OC2C(OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC=C1O | -2.981084069384999 | 9.104369865528588 | Broccoli | | | Show Entry |
| 1-Sinapoyl-2-feruloylgentiobiose | Not Available | PHUB000516 | 516 | 724.221464448 | C33H40O18 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | QYKVHEQRAXPEEL-XVYDYJIPSA-N | | 4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | 724.665 | 3.70e-01 g/l | 0.88 | -3.29 | InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+ | COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O | -2.981083422322401 | 9.186297828852574 | Broccoli | | | Show Entry |
| 2,3-Dihydroxy-1-guaiacylpropanone | Not Available | PHUB000517 | 517 | 212.068473486 | C10H12O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | UTXNRISXYKZJTH-UHFFFAOYSA-N | | 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one | 212.201 | 6.00e+00 g/l | 0.06 | -1.55 | InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3 | COC1=C(O)C=CC(=C1)C(=O)C(O)CO | -3.01171507801625 | 8.165618181205488 | | | | Show Entry |
| 2,5-di-S-Glutathionyl caftaric acid | Not Available | PHUB000518 | 518 | 922.184444744 | C33H42N6O21S2 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | GZSQKAREDMZRNC-LZCJLJQNSA-N | | 2-{[(2E)-3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl})-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid | 922.84 | 1.65e-01 g/l | -2.31 | -3.75 | InChI=1S/C33H42N6O21S2/c34-13(30(52)53)2-4-18(40)38-15(28(50)36-8-20(42)43)10-61-17-7-12(1-6-22(46)60-26(33(58)59)25(49)32(56)57)27(24(48)23(17)47)62-11-16(29(51)37-9-21(44)45)39-19(41)5-3-14(35)31(54)55/h1,6-7,13-16,25-26,47-49H,2-5,8-11,34-35H2,(H,36,50)(H,37,51)(H,38,40)(H,39,41)(H,42,43)(H,44,45)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/b6-1+ | NC(CCC(=O)NC(CSC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=C1O)C(=O)NCC(O)=O)C(O)=O | 9.613117142924935 | 1.3852627146320355 | | | | Show Entry |
| 24-Methylcholestanol ferulate | Not Available | PHUB000519 | 519 | 578.433510348 | C38H58O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | NLHPCZDTMWKEFC-GZTJUZNOSA-N | | 1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 578.878 | 5.10e-06 g/l | 7.77 | -8.05 | InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+ | COC1=CC(\C=C\C(=O)OC2CCC3(C)C(CCC4C5CCC(C(C)CCC(C)C(C)C)C5(C)CCC34)C2)=CC=C1O | -4.888802912333213 | 9.867764383831734 | | | | Show Entry |
| 24-Methylcholesterol ferulate | Not Available | PHUB000520 | 520 | 576.417860283 | C38H56O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | SWIWTAJTJOYCTB-GZTJUZNOSA-N | | 1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 576.862 | 7.41e-06 g/l | 7.93 | -7.89 | InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+ | COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=CC=C1O | -4.888809985284878 | 9.867762478436973 | | | | Show Entry |
| 24-Methylenecholestanol ferulate | Not Available | PHUB000521 | 521 | 576.417860283 | C38H56O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | DOIYKIUFHRPGDF-GZTJUZNOSA-N | | 9a,11a-dimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 576.862 | 3.19e-05 g/l | 7.44 | -7.26 | InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24,26,28-33,39H,3,8-9,12-15,18-21,23H2,1-2,4-7H3/b17-11+ | COC1=CC(\C=C\C(=O)OC2CCC3(C)C(CCC4C5CCC(C(C)CCC(=C)C(C)C)C5(C)CCC34)C2)=CC=C1O | -4.888802912333213 | 9.867764383831734 | | | | Show Entry |
| 24-Methyllathosterol ferulate | Not Available | PHUB000522 | 522 | 576.417860283 | C38H56O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | OZCGBWSNAGOZDD-GZTJUZNOSA-N | | 1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 576.862 | 8.40e-06 g/l | 8.86 | -7.84 | InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,13,16-17,22,24-26,28-29,31-33,39H,8-9,12,14-15,18-21,23H2,1-7H3/b17-11+ | COC1=CC(\C=C\C(=O)OC2CCC3(C)C(CC=C4C5CCC(C(C)CCC(C)C(C)C)C5(C)CCC34)C2)=CC=C1O | -4.888802916070585 | 9.86776438324966 | | | | Show Entry |
| 2-Methoxy-5-prop-1-enylphenol | Not Available | PHUB000523 | 523 | 164.083729626 | C10H12O2 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 2-Methoxy-5-prop-1-enylbenzene | | LHJZSWVADJCBNI-ONEGZZNKSA-N | | 2-methoxy-5-[(1E)-prop-1-en-1-yl]phenol | 164.204 | 1.48e+00 g/l | 2.79 | -2.04 | InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+ | COC1=C(O)C=C(\C=C\C)C=C1 | -4.888191663183701 | 9.856368431075763 | | | | Show Entry |
| 2-S-Glutathionyl caftaric acid | Not Available | PHUB000524 | 524 | 617.116288355 | C23H27N3O15S | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | FRUUTAANUZUTPG-QHHAFSJGSA-N | | 2-{[(2E)-3-(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid | 617.54 | 2.91e-01 g/l | -1.13 | -3.33 | InChI=1S/C23H27N3O15S/c24-10(21(35)36)3-5-13(28)26-11(20(34)25-7-14(29)30)8-42-19-9(1-4-12(27)16(19)32)2-6-15(31)41-18(23(39)40)17(33)22(37)38/h1-2,4,6,10-11,17-18,27,32-33H,3,5,7-8,24H2,(H,25,34)(H,26,28)(H,29,30)(H,35,36)(H,37,38)(H,39,40)/b6-2+ | NC(CCC(=O)NC(CSC1=C(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)C=CC(O)=C1O)C(=O)NCC(O)=O)C(O)=O | 8.919995650342184 | 1.6684928784401194 | | | | Show Entry |
| 3,4-Dicaffeoylquinic acid | Not Available | PHUB000525 | 525 | 516.126776213 | C25H24O12 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | UFCLZKMFXSILNL-FCXRPNKRSA-N | | 3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid | 516.455 | 1.25e-01 g/l | 2.05 | -3.62 | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+ | OC1CC(O)(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O | -3.2468791963783734 | 3.3113236711174387 | Coffee / Globe artichoke | | | Show Entry |
| 3,4-Diferuloylquinic acid | Not Available | PHUB000526 | 526 | 544.158076342 | C27H28O12 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | WCIDSNIXNCYSPH-NXZHAISVSA-N | | 1,3-dihydroxy-4,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid | 544.509 | 5.63e-02 g/l | 2.67 | -3.99 | InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(35,26(33)34)13-19(30)25(22)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+ | COC1=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O | -3.2468791963783734 | 3.308323347044816 | | | | Show Entry |
| 3',4'-Dihydroxyphenylacetic acid | 3',4'-dihydroxyphenylacetic acid | PHUB000527 | 527 | 168.042258738 | C8H8O4 | Polyphenols | Phenolic acids | Phenolic acids subclass not specified | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | 2-(3,4-dihydroxyphenyl)acetic acid; 3,4-Dihydroxybenzeneacetic acid; 3,4-Dihydroxyphenylacetic acid; 3,4-dihydroxyphenylethanoic acid; DOPAC; Dopacetic acid; Homoprotocatechuic acid | | CFFZDZCDUFSOFZ-UHFFFAOYSA-N | 102-32-9 | 2-(3,4-dihydroxyphenyl)acetic acid | 168.148 | 7.23e+00 g/l | 0.93 | -1.37 | InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) | OC(=O)CC1=CC(O)=C(O)C=C1 | -6.289422625216583 | 3.6084358670447667 | Olive, black / Olive, green | | | Show Entry |
| 3,5-Dicaffeoylquinic acid | Not Available | PHUB000528 | 528 | 516.126776213 | C25H24O12 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 3,5-di-O-caffeoyl quinic acid; 3,5-O-Dicaffeoylquinic acid | | KRZBCHWVBQOTNZ-FCXRPNKRSA-N | | 3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid | 516.455 | 1.25e-01 g/l | 2.05 | -3.61 | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+ | OC1C(CC(O)(CC1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)OC(=O)\C=C\C1=CC(O)=C(O)C=C1 | -3.604069469527016 | 3.2760207075026906 | Carrot / Coffee / Globe artichoke | | | Show Entry |
| 3,5-Diferuloylquinic acid | Not Available | PHUB000529 | 529 | 544.158076342 | C27H28O12 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | MOMSOBSYYRIFOP-NXZHAISVSA-N | | 1,4-dihydroxy-3,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid | 544.509 | 5.42e-02 g/l | 2.65 | -4.00 | InChI=1S/C27H28O12/c1-36-19-11-15(3-7-17(19)28)5-9-23(30)38-21-13-27(35,26(33)34)14-22(25(21)32)39-24(31)10-6-16-4-8-18(29)20(12-16)37-2/h3-12,21-22,25,28-29,32,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+ | COC1=CC(\C=C\C(=O)OC2CC(O)(CC(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)C2O)C(O)=O)=CC=C1O | -3.604069469527016 | 3.271224540601231 | | | | Show Entry |
| 3-O-Caffeoylquinic acid | 3-Caffeoylquinic acid | PHUB000530 | 530 | 354.09508216 | C16H18O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3-(3,4-Dihydroxycinnamoyl)quinic acid; 3-Caffeoylquinic acid; chlorogenic acid; Neochlorogenic acid | | CWVRJTMFETXNAD-DUXPYHPUSA-N | 327-97-9 | 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid | 354.311 | 3.44e+00 g/l | 0.17 | -2.01 | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ | [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1CC(O)(CC(O)C1O)C(O)=O | -3.2318239809154075 | 3.3338531471838464 | Apricot / Broccoli / Brussel sprouts / Carrot / Coffee / Common cabbage / European plum / Kale / Mate / Peach / Sweet cherry | 3-O-Caffeoylquinic acid | | Show Entry |
| 3-Feruloylquinic acid | 3- Feruloylquinic acid | PHUB000531 | 531 | 368.110732224 | C17H20O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | RAGZUCNPTLULOL-HWKANZROSA-N | 87099-72-7 | 1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 368.338 | 3.04e+00 g/l | 0.23 | -2.08 | InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+ | COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1 | -3.2318239809154075 | 3.3306011433051217 | Apricot / Coffee | 3-Feruloylquinic acid | | Show Entry |
| 3-Methoxyacetophenone | Not Available | PHUB000532 | 532 | 150.068079562 | C9H10O2 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 1-(3-methoxyphenyl)-ethanone; 3-Acetylanisole | | BAYUSCHCCGXLAY-UHFFFAOYSA-N | | 1-(3-methoxyphenyl)ethan-1-one | 150.177 | 1.05e+00 g/l | 1.77 | -2.15 | InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3 | COC1=CC(=CC=C1)C(C)=O | -4.83049813947291 | 15.95493464865582 | | | | Show Entry |
| 3-Methylcatechol | Not Available | PHUB000533 | 533 | 124.052429498 | C7H8O2 | Polyphenols | Miscellaneous polyphenols | Not Available | (Poly)phenol metabolites | Polyphenol metabolites | Not Available | 3-Methyl-1,2-benzenediol; 3-Methyl-1,2-dihydroxybenzene; 3-Methylpyrocatechin; 3-Methylpyrocatechol; Dihydroxytoluene | | PGSWEKYNAOWQDF-UHFFFAOYSA-N | | 3-methylbenzene-1,2-diol | 124.139 | 3.67e+01 g/l | 1.03 | -0.53 | InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 | CC1=C(O)C(O)=CC=C1 | -6.269381942863431 | 9.594384881130571 | | | | Show Entry |
| 3-p-Coumaroylquinic acid | Not Available | PHUB000534 | 534 | 338.10016754 | C16H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 3-(4-Hydroxycinnamoyl)quinic acid; 3-O-p-Coumaroylquinic acid; 3-pCoQA | | BMRSEYFENKXDIS-ZZXKWVIFSA-N | 1899-30-5 | 1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 338.312 | 3.92e+00 g/l | 0.13 | -1.94 | InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+ | OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O)C(O)=O | -3.2318239809154075 | 3.359492048541407 | Apple / Blackcurrant / Brussel sprouts / Common cabbage / European plum / Kale / Sweet cherry | | | Show Entry |
| 3-Sinapoylquinic acid | Not Available | PHUB000535 | 535 | 398.121296908 | C18H22O10 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | DTJWTKVKHOJHJK-ONEGZZNKSA-N | | 1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 398.364 | 1.50e+00 g/l | 0.29 | -2.42 | InChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+ | COC1=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=CC(OC)=C1O | -3.2318239809154075 | 3.302686545538691 | | | | Show Entry |
| 4,5-Dicaffeoylquinic acid | Not Available | PHUB000536 | 536 | 516.126776213 | C25H24O12 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | UFCLZKMFXSILNL-FCXRPNKRSA-N | | 3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid | 516.455 | 1.25e-01 g/l | 2.05 | -3.62 | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+ | OC1CC(O)(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O | -3.2468791963783734 | 3.3113236711174387 | Coffee / Globe artichoke | | | Show Entry |
| 4-O-Caffeoylquinic acid | 4-Caffeoylquinic acid | PHUB000537 | 537 | 354.09508216 | C16H18O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 4-Caffeoylquinic acid; Cryptochlorogenic acid | | GYFFKZTYYAFCTR-DUXPYHPUSA-N | 905-99-7 | | 354.311 | | | | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+ | [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1C(O)CC(O)(CC1O)C(O)=O | | | Apple / Black tea / Coffee / Globe artichoke / Mate / Tomato | 4-O-Caffeoylquinic acid | | Show Entry |
| 4-Ethylcatechol | Not Available | PHUB000538 | 538 | 138.068079562 | C8H10O2 | Polyphenols | Miscellaneous polyphenols | Not Available | (Poly)phenol metabolites | Polyphenol metabolites | Not Available | 4-Ethyl-1,2-benzenediol; 4-Ethyl-1,2-dihydroxybenzene; 4-Ethylpyrocatechin; 4-Ethylpyrocatechol | | HFLGBNBLMBSXEM-UHFFFAOYSA-N | | 4-ethylbenzene-1,2-diol | 138.166 | 1.15e+01 g/l | 1.74 | -1.08 | InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 | CCC1=CC(O)=C(O)C=C1 | -6.247834647828773 | 9.523667549735649 | Coffee | | | Show Entry |
| 4-Ethylguaiacol | Not Available | PHUB000539 | 539 | 152.083729626 | C9H12O2 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | CHWNEIVBYREQRF-UHFFFAOYSA-N | | 4-ethyl-2-methoxyphenol | 152.193 | 2.41e+00 g/l | 2.36 | -1.80 | InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3 | CCC1=CC(OC)=C(O)C=C1 | -4.891012437808494 | 10.30026611860602 | | | | Show Entry |
| 4-Ethylphenol | Not Available | PHUB000540 | 540 | 122.073164942 | C8H10O | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | | | HXDOZKJGKXYMEW-UHFFFAOYSA-N | | 4-ethylphenol | 122.167 | 6.15e+00 g/l | 2.54 | -1.30 | InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 | CCC1=CC=C(O)C=C1 | -5.43952216186662 | 10.319334469148892 | | Quercetin / Genistein | | Show Entry |
| 4-Feruloylquinic acid | 4-Feruloylquinic acid | PHUB000541 | 541 | 368.110732224 | C17H20O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | VTMFDSJJVNQXLT-HWKANZROSA-N | | 1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 368.338 | 2.80e+00 g/l | 0.23 | -2.12 | InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+ | [H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OC1C(O)CC(O)(CC1O)C(O)=O | -3.2461604273068843 | 3.3901613220591775 | Coffee | 4-Feruloylquinic acid | | Show Entry |
| p-Hydroxybenzaldehyde | 4-Hydroxybenzaldehyde | PHUB000542 | 542 | 122.036779433 | C7H6O2 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-Formylphenol | | RGHHSNMVTDWUBI-UHFFFAOYSA-N | 123-08-0 | 4-hydroxybenzaldehyde | 122.123 | 9.51e+00 g/l | 1.27 | -1.11 | InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H | OC1=CC=C(C=O)C=C1 | -7.095242156206047 | 7.320724001562799 | Vanilla | | | Show Entry |
| 4'-Hydroxyphenylacetic acid | 4'-Hydroxyphenylacetic acid | PHUB000543 | 543 | 152.047344118 | C8H8O3 | Polyphenols | Phenolic acids | Phenolic acids subclass not specified | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | (4-Hydroxyphenyl)acetic acid; 2-(4'-Hydroxyphenyl)acetic acid; 4-Hydroxyphenylacetic acid; 4-hydroxyphenylethanoic acid | | XQXPVVBIMDBYFF-UHFFFAOYSA-N | 156-38-7 | 2-(4-hydroxyphenyl)acetic acid | 152.149 | 7.12e+00 g/l | 0.93 | -1.33 | InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) | OC(=O)CC1=CC=C(O)C=C1 | -5.958556388425476 | 3.9984367127077793 | Olive, black / Olive, green | | | Show Entry |
| 4-Methylcatechol | 4-methyl-1,2-dihydroxybenzene | PHUB000544 | 544 | 124.052429498 | C7H8O2 | Polyphenols | Miscellaneous polyphenols | Not Available | (Poly)phenol metabolites | Polyphenol metabolites | Not Available | 3,4-dihydroxytoluene; 4-Methyl-1,2-benzenediol; 4-Methyl-1,2-dihydroxybenzene; 4-Methylpyrocatechin; 4-Methylpyrocatechol; Homocatechol | | ZBCATMYQYDCTIZ-UHFFFAOYSA-N | 452-86-8 | 4-methylbenzene-1,2-diol | 124.139 | 3.79e+01 g/l | 1.02 | -0.52 | InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 | CC1=CC(O)=C(O)C=C1 | -6.244242730605077 | 9.552176595160123 | | | | Show Entry |
| 4-p-Coumaroylquinic acid | Not Available | PHUB000545 | 545 | 338.10016754 | C16H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | XWRHBGVVCOSNKO-ZZXKWVIFSA-N | | 1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 338.312 | 3.54e+00 g/l | 0.12 | -1.98 | InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+ | OC1CC(O)(CC(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O | -3.2461604273068594 | 3.401442035671778 | Apple / Apple juice / Black tea | | | Show Entry |
| 4-Sinapoylquinic acid | Not Available | PHUB000546 | 546 | 398.121296908 | C18H22O10 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | WKRKXTOYTASIOP-NSINOORBSA-N | | 1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 398.364 | 1.49e+00 g/l | 0.28 | -2.43 | InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25,17(23)24)8-11(16)20/h3-6,10-11,16,19-20,22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10?,11?,16?,18- | COC1=CC(\C=C\C(=O)OC2C(O)C[C@](O)(CC2O)C(O)=O)=CC(OC)=C1O | -3.246160427306909 | 3.379134653903912 | | | | Show Entry |
| 4-Vinylguaiacol | Not Available | PHUB000547 | 547 | 150.068079562 | C9H10O2 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 2-Methoxy-4-vinylphenol; 4-Vinyl-1,2-benzenediol; 2-Me ether; Hesperetol | | YOMSJEATGXXYPX-UHFFFAOYSA-N | 7786-61-0 | 4-ethenyl-2-methoxyphenol | 150.177 | 7.42e+00 g/l | 1.84 | -1.31 | InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3 | COC1=C(O)C=CC(C=C)=C1 | -4.89373168768089 | 10.034622277956638 | Beer / Coffee | | | Show Entry |
| 4-Vinylphenol | Not Available | PHUB000548 | 548 | 120.057514878 | C8H8O | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | FUGYGGDSWSUORM-UHFFFAOYSA-N | | 4-ethenylphenol | 120.151 | 8.40e+00 g/l | 2.07 | -1.16 | InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 | OC1=CC=C(C=C)C=C1 | -5.9454925385022825 | 9.564744411272942 | Beer | | | Show Entry |
| 4-Vinylsyringol | Not Available | PHUB000549 | 549 | 242.094294311 | C15H14O3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | WBBHYMRWGHBXLS-BQYQJAHWSA-N | | 3-methoxy-5-[(1E)-2-phenylethenyl]benzene-1,2-diol | 242.274 | 5.05e-02 g/l | 3.16 | -3.68 | InChI=1S/C15H14O3/c1-18-14-10-12(9-13(16)15(14)17)8-7-11-5-3-2-4-6-11/h2-10,16-17H,1H3/b8-7+ | COC1=CC(\C=C\C2=CC=CC=C2)=CC(O)=C1O | -4.905408123603908 | 8.964728457248892 | | | | Show Entry |
| 5-Feruloylquinic acid | 5- Feruloylquinic acid | PHUB000550 | 550 | 368.110732224 | C17H20O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 5-O-Feruloylquinic acid | | RAGZUCNPTLULOL-HWKANZROSA-N | | 1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 368.338 | 3.04e+00 g/l | 0.23 | -2.08 | InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+ | COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1 | -3.2318239809154075 | 3.3306011433051217 | Carrot / Coffee | 5-Feruloylquinic acid | | Show Entry |
| 5-Heneicosylresorcinol | 5-henicosylbenzene-1,3-diol | PHUB000552 | 552 | 404.365430786 | C27H48O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | BLHLKJLSYHEOGY-UHFFFAOYSA-N | 70110-59-7 | 5-henicosylbenzene-1,3-diol | 404.679 | 5.06e-05 g/l | 9.78 | -6.90 | InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3 | CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Common wheat / Quinoa / Rye | 5-Heneicosylresorcinol glucuronide / 5-Heneicosylresorcinol | | Show Entry |
| 5-Heptadecenylresorcinol | Not Available | PHUB000553 | 553 | 346.287180464 | C23H38O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | DQSWQRFGZIJUCI-KTKRTIGZSA-N | | 5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol | 346.555 | 1.64e-04 g/l | 8.75 | -6.33 | InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9- | CCCCCCCC\C=C/CCCCCCCC1=CC(O)=CC(O)=C1 | -5.665057916048886 | 9.359032641616453 | Rye | | | Show Entry |
| 5-Heptadecylresorcinol | 5-heptadecylbenzene-1,3-diol | PHUB000554 | 554 | 348.302830528 | C23H40O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 5-heptadecylbenzene-1,3-diol; 5-N-Heptadecylresorcinol; Alkylresorcinol C17:0 | | BBGNINPPDHJETF-UHFFFAOYSA-N | 41442-57-3 | 5-heptadecylbenzene-1,3-diol | 348.571 | 1.77e-04 g/l | 8.79 | -6.29 | InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3 | CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | | 5-Heptadecylresorcinol | | Show Entry |
| 5-Nonadecenylresorcinol | Not Available | PHUB000555 | 555 | 374.318480592 | C25H42O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | IFIOXWORGZJDKV-BQYQJAHWSA-N | | 5-[(12E)-nonadec-12-en-1-yl]benzene-1,3-diol | 374.609 | | | | InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h7-8,20-22,26-27H,2-6,9-19H2,1H3/b8-7+ | CCCCCC\C=C\CCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Rye | 5-(2-Carboxynonadecyl)-resorcinol | | Show Entry |
| 5-Nonadecylresorcinol | 5-Nonadecylbenzene-1,3-diol | PHUB000556 | 556 | 376.334130657 | C25H44O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 1,3-dihydroxy-5-nonadecylbenzene; 5-N-nonadecylresrocinol; 5-nonadecyl-1,3-benzenediol; 5-nonadecylbenzene-1,3-diol | | PUNOCEUUYUXUGR-UHFFFAOYSA-N | 35176-46-6 | 5-nonadecylbenzene-1,3-diol | 376.625 | 8.49e-05 g/l | 9.33 | -6.65 | InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3 | CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Common wheat / Quinoa / Rye | 3-(3,5-Dihydroxyphenyl)propanoic acid / α-resorcylic acid / 5-n-nonadecylresorcinol glucuronide / 5-nonadecylresorcinol sulfate / 5-Nonadecylresorcinol / 5-(Nonadecenyl)-resorcinol glucuronide / 5-(Nonadecenyl)-resorcinol sulfate | | Show Entry |
| 5-O-Caffeoylshikimic acid | Not Available | PHUB000557 | 557 | 336.084517475 | C16H16O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | QMPHZIPNNJOWQI-DUXPYHPUSA-N | | 5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid | 336.296 | 1.01e+00 g/l | 1.17 | -2.52 | InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+ | OC1C=C(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O)C(O)=O | -3.3781757807714254 | 3.7416236005174373 | | | | Show Entry |
| 5-p-Coumaroylquinic acid | Not Available | PHUB000558 | 558 | 338.10016754 | C16H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | BMRSEYFENKXDIS-ZZXKWVIFSA-N | | 1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 338.312 | 3.92e+00 g/l | 0.13 | -1.94 | InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+ | OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O)C(O)=O | -3.2318239809154075 | 3.359492048541407 | | | | Show Entry |
| 5-Pentacosenylresorcinol | 5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diol | PHUB000559 | 559 | 458.412380979 | C31H54O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | Alkylresorcinol 25:1 | | GWQLLVCGSRKDFU-MDZDMXLPSA-N | | 5-[(16E)-pentacos-16-en-1-yl]benzene-1,3-diol | 458.771 | | | | InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h9-10,26-28,32-33H,2-8,11-25H2,1H3/b10-9+ | CCCCCCCC\C=C\CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Rye | | | Show Entry |
| 5-Pentacosylresorcinol | 5-pentacosylbenzene-1,3-diol | PHUB000560 | 560 | 460.428031043 | C31H56O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 1,3-dihydroxy-5-pentacosylbenzene; 5-Pentacosyl-1,3-benzenediol; Alkylresorcinol C25:0 | | GDJMJAKVVSGNLA-UHFFFAOYSA-N | 70110-61-1 | 5-pentacosylbenzene-1,3-diol | 460.787 | 2.46e-05 g/l | 10.40 | -7.27 | InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3 | CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Barley / Rye | 5-Pentacosylresorcinol | | Show Entry |
| 5-Pentadecylresorcinol | 5-pentadecylbenzene-1,3-diol | PHUB000561 | 561 | 320.271530399 | C21H36O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 5-N-Pentadecylresorcinol; 5-Pentadecyl-1,3-benzenediol; Adipostatin A; Cardol | | KVVSCMOUFCNCGX-UHFFFAOYSA-N | 3158-56-3 | 5-pentadecylbenzene-1,3-diol | 320.517 | 3.83e-04 g/l | 8.18 | -5.92 | InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3 | CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Rye | | | Show Entry |
| 5-Sinapoylquinic acid | Not Available | PHUB000562 | 562 | 398.121296908 | C18H22O10 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | DTJWTKVKHOJHJK-ONEGZZNKSA-N | | 1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 398.364 | 1.50e+00 g/l | 0.29 | -2.42 | InChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+ | COC1=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=CC(OC)=C1O | -3.2318239809154075 | 3.302686545538691 | | | | Show Entry |
| 5-Tricosenylresorcinol | 5-[(1E)-tricos-1-en-1-yl]benzene-1,3-diol | PHUB000563 | 563 | 430.38108085 | C29H50O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | HCKGEGWZMPPSSN-BQYQJAHWSA-N | | 5-[(16E)-tricos-16-en-1-yl]benzene-1,3-diol | 430.717 | | | | InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h7-8,24-26,30-31H,2-6,9-23H2,1H3/b8-7+ | CCCCCC\C=C\CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Rye / Whole wheat bread | | | Show Entry |
| 5-Tricosylresorcinol | 5-tricosylbenzene-1,3-diol | PHUB000564 | 564 | 432.396730914 | C29H52O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 1,3-dihydroxy-5-n-tricosylbenzene; 1,3-dihydroxy-5-tricosylbenzene; 5-n-tricosylresorcinol; 5-tricosyl-1,3-benzenediol | | OHTBGMREZYLZQD-UHFFFAOYSA-N | 70110-60-0 | 5-tricosylbenzene-1,3-diol | 432.733 | 3.35e-05 g/l | 10.15 | -7.11 | InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3 | CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Barley / Quinoa / Rye / Whole wheat bread | 5-Tricosylresorcinol / 5-(Tri-14Z,17Z-cosadienyl)-resorcinol glucuronide | | Show Entry |
| Acetyl eugenol | Not Available | PHUB000565 | 565 | 206.094294311 | C12H14O3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 4-Allyl-2-methoxyphenol acetate; Eugenol acetate | | SCCDQYPEOIRVGX-UHFFFAOYSA-N | | 2-methoxy-4-(prop-2-en-1-yl)phenyl acetate | 206.241 | 1.51e-01 g/l | 3.00 | -3.14 | InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3 | COC1=C(OC(C)=O)C=CC(CC=C)=C1 | -4.901685759396831 | | | | | Show Entry |
| Anethole | Not Available | PHUB000566 | 566 | 148.088815006 | C10H12O | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 1-Methoxy-4-prop-1-enylbenzene; 4-Propenylanisole; Isoestragole | | RUVINXPYWBROJD-ONEGZZNKSA-N | | 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene | 148.205 | 1.77e-01 g/l | 3.40 | -2.92 | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ | COC1=CC=C(\C=C\C)C=C1 | -4.822404266999745 | | Star anise | | | Show Entry |
| Anisaldehyde (p-) | Not Available | PHUB000567 | 567 | 136.052429498 | C8H8O2 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 4-Methoxybenzoic aldehyde; Anisic aldehyde | | ZRSNZINYAWTAHE-UHFFFAOYSA-N | | 4-methoxybenzaldehyde | 136.15 | 1.71e+00 g/l | 1.64 | -1.90 | InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 | COC1=CC=C(C=O)C=C1 | -4.835276846406351 | | | | | Show Entry |
| Arbutin | Not Available | PHUB000568 | 568 | 272.089602855 | C12H16O7 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | Hydroquinone-beta-D-glucopyranoside; Quinol beta-D-glucoside | | BJRNKVDFDLYUGJ-RMPHRYRLSA-N | | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol | 272.253 | 3.91e+01 g/l | -1.36 | -0.84 | InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.9810923436865826 | 9.820455894002922 | Pear / Sweet marjoram / Wheat germ / Whole wheat bread | Hydroquinone / Hydroquinone glucuronide / Hydroquinone sulfate | | Show Entry |
| Avenanthramide 2c | Not Available | PHUB000569 | 569 | 315.074287143 | C16H13NO6 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | N-containing compound metabolites | Alkaloid metabolites | Aventhramides | Avenanthramide C; N-[3',4'-Dihydroxy-(E)-cinnamoyl]-5-hydroxyanthranilic acid | | IDUUXROOZBOOPH-QHHAFSJGSA-N | | 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-5-hydroxybenzoic acid | 315.281 | 8.57e-02 g/l | 2.55 | -3.57 | InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+ | OC(=O)C1=CC(O)=CC=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1 | -2.032265536964912 | 3.307118911932904 | | dihydroavenanthramide 2c / Avenanthramide 2c | | Show Entry |
| Avenanthramide 2f | Not Available | PHUB000570 | 570 | 329.089937207 | C17H15NO6 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | N-containing compound metabolites | Alkaloid metabolites | Aventhramides | Avenanthramide A1; Avenanthramide B; N-[4'-Hydroxy-3'-methoxy-(E)-cinnamoyl]-5-hydroxyanthranilic acid | | JXFZHMCSCYADIX-XVNBXDOJSA-N | | 5-hydroxy-2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]benzoic acid | 329.308 | 2.40e-02 g/l | 2.89 | -4.14 | InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+ | COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=C1 | -2.031672753251153 | 3.3071193313077383 | | Avenanthramide 2f / dihydroavenanthramide 2f | | Show Entry |
| Avenanthramide 2p | Not Available | PHUB000571 | 571 | 299.079372523 | C16H13NO5 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | N-containing compound metabolites | Alkaloid metabolites | Aventhramides | Avenanthramide A; Avenanthramide A4; N-[4'-Hydroxy-(E)cinnamoyl]-5-hydroxyanthranilic acid | | QGUMNWHANDITDB-FPYGCLRLSA-N | | 5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid | 299.282 | 4.50e-02 g/l | 2.96 | -3.82 | InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+ | OC(=O)C1=CC(O)=CC=C1NC(=O)\C=C\C1=CC=C(O)C=C1 | -2.0315529503969465 | 3.3071191264897113 | | dihydroavenanthramide 2p / Avenanthramide 2p | | Show Entry |
| Avenanthramide K | Not Available | PHUB000572 | 572 | 315.074287143 | C16H13NO6 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | AVK; N-[3',4'-Dihydroxy-(E)-cinnamoyl]-4-hydroxyanthranilic acid | | OSILFOKGSJBVLY-QHHAFSJGSA-N | | 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-4-hydroxybenzoic acid | 315.281 | 8.67e-02 g/l | 2.55 | -3.56 | InChI=1S/C16H13NO6/c18-10-3-4-11(16(22)23)12(8-10)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+ | OC(=O)C1=CC=C(O)C=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1 | -2.0685230336253135 | 3.867608748009035 | | | | Show Entry |
| 8,5'-Benzofuran diferulic acid | Not Available | PHUB000573 | 573 | 386.10016754 | C20H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | JTHPLBUVRLOJBB-ZZXKWVIFSA-N | | 5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid | 386.356 | 4.16e-02 g/l | 2.99 | -3.97 | InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+ | COC1=C2OC(C(C(O)=O)C2=CC(\C=C\C(O)=O)=C1)C1=CC=C(O)C(OC)=C1 | -4.441009014317584 | 3.071164274958778 | | | | Show Entry |
| Caffeic acid | 3',4'-dihydroxycinnamic acid | PHUB000574 | 574 | 180.042258738 | C9H8O4 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3-(3,4-dihydroxyphenyl)acrylic acid; 3,4-Dihydroxycinnamic acid; 3,4-Dihydroxyphenylpropenic acid; trans-caffeic acid | | QAIPRVGONGVQAS-DUXPYHPUSA-N | 331-39-5, 501-16-6 | (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | 180.159 | 1.61e+00 g/l | 1.67 | -2.05 | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ | OC(=O)\C=C\C1=CC(O)=C(O)C=C1 | -6.283746523508148 | 3.4517963199924626 | American cranberry / Apple / Apple juice / Beer / Blackberry / Blueberry / Broccoli / Carrot / Cider / Coffee / Common wheat / Eggplant / European cranberry / European plum / Mate / Olive, black / Olive, green / Pear / Strawberry / Sweet cherry / Tomato / White wine grape | 3-(3'-Hydroxyphenyl)propionic acid / 3-Hydroxybenzoic acid / 3-Hydroxyhippuric acid / Caffeic acid sulfoglucuronide / Coumaric acid (m-) / Dihydrocaffeic acid / Dihydroferulic acid / Ferulic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Ferulic acid sulfoglucuronide / Feruloylglycine / Hippuric acid / Hydroxybenzoic acid / α-hydroxyhippuric acid / 4-Hydroxyphenylpropionic acid / Isoferulic acid / Vanillic acid / Vanilloyl-glycine / Phloretic acid / caffeic acid-3'-O-glucuronide / caffeic acid-4'-O-glucuronide / Dihydroferulic acid-4'-sulfate / Dihydroferulic acid-4'-O-glucuronide / Dihydrocaffeic acid-3'-O-glucuronide / Dihydrocaffeic acid-3-sulfate / Dihydroisoferulic acid-3'-glucuronide / Dihydroisoferulic acid / Isoferulic acid-3'-O-glucuronide / Isoferulic acid-3'-sulfate / Caffeic acid 3'-sulfate / caffeic acid-4-O-sulfate / 3'-Hydroxyphenylacetic acid / 3',4'-Dihydroxyphenylacetic acid / 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate / 3-(3',4'-Dihydroxyphenyl)propionic acid / 4'-Hydroxyphenylacetic acid / p-Hydroxybenzoic acid / 4-Hydroxyhippuric acid / 4-Hydroxybenzoic acid -3-sulfate / Catechol / 4-Hydroxymandelic acid / Benzoic acid / 3'-Methoxy-4'-hydroxyphenylacetic acid / 3-Hydroxybenzoic acid-4-sulfate / 3-Phenylpropionic acid / Phenylacetic acid / Protocatechuic acid / Caffeic acid / Caffeic acid sulfate | | Show Entry |
| Caffeic acid 4-O-glucoside | Not Available | PHUB000575 | 575 | 342.09508216 | C15H18O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | OHEYCHKLBCPRLZ-XJZYCVFKSA-N | | (2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid | 342.3 | 5.92e+00 g/l | -0.59 | -1.76 | InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10?,12-,13+,14-,15-/m1/s1 | OCC1O[C@@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.9810923549038426 | 3.2708950275765813 | | | | Show Entry |
| Caffeic acid ethyl ester | Not Available | PHUB000576 | 576 | 208.073558866 | C11H12O4 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | Ethyl 3,4-dihydroxycinnamate; Ethyl caffeate | | WDKYDMULARNCIS-GQCTYLIASA-N | | ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | 208.213 | 8.10e-01 g/l | 2.60 | -2.41 | InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ | CCOC(=O)\C=C\C1=CC(O)=C(O)C=C1 | -6.283759908269715 | 9.208644817342979 | | | | Show Entry |
| Caffeoyl aspartic acid | Not Available | PHUB000577 | 577 | 279.074287143 | C13H13NO6 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | N-[3',4'-Dihydroxy-(E)-cinnamoyl]-L-aspartic acid | | FKBRNPNAUOXZMQ-ZZXKWVIFSA-N | | 2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid | 279.248 | 4.21e-01 g/l | 1.13 | -2.82 | InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+ | OC(=O)CC(NC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O | -0.6974415872570686 | 3.4548791483286494 | Cocoa | | | Show Entry |
| Caffeoyl glucose | Not Available | PHUB000578 | 578 | 342.09508216 | C15H18O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | WQSDYZZEIBAPIN-SKTDOXOGSA-N | | (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | 342.3 | 6.98e+00 g/l | -0.70 | -1.69 | InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m0/s1 | OC[C@@H]1O[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O | -2.9810938220288765 | 9.207991379995423 | Blackcurrant | | | Show Entry |
| Caffeoyl tartaric acid | Not Available | PHUB000579 | 579 | 312.048131966 | C13H12O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | Caftaric acid | | SWGKAHCIOQPKFW-LOMYTOQZSA-N | | (2S,3S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid | 312.23 | 8.16e-01 g/l | 1.68 | -2.58 | InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m0/s1 | O[C@@H]([C@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O | -4.3456129955412335 | 2.9580286110976193 | | | | Show Entry |
| Caftaric acid | Not Available | PHUB000580 | 580 | 312.048131966 | C13H12O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 2-O-Caffeoyltartaric acid | | SWGKAHCIOQPKFW-DUXPYHPUSA-N | | 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid | 312.23 | 8.16e-01 g/l | 1.68 | -2.58 | InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+ | [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC(C(O)C(O)=O)C(O)=O | -4.3456129955412335 | 2.9580286110976193 | Grape / Grape juice / Grape wine / Lettuce / Red wine / Spinach | 3-(3'-Hydroxyphenyl)propionic acid / Benzoic acid | | Show Entry |
| Campesteryl ferulate | Not Available | PHUB000581 | 581 | 576.417860283 | C38H56O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | SWIWTAJTJOYCTB-GZTJUZNOSA-N | | 1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 576.862 | 7.41e-06 g/l | 7.93 | -7.89 | InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+ | COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=CC=C1O | -4.888809985284878 | 9.867762478436973 | | | | Show Entry |
| Cardanol [(15:1)-] | Not Available | PHUB000582 | 582 | 302.260965715 | C21H34O | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Anacardol; Ginkgol | | YLKVIMNNMLKUGJ-FPLPWBNLSA-N | | 3-[(8Z)-pentadec-8-en-1-yl]phenol | 302.502 | 3.38e-05 g/l | 8.76 | -6.95 | InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7- | CCCCCC\C=C/CCCCCCCC1=CC(O)=CC=C1 | -5.478421324745947 | 10.105147601678176 | | | | Show Entry |
| Catechol | Benzene-1,2-diol | PHUB000583 | 583 | 110.036779433 | C6H6O2 | Polyphenols | Miscellaneous polyphenols | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Miscellaneous polyphenol metabolites | 1,2-Dihydroxybenzene; benzene-1,2-diol; brenzcatechin; Hydroxyphenol; Pyrocatechol | | YCIMNLLNPGFGHC-UHFFFAOYSA-N | 120-80-9 | benzene-1,2-diol | 110.112 | 7.50e+01 g/l | 0.74 | -0.17 | InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H | OC1=C(O)C=CC=C1 | -6.287220763519361 | 9.342309260967141 | Coffee / Strawberry | | | Show Entry |
| Chicoric acid | Not Available | PHUB000584 | 584 | 474.07982602 | C22H18O12 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | Dicaffeoyl tartaric acid | | YDDGKXBLOXEEMN-QFZCZCNSSA-N | | (2S,3S)-2,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})butanedioic acid | 474.374 | 4.30e-02 g/l | 3.48 | -4.04 | InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1 | OC(=O)[C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)[C@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O | -6.2837625258906975 | 2.7169409199418117 | | | | Show Entry |
| 5-O-Caffeoylquinic acid | 5-Caffeoylquinic acid | PHUB000585 | 585 | 354.09508216 | C16H18O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 5-(3,4-Dihydroxycinnamoyl)quinic acid; 5-Caffeoylquinic acid; Chlorogenic acid; Neochlorogenic acid | | CWVRJTMFETXNAD-DUXPYHPUSA-N | 906-33-2 | 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid | 354.311 | 3.44e+00 g/l | 0.17 | -2.01 | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ | [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1CC(O)(CC(O)C1O)C(O)=O | -3.2318239809154075 | 3.3338531471838464 | Apple / Apple cider / Apple juice / Apricot / Blackberry / Blackcurrant / Blueberry / Broccoli / Carrot / Cherry tomato / Cider / Coffee / Eggplant / European cranberry / European plum / Globe artichoke / Green tea / Lettuce / Mate / Olive, black / Peach / Pear / Potato / Roasted coffee / Strawberry / Sweet cherry / Tomato | 3-(3'-Hydroxyphenyl)propionic acid / 3-Hydroxybenzoic acid / 3-Hydroxyhippuric acid / Benzoic acid / Caffeic acid / Dihydrocaffeic acid / Ferulic acid / Hippuric acid / Isoferulic acid / 5-O-Caffeoylquinic acid | | Show Entry |
| Cinnamic acid | Cinnamic acid | PHUB000586 | 586 | 148.052429498 | C9H8O2 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3-Prenylacrylic acid; trans-cinnamic acid | | WBYWAXJHAXSJNI-VOTSOKGWSA-N | 621-82-9, 140-10-3 | (2E)-3-phenylprop-2-enoic acid | 148.161 | 6.18e-01 g/l | 2.38 | -2.38 | InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ | OC(=O)\C=C\C1=CC=CC=C1 | | 4.31718769332087 | American cranberry / Olive, black / Olive, green / Strawberry | Cinnamic acid | | Show Entry |
| Cinnamoyl glucose | Not Available | PHUB000587 | 587 | 310.10525292 | C15H18O7 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | POOVYWIYTSHEES-XMEJZXEJSA-N | | (2S,3S,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate | 310.302 | 9.42e+00 g/l | -0.40 | -1.52 | InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15-/m0/s1 | OC[C@@H]1O[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=CC=C2)[C@H](O)[C@H]1O | -2.981079852824804 | 11.30168425282899 | | | | Show Entry |
| Coumaric acid (m-) | 3'-hydroxycinnamic acid | PHUB000588 | 588 | 164.047344118 | C9H8O3 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3-(3-hydroxyphenyl)acrylic acid; 3-coumaric acid; 3-Hydroxycinnamic acid; trans-3-coumaric acid | | KKSDGJDHHZEWEP-SNAWJCMRSA-N | 588-30-7 | (2E)-3-(3-hydroxyphenyl)prop-2-enoic acid | 164.16 | 1.04e+00 g/l | 1.71 | -2.20 | InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ | OC(=O)\C=C\C1=CC(O)=CC=C1 | -5.971942929194903 | 3.8229114681096656 | Blackberry / Blueberry / Broccoli / Cider / Coffee / Grapes / Lettuce / Olive, black / Olive, green / Spinach | 3-Hydroxyhippuric acid / Coumaric acid-3'-glucuronide | | Show Entry |
| Coumaric acid (o-) | 2’-hydroxycinnamic acid | PHUB000589 | 589 | 164.047344118 | C9H8O3 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 2-Hydroxycinnamic acid; 3-(2-hydroxyphenyl)acrylic acid; trans-2-coumaric acid; trans-2-hydroxycinnamic acid | | PMOWTIHVNWZYFI-AATRIKPKSA-N | 614-60-8 | (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid | 164.16 | 1.15e+00 g/l | 1.90 | -2.15 | InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ | OC(=O)\C=C\C1=C(O)C=CC=C1 | -6.042883115419331 | 3.845591042532155 | American cranberry / Apple / Apple juice / Olive, black / Olive, green | | | Show Entry |
| Coumaric acid (p-) | 4'-hydroxycinnamic acid | PHUB000590 | 590 | 164.047344118 | C9H8O3 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | (4-hydroxyphenyl)acrylic acid; 4-coumaric acid; 4-Hydroxycinnamic acid; p-coumaric acid; trans-4-hydroxycinnamic acid | | NGSWKAQJJWESNS-ZZXKWVIFSA-N | 501-98-4 | (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid | 164.16 | 1.02e+00 g/l | 1.74 | -2.21 | InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ | OC(=O)\C=C\C1=CC=C(O)C=C1 | -5.954717586543568 | 3.810198948389013 | American cranberry / Apple / Apple cider / Apple juice / Beer / Blackberry / Coffee / European cranberry / Olive, black / Olive, green / Orange juice / Peanut / Strawberry / Tomato / Wheat bread | 3-Phenylpropionic acid / Benzoic acid / Coumaric acid-4'-O-glucuronide / Coumaric acid-4'-sulfate / Coumaric acid sulfoglucuronide (p-) / Hippuric acid / Phloretic acid / p-Hydroxybenzoic acid / Coumaric acid (p-) | | Show Entry |
| Coumaric acid-4'-O-glucoside | Not Available | PHUB000591 | 591 | 326.10016754 | C15H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 4-hydroxy-cinnamic acid-4-O-glucoside; trans-Coumaric acid glucoside | | LJFYQZQUAULRDF-FDGSXQGBSA-N | | (2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid | 326.301 | 5.08e+00 g/l | -0.35 | -1.81 | InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10-,12-,13+,14-,15-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092343686506 | 3.531352886083869 | | | | Show Entry |
| Coumaric acid ethyl ester (p-) | Not Available | PHUB000592 | 592 | 192.078644246 | C11H12O3 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | ZOQCEVXVQCPESC-VMPITWQZSA-N | | ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | 192.214 | 1.08e+00 g/l | 3.07 | -2.25 | InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+ | [H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OCC | -5.954730954072977 | 9.398663017677137 | | | | Show Entry |
| Coumaroyl glucose (p-) | Not Available | PHUB000593 | 593 | 326.10016754 | C15H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | DSNCQKUYZOSARM-AIABZAGBSA-N | | (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | 326.301 | 8.20e+00 g/l | -0.51 | -1.60 | InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m0/s1 | OC[C@@H]1O[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O | -2.9810938220288765 | 9.397567602150882 | Strawberry | | | Show Entry |
| Coumaroyl glycolic acid (p-) | Not Available | PHUB000594 | 594 | 222.052823422 | C11H10O5 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | RMPWEBYRPJQKNT-ZZXKWVIFSA-N | | 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid | 222.196 | 3.71e-01 g/l | 2.43 | -2.78 | InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+ | OC(=O)COC(=O)\C=C\C1=CC=C(O)C=C1 | -5.954732444560504 | 3.5191941612554594 | | | | Show Entry |
| Coumaroyl malic acid (p-) | Not Available | PHUB000595 | 595 | 280.058302726 | C13H12O7 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | QVPHNABUSKBIMG-ZZXKWVIFSA-N | | 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid | 280.232 | 1.42e-01 g/l | 1.64 | -3.29 | InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+ | OC(=O)CC(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O | -5.954733338576972 | 3.328720778262075 | | | | Show Entry |
| Coumaroyl tartaric acid (p-) | Not Available | PHUB000596 | 596 | 296.053217346 | C13H12O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | coutaric acid | | INYJZRKTYXTZHP-ZZXKWVIFSA-N | | 2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid | 296.231 | 8.63e-01 g/l | 1.49 | -2.54 | InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+ | [H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC(C(O)C(O)=O)C(O)=O | -4.345612995541209 | 3.151380429466035 | Grape | | | Show Entry |
| Coumaroyl tyrosine (p-) | Not Available | PHUB000597 | 597 | 327.110672651 | C18H17NO5 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | trans-Dideoxyclovamide | | LEEDEKWKJVUWGA-BJMVGYQFSA-N | | 3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid | 327.336 | 2.43e-02 g/l | 2.35 | -4.13 | InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+ | OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1 | -0.6926163686548569 | 3.6323825558986464 | Cocoa / Cocoa bean | | | Show Entry |
| Coumaroylquinic acid (p-) | Not Available | PHUB000598 | 598 | 338.10016754 | C16H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | XWRHBGVVCOSNKO-KOLZQLRYSA-N | | (3S,5S)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 338.312 | 3.54e+00 g/l | 0.12 | -1.98 | InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14?,16?/m0/s1 | O[C@H]1CC(O)(C[C@H](O)C1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O | -3.2461604273068594 | 3.401442035671778 | Apple / Apple cider / Apple juice / Blueberry | | | Show Entry |
| Danielone | Not Available | PHUB000599 | 599 | 212.068473486 | C10H12O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 2,4'-dihydroxy-3',5'-dimethoxyacetophenone; 3',5'-dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone; α-Hydroxyacetosyringone | | ZTBAPEIDNUHRNC-UHFFFAOYSA-N | 90426-22-5 | 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one | 212.201 | 3.78e+00 g/l | 0.63 | -1.75 | InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3 | COc1cc(cc(OC)c1O)C(=O)CO | -3.332299526349352 | 7.623166399673008 | Papaya | | | Show Entry |
| 5,5'-Diferulic acid | Not Available | PHUB000600 | 600 | 386.10016754 | C20H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | LBQZVWQOPFFQJI-GGWOSOGESA-N | | (2E)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}prop-2-enoic acid | 386.356 | 1.12e-02 g/l | 2.99 | -4.54 | InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+ | COC1=C(O)C(=CC(\C=C\C(O)=O)=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O | -4.596798124256282 | 3.113179165520272 | Barley / Common wheat / Corn / Oat | 5,5'-Dicaffeic acid / 5,5'-Dihydroferulic acid / Caffeic acid-5-5-dihydrocaffeic acid / Ferulic acid-5-5-caffeic acid / Ferulic acid-5-5-dihydroferulic acid | | Show Entry |
| 8,5'-Diferulic acid | Not Available | PHUB000601 | 601 | 386.10016754 | C20H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | DEPVSDIYICBTJE-SITOFEAGSA-N | | (2E)-2-[5-(2-carboxyeth-1-en-1-yl)-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | 386.356 | 1.74e-02 g/l | 3.11 | -4.35 | InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8+ | [H]C(=C([H])C1=CC(\C(=C(\[H])C2=CC(OC)=C(O)C=C2)C(O)=O)=C(O)C(OC)=C1)C(O)=O | -4.595257607728987 | 2.932811383225274 | | | | Show Entry |
| 8-O-4'-Diferulic acid | Not Available | PHUB000602 | 602 | 386.10016754 | C20H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 8-O-4 Diferulic acid | | GGCXWTMEZZGUFT-ZMCAKAGVSA-N | | (2Z)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | 386.356 | 1.03e-02 g/l | 3.44 | -4.58 | InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5+,18-11- | COC1=CC(\C=C(/OC2=CC=C(\C=C\C(O)=O)C=C2OC)C(O)=O)=CC=C1O | -4.509818330000829 | 2.7971322420808127 | Barley / Oat | | | Show Entry |
| Dicaffeoylquinic acid | Not Available | PHUB000603 | 603 | 516.126776213 | C25H24O12 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | YDDUMTOHNYZQPO-KDBOUVDRSA-N | | (1S,3S,4R,5S)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid | 516.455 | 1.37e-01 g/l | 2.07 | -3.58 | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m0/s1 | O[C@H]1C[C@@](C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O | -3.23256292481747 | 3.184533116763618 | | | | Show Entry |
| Dihydrocaffeic acid | 3-(3',4'-dihydroxyphenyl)propanoic acid | PHUB000604 | 604 | 182.057908802 | C9H10O4 | Polyphenols | Phenolic acids | Phenolic acids subclass not specified | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 2,3-Dihydrocaffeic acid; 3-(3,4-dihydroxyphenyl)propanoic acid; 3-(3,4-dihydroxyphenyl)propionic acid; 3-(3',4'-Dihydroxyphenyl)propionic acid; 3,4-dihydroxy-dihydrocinnamic acid; 3,4-dihydroxybenzenepropanoic acid; hydrocaffeic acid | | DZAUWHJDUNRCTF-UHFFFAOYSA-N | 1078-61-1 | 3-(3,4-dihydroxyphenyl)propanoic acid | 182.175 | 2.62e+00 g/l | 1.04 | -1.84 | InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) | OC(=O)CCC1=CC(O)=C(O)C=C1 | -6.289086658260411 | 3.8379150142223004 | Blueberry / Broccoli / Cider / Coffee / Common wheat / Corn / Grapes / Lemon / Lettuce / Lime / Olive, black / Olive, green / Spinach / Wheat bread | 3-(3'-Hydroxyphenyl)propionic acid / Dihydrocaffeic acid-3'-O-glucuronide / Dihydrocaffeic acid-4'-O-glucuronide / Dihydrocaffeic acid-4'-sulfate / Dihydroferulic acid / Ferulic acid-4'-sulfate / Isoferulic acid / Isoferulic acid-3'-sulfate / Vanillic acid | | Show Entry |
| Phloretic acid | 3-(4'-hydroxyphenyl)propanoic acid | PHUB000605 | 605 | 166.062994182 | C9H10O3 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(4-Hydroxyphenyl)propanoic acid; 3-(4'-Hydroxyphenyl)propionic acid; 4-Hydroxy-dihydrocinnamic acid; 4-Hydroxyphenylpropionic acid; Dihydro-p-coumaric acid; m-hydroxy-dihydrocinnamic acid; m-hydroxy-hydrocinnamic acid; p-Hydroxyphenylpropanoate | | NMHMNPHRMNGLLB-UHFFFAOYSA-N | 501-97-3 | 3-(4-hydroxyphenyl)propanoic acid | 166.176 | 2.71e+00 g/l | 1.15 | -1.79 | InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) | OC(=O)CCC1=CC=C(O)C=C1 | -5.958297991799354 | 4.214213970870649 | Olive, black / Olive, green | | | Show Entry |
| Eugenol | Not Available | PHUB000606 | 606 | 164.083729626 | C10H12O2 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 2-Methoxy-4-prop-2-enylbenzene; 4-Allylguaiacol; Eugenic acid | | RRAFCDWBNXTKKO-UHFFFAOYSA-N | | 2-methoxy-4-(prop-2-en-1-yl)phenol | 164.204 | 1.44e+00 g/l | 2.66 | -2.06 | InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 | COC1=CC(CC=C)=CC=C1O | -4.892303223457161 | 9.941818320747016 | Banana / Cassia cinnamon / Cinnamon / Cloves / Coriander / Nutmeg / Sweet basil / Sweet marjoram | | | Show Entry |
| Ferulaldehyde | Not Available | PHUB000607 | 607 | 178.062994182 | C10H10O3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 4-Hydroxy-3-methoxycinnamaldehyde; Coniferilaldehyde | | DKZBBWMURDFHNE-NSCUHMNNSA-N | | (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal | 178.187 | 1.47e+00 g/l | 2.22 | -2.08 | InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ | COC1=C(O)C=CC(\C=C\C=O)=C1 | -4.2891797272383405 | 9.515601076850212 | | | | Show Entry |
| Ferulic acid | 4’-hydroxy-3’-methoxycinnamic acid | PHUB000608 | 608 | 194.057908802 | C10H10O4 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3-(4-hydroxy-3-methoxyphenyl)acrylic acid; 3-Methoxy-4-hydroxycinnamic acid; 4-Hydroxy-3-methoxycinnamic acid; 4’-hydroxy-3’-methoxycinnamic acid; trans-ferulic acid | | KSEBMYQBYZTDHS-HWKANZROSA-N | 537-98-4 | (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | 194.186 | 9.06e-01 g/l | 1.58 | -2.33 | InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ | COC1=C(O)C=CC(\C=C\C(O)=O)=C1 | -4.893961534479146 | 3.5753044752877954 | American cranberry / Apple juice / Beer / Bilberry / Black mulberry / Blackberry / Blueberry / Broccoli / Cocoa bean / Coffee / Common bean / Common walnut / Common wheat / Corn / Date / Eggplant / European cranberry / Fennel / Grapefruit / Hard wheat / Olive, black / Olive, green / Orange juice / Rapeseed / Red raspberry / Rice / Rosemary / Rye bread / Spinach / Strawberry / Sweet orange / Tarragon / Tomato / White wine | 3-(3'-Hydroxyphenyl)propionic acid / 3',4'-Dihydroxyphenylacetic acid / veratric acid / 3-Hydroxybenzoic acid / 3-Phenylpropionic acid / Dihydrocaffeic acid / Dihydroferulic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Ferulic acid sulfoglucuronide / Feruloylglycine / Hippuric acid / Vanillic acid / Vanilloyl-glycine / Phloretic acid / p-Hydroxybenzoic acid / Protocatechuic acid / Sinapic acid-O-sulfate / Dihydroferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-sulfate / Dihydrocaffeic acid-3-sulfate / Ferulic acid / Ferulic acid glucuronide | | Show Entry |
| Ferulic acid-4'-O-glucoside | Not Available | PHUB000609 | 609 | 356.110732224 | C16H20O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | trans-Ferulic acid glucoside | | IEMIRSXOYFWPFD-AIQOBFMNSA-N | | (2E)-3-(3-methoxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid | 356.327 | 4.91e+00 g/l | -0.29 | -1.86 | InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m0/s1 | COC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CC(\C=C\C(O)=O)=C1 | -2.9810923549072026 | 3.3812605349989755 | | | | Show Entry |
| Feruloyl glucose | Not Available | PHUB000610 | 610 | 356.110732224 | C16H20O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | ADHNTNYEJYJUCU-ZSJFXSENSA-N | | (3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 356.327 | 5.59e+00 g/l | -0.44 | -1.80 | InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-15-14(21)13(20)11(7-17)24-16(15)22/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16?/m1/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1 | -2.981079852824804 | 9.852013844288805 | | | | Show Entry |
| Feruloyl tartaric acid | Not Available | PHUB000611 | 611 | 326.063782031 | C14H14O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | Fertaric acid | | XIWXUSFCUBAMFH-SCBUBVSKSA-N | | (2S,3S)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid | 326.257 | 6.39e-01 g/l | 1.36 | -2.71 | InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m0/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)=C1 | -4.3456129955412335 | 2.951276504214371 | | | | Show Entry |
| Gallic aldehyde | Not Available | PHUB000612 | 612 | 154.026608673 | C7H6O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 3,4,5-Trihydroxybenzoic aldehyde | | RGZHEOWNTDJLAQ-UHFFFAOYSA-N | | 3,4,5-trihydroxybenzaldehyde | 154.121 | 6.81e+00 g/l | 0.73 | -1.35 | InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H | OC1=CC(C=O)=CC(O)=C1O | -6.032416396166855 | 6.962812589931787 | | | | Show Entry |
| Gentisyl alcohol | Not Available | PHUB000613 | 613 | 140.047344118 | C7H8O3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 2,5-Dihydrobenzyl alcohol; Gentisin alcohol | | PUZSUVGRVHEUQO-UHFFFAOYSA-N | | 2-(hydroxymethyl)benzene-1,4-diol | 140.138 | 3.65e+01 g/l | -0.27 | -0.58 | InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2 | OCC1=CC(O)=CC=C1O | -2.9568217452836736 | 9.720024764781542 | | | | Show Entry |
| Gingerdione ([6]-) | Not Available | PHUB000614 | 614 | 292.167459253 | C17H24O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | PNKMFYBIRZAWQN-OWBHPGMISA-N | | (4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one | 292.375 | 4.50e-02 g/l | 3.72 | -3.81 | InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-12,18,20H,3-7,9H2,1-2H3/b14-12- | CCCCC\C(O)=C\C(=O)CCC1=CC(OC)=C(O)C=C1 | -4.830173673721828 | 9.179418969964066 | | | | Show Entry |
| Gingerenone A | Not Available | PHUB000615 | 615 | 356.162373873 | C21H24O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | FWDXZNKYDTXGOT-GQCTYLIASA-N | | (4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one | 356.418 | 3.60e-03 g/l | 4.24 | -5.00 | InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+ | COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC=C1O | -4.333693246420182 | 9.778192319167099 | | | | Show Entry |
| Gingerol ([6]-) | Not Available | PHUB000616 | 616 | 294.183109317 | C17H26O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one | | NLDDIKRKFXEWBK-AWEZNQCLSA-N | | (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one | 294.391 | 7.96e-02 g/l | 3.45 | -3.57 | InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 | CCCCC[C@H](O)CC(=O)CCC1=CC=C(O)C(OC)=C1 | -2.7614721709918255 | 9.94587314690063 | | | | Show Entry |
| Homovanillic acid | 4'-hydroxy-3'-methoxyphenylacetic acid | PHUB000617 | 617 | 182.057908802 | C9H10O4 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | (4-Hydroxy-3-methoxyphenyl)acetic acid; 3-Methoxy-4-hydroxyphenylacetate; 3-Methoxy-4-hydroxyphenylacetic acid; 3'-Methoxy-4'-hydroxyphenylacetic acid; 4-hydroxy-3-methoxyphanylethanoic acid; 4-Hydroxy-3-methoxyphenylacetic acid | | QRMZSPFSDQBLIX-UHFFFAOYSA-N | 306-08-1 | 2-(4-hydroxy-3-methoxyphenyl)acetic acid | 182.175 | | | | InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) | COC1=CC(CC(O)=O)=CC=C1O | -4.892538176084046 | 3.7448569898637887 | Olive, black / Olive, green | | | Show Entry |
| Homoveratric acid | 3,4-Dimethoxyphenylacetic acid | PHUB000618 | 618 | 196.073558866 | C10H12O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | 2-(3,4-dimethoxyphenyl)acetic acid; 3,4-Dimethoxybenzeneacetic acid; 3,4-Dimethoxyphenylacetic acid | | WUAXWQRULBZETB-UHFFFAOYSA-N | | 2-(3,4-dimethoxyphenyl)acetic acid | 196.202 | 1.21e+00 g/l | 1.58 | -2.21 | InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) | COC1=CC=C(CC(O)=O)C=C1OC | -4.5925778261371315 | 3.861393687418164 | | Orange flavanones | | Show Entry |
| Hydroxycaffeic acid | Not Available | PHUB000619 | 619 | 196.037173358 | C9H8O5 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | RHGWNBSOWGUGPA-DUXPYHPUSA-N | | (2E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid | 196.158 | 1.43e+00 g/l | 1.48 | -2.14 | InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)/b4-2+ | [H]\C(=C(\[H])C1=C(O)C(O)=C(O)C=C1)C(O)=O | -5.978656611834138 | 3.1850928805181913 | | | | Show Entry |
| Isochlorogenic acid b | Not Available | PHUB000620 | 620 | 514.147511657 | C26H26O11 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | KWDHTKPGVPXTCW-OKXQOVHHSA-N | | (1R,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxy-1-methylcyclohexane-1-carboxylic acid | 514.483 | 2.83e-02 g/l | 2.57 | -4.26 | InChI=1S/C26H26O11/c1-26(25(34)35)12-20(31)24(37-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)36-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t20-,21-,24-,26-/m1/s1 | C[C@]1(C[C@@H](O)[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O | -3.2132830098053087 | 3.857039072417818 | | | | Show Entry |
| Isoeugenol | Not Available | PHUB000621 | 621 | 164.083729626 | C10H12O2 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 4-Propenylguaiacol | | BJIOGJUNALELMI-ONEGZZNKSA-N | | 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol | 164.204 | 1.36e+00 g/l | 2.79 | -2.08 | InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ | COC1=CC(\C=C\C)=CC=C1O | -4.8937792336789006 | 10.013922795139589 | | | | Show Entry |
| Isoferulic acid | 3’-Hydroxy-4’-methoxycinnamic acid | PHUB000622 | 622 | 194.057908802 | C10H10O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3-(3-hydroxy-4-methoxyphenyl)acrylic acid; 3-hydroxy-4-methoxycinnamic acid; hesperetate; Hesperetic acid | | QURCVMIEKCOAJU-HWKANZROSA-N | 537-73-5 | (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid | 194.186 | 8.71e-01 g/l | 1.56 | -2.35 | InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ | COC1=C(O)C=C(\C=C\C(O)=O)C=C1 | -4.889780750650177 | 3.5754283041637582 | | Caffeic acid / 5-O-Caffeoylquinic acid / Dihydrocaffeic acid / Orange flavanones / Cocoa Flavan-3-ols / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Globe artichoke (Poly)phenols / Tomato (Poly)phenols / Blueberry (Poly)phenols / Cranberry (Poly)phenols / Rosemary tea (poly)phenols / Yerba mate Chlorogenic acids | | Show Entry |
| Melilotic acid | Not Available | PHUB000623 | 623 | 166.062994182 | C9H10O3 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Not Available | Not Available | Not Available | 3-(2-Hydroxyphenyl)propionic acid; Dihydro-o-coumaric acid; o-Hydrocoumaric acid | | CJBDUOMQLFKVQC-UHFFFAOYSA-N | | 3-(2-hydroxyphenyl)propanoic acid | 166.176 | 2.76e+00 g/l | 1.12 | -1.78 | InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) | OC(=O)CCC1=CC=CC=C1O | -6.00242095777374 | 4.216609444542158 | | | | Show Entry |
| Methoxyphenylacetic acid | Not Available | PHUB000624 | 624 | 166.062994182 | C9H10O3 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Not Available | Not Available | Not Available | | | DIWVBIXQCNRCFE-UHFFFAOYSA-N | | 2-methoxy-2-phenylacetic acid | 166.176 | 1.06e+01 g/l | 0.77 | -1.20 | InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11) | COC(C(O)=O)C1=CC=CC=C1 | -4.225182669327596 | 3.861250005322003 | Olive, black | | | Show Entry |
| Neochlorogenic acid | Not Available | PHUB000625 | 625 | 354.09508216 | C16H18O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 3-Caffeoylquinic acid | | CWVRJTMFETXNAD-DUXPYHPUSA-N | | 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid | 354.311 | 3.44e+00 g/l | 0.17 | -2.01 | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ | [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1CC(O)(CC(O)C1O)C(O)=O | -3.2318239809154075 | 3.3338531471838464 | Apricot / Sweet cherry | | | Show Entry |
| Paeonol | Not Available | PHUB000626 | 626 | 166.062994182 | C9H10O3 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Not Available | Not Available | Not Available | 2'-Hydroxy-4'-methoxyacetophenone | | UILPJVPSNHJFIK-UHFFFAOYSA-N | | 1-(2-hydroxy-4-methoxyphenyl)ethan-1-one | 166.176 | 2.98e+00 g/l | 1.60 | -1.75 | InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 | COC1=CC=C(C(C)=O)C(O)=C1 | -4.847337048730731 | 9.054082275513046 | | | | Show Entry |
| Paradol ([6]-) | Not Available | PHUB000627 | 627 | 278.188194697 | C17H26O3 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Not Available | Not Available | Not Available | | | CZNLTCTYLMYLHL-UHFFFAOYSA-N | | 1-(4-hydroxy-3-methoxyphenyl)decan-3-one | 278.392 | 1.13e-02 g/l | 4.89 | -4.39 | InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3 | CCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1 | -4.890618725191209 | 9.945876306662475 | | | | Show Entry |
| Phenethyl alcohol | Not Available | PHUB000628 | 628 | 122.073164942 | C8H10O | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | Benzyl alcohol; beta-Hydroxyethylbenzene | | WRMNZCZEMHIOCP-UHFFFAOYSA-N | | 2-phenylethan-1-ol | 122.167 | 1.13e+01 g/l | 1.51 | -1.03 | InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 | OCCC1=CC=CC=C1 | -2.4130330705294574 | 15.88195457126324 | | | | Show Entry |
| Phenethyl caffeate | Not Available | PHUB000629 | 629 | 284.104858995 | C17H16O4 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Not Available | Not Available | Not Available | | | SWUARLUWKZWEBQ-VQHVLOKHSA-N | | 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | 284.311 | 6.29e-02 g/l | 3.65 | -3.66 | InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ | [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OCCC1=CC=CC=C1 | -6.283759959158109 | 9.208642931081249 | | | | Show Entry |
| Prenyl caffeate | Not Available | PHUB000630 | 630 | 248.104858995 | C14H16O4 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Not Available | Not Available | Not Available | | | TTYOHMFLCXENHR-GQCTYLIASA-N | | 3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | 248.278 | 1.57e-01 g/l | 3.24 | -3.20 | InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+ | CC(C)=CCOC(=O)\C=C\C1=CC=C(O)C(O)=C1 | -6.283760878432917 | 9.208618521642132 | | | | Show Entry |
| Protocatechuic aldehyde | Not Available | PHUB000631 | 631 | 138.031694053 | C7H6O3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 3,4-Dihydroxybenzoic aldehyde | | IBGBGRVKPALMCQ-UHFFFAOYSA-N | | 3,4-dihydroxybenzaldehyde | 138.122 | 1.43e+01 g/l | 0.89 | -0.99 | InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H | OC1=CC=C(C=O)C=C1O | -6.3251866246434325 | 7.459808177531965 | | | | Show Entry |
| Pyrogallol | 1,2,3-Trihydroxybenzene | PHUB000632 | 632 | 126.031694053 | C6H6O3 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 1,2,3-Benzenetriol; 1,2,3-benzoltriol; 1,2,3-trihydroxyphenol; Pyrogallic acid | | WQGWDDDVZFFDIG-UHFFFAOYSA-N | 87-66-1 | benzene-1,2,3-triol | 126.111 | 5.18e+01 g/l | 0.34 | -0.39 | InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H | OC1=CC=CC(O)=C1O | -5.994542281888425 | 8.937265402300763 | | Pyrogallol-2-O-sulfate | | Show Entry |
| Quinic acid | Not Available | PHUB000633 | 633 | 192.063388106 | C7H12O6 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | AAWZDTNXLSGCEK-RKGSPJAZSA-N | | (1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid | 192.167 | 7.65e+02 g/l | -2.46 | 0.60 | InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4?,5-,7+/m1/s1 | OC1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O | -3.23110633565766 | 3.461222738658171 | Apple / Banana / Bell pepper (Capsicum annuum, mild varieties) / Blueberry / Carrot / Cider / Coffee / German camomile / Mango / Papaya / Pineapple | Hippuric acid | | Show Entry |
| Rosmarinic acid | Rosmarinic acid | PHUB000634 | 634 | 360.084517475 | C18H16O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | DOUMFZQKYFQNTF-GIZXNFQBSA-N | | (2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid | 360.318 | 4.07e-02 g/l | 2.57 | -3.95 | InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1 | OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1 | -6.283762279508309 | 3.1312932183061957 | Common oregano / Common sage / Common thyme / Mint / Peppermint / Rosemary / Sweet basil | caffeic acid-4-O-sulfate / Ferulic acid-4'-sulfate / Caffeic acid / 3-(3'-Hydroxyphenyl)propionic acid / Coumaric acid (m-) / m-coumaric acid 3-O-sulfate / Rosmarinic acid / 3,3'-Dimethoxyrosmarinic acid-4-glucuronide / 3'-Methoxyrosmarinic acid-4'-glucuronide / Dimethoxyrosmarinic acid-sulfate / 3',4-Dimethoxyrosmarinic acid / 3,4'-Dimethoxyrosmarinic acid-4-glucuronide / Methoxyrosmarinic acid-sulfate | | Show Entry |
| Schottenol ferulate | Not Available | PHUB000635 | 635 | 590.433510348 | C39H58O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | BGOCOVGWMXAQCQ-VYVGHQJLSA-N | | (1S,7R,9aR,11aS)-1-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 590.889 | 8.29e-06 g/l | 9.18 | -7.85 | InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,14,17-18,23,25-26,28-30,32-34,40H,8-9,12-13,15-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29?,30+,32-,33?,34?,38+,39-/m0/s1 | CC[C@@H](CC[C@H](C)[C@@H]1CCC2C3=CCC4C[C@@H](CC[C@@]4(C)C3CC[C@@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C | -4.888802916070585 | 9.86776438324966 | | | | Show Entry |
| Shogaol ([6]-) | Not Available | PHUB000636 | 636 | 276.172544633 | C17H24O3 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Not Available | Not Available | Not Available | | | OQWKEEOHDMUXEO-FPLPWBNLSA-N | | (4Z)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one | 276.376 | 8.88e-03 g/l | 4.95 | -4.49 | InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7- | [H]\C(CCCCC)=C(/[H])C(=O)CCC1=CC(OC)=C(O)C=C1 | -4.4545534329251115 | 9.945866637773328 | | | | Show Entry |
| Sinapaldehyde | Not Available | PHUB000637 | 637 | 208.073558866 | C11H12O4 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Not Available | Not Available | Not Available | (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde; (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal; (E)-sinapaldehyde; (E)-sinapoyl aldehyde; Sinapoyl aldehyde; sinapyl aldehyde | | CDICDSOGTRCHMG-ONEGZZNKSA-N | 4206-58-0 | (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal | 208.213 | 6.79e-01 g/l | 2.22 | -2.49 | InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ | COC1=CC(\C=C\C=O)=CC(OC)=C1O | -4.244769839011704 | 8.935577431356307 | Whisky | | | Show Entry |
| Sinapic acid | 3',5'-Dimethoxy-4'-hydroxycinnamic acid | PHUB000638 | 638 | 224.068473486 | C11H12O5 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3,5-Dimethoxy-4-hydroxycinnamic acid; Sinapate; Sinapinic acid; Synapoic acid | | PCMORTLOPMLEFB-ONEGZZNKSA-N | | (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid | 224.212 | 6.31e-01 g/l | 1.63 | -2.55 | InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ | COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O | -4.6047167103077165 | 3.414650379012406 | American cranberry / Beer / Cranberry / Olive, black / Olive, green / Orange juice / Rapeseed / Vinegar / White wine | Sinapic acid O-glucuronide / Sinapic acid-O-sulfate | | Show Entry |
| Sinapine | Not Available | PHUB000639 | 639 | 310.164899297 | C16H24NO5 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 4-Hydroxy-3,5-dimethoxycinnamate choline; Sinapic acid choline ester | | HUJXHFRXWWGYQH-UHFFFAOYSA-O | | (2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium | 310.369 | 1.41e-02 g/l | -0.93 | -4.39 | InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 | COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O | -4.602090062685847 | 9.288740484436033 | Rapeseed | | | Show Entry |
| Sitostanyl ferulate | Not Available | PHUB000640 | 640 | 592.449160412 | C39H60O4 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | RAKOKKNCCBUUMP-PSYAQTGMSA-N | | (1S,7R,9aR,11aS)-1-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 592.905 | 4.39e-06 g/l | 8.26 | -8.13 | InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29?,30+,31?,32-,33?,34?,38+,39-/m0/s1 | CC[C@@H](CC[C@H](C)[C@@H]1CCC2C3CCC4C[C@@H](CC[C@@]4(C)C3CC[C@@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C | -4.888802912333213 | 9.867764383831734 | | | | Show Entry |
| Sitosterol ferulate | Not Available | PHUB000641 | 641 | 590.433510348 | C39H58O4 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | ROUSJNZGMHNWOS-ZJNSRLKFSA-N | | (1S,7R,9aS,11aS)-1-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 590.889 | 7.34e-06 g/l | 8.42 | -7.91 | InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,30+,31?,32-,33?,34?,38+,39-/m0/s1 | CC[C@@H](CC[C@H](C)[C@@H]1CCC2C3CC=C4C[C@@H](CC[C@@]4(C)C3CC[C@@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C | -4.888809985284878 | 9.867762478436973 | | | | Show Entry |
| Stigmastanol ferulate | Not Available | PHUB000642 | 642 | 592.449160412 | C39H60O4 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | RAKOKKNCCBUUMP-PSYAQTGMSA-N | | (1S,7R,9aR,11aS)-1-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 592.905 | 4.39e-06 g/l | 8.26 | -8.13 | InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29?,30+,31?,32-,33?,34?,38+,39-/m0/s1 | CC[C@@H](CC[C@H](C)[C@@H]1CCC2C3CCC4C[C@@H](CC[C@@]4(C)C3CC[C@@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C | -4.888802912333213 | 9.867764383831734 | | | | Show Entry |
| Subaphyllin | Not Available | PHUB000643 | 643 | 264.147392512 | C14H20N2O3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Feruoylputrescine | | SFUVCMKSYKHYLD-FNORWQNLSA-N | | (2E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid | 264.325 | 1.33e-01 g/l | 1.66 | -3.30 | InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+ | [H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(O)=NCCCCN | 10.409410734108118 | 4.688697597670118 | | | | Show Entry |
| Syringaldehyde | Not Available | PHUB000644 | 644 | 182.057908802 | C9H10O4 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Not Available | Not Available | Not Available | 3,5-Dimethoxy-4-hydroxybenzoic aldehyde | | KCDXJAYRVLXPFO-UHFFFAOYSA-N | 134-96-3 | 4-hydroxy-3,5-dimethoxybenzaldehyde | 182.175 | 3.68e+00 g/l | 1.33 | -1.69 | InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 | COC1=CC(C=O)=CC(OC)=C1O | -4.6076316073321335 | 7.243570534496414 | Whisky | | | Show Entry |
| Vanillin | 4-hydroxy-3-methoxybenzaldehyde | PHUB000645 | 645 | 152.047344118 | C8H8O3 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Not Available | Not Available | Not Available | 3-Methoxy-4-hydroxybenzaldehyde; 4-Hydroxy-3-methoxy-benzoic aldehyde; 4-Hydroxy-3-methoxybenzaldehyde; Methylprotocatechuic aldehyde; p-Vanillin; Vanillic aldehyde | | MWOOGOJBHIARFG-UHFFFAOYSA-N | 121-33-5 | 4-hydroxy-3-methoxybenzaldehyde | 152.149 | 5.05e+00 g/l | 1.31 | -1.48 | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 | COC1=CC(C=O)=CC=C1O | -4.895506955382694 | 7.807246236597697 | Vanilla / Whisky | Vanillin 4-sulfate / Vanillin-4-glucuronide | | Show Entry |
| Verbascoside | Not Available | PHUB000646 | 646 | 624.205420459 | C29H36O15 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 2-(3,4-dihydroxyphenyl)ethyl 3-O-(α-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl; 2-(3,4-Dihydroxyphenylethyl) 1-O-a-l-rhamnopyranosyl-(1-3)-b-d-(4-O-caffeyl) glucopyranoside; Acteoside; Hydroxytyrosol 1-glycosides; 1-O-[α-L-Rhamnopyranosyl-(1→3)-[3,4-dihydroxy-E-cinnamoyl-(→4)]-β-D-glu; Kusaginin | | FBSKJMQYURKNSU-YHMBLVDVSA-N | 61276-17-3 | (2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | 624.592 | 9.66e-01 g/l | 1.09 | -2.81 | InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1 | C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H](CO)[C@@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O | -3.6121826089947686 | 9.010190895814455 | Olive, black / Olive, green | | | Show Entry |
| 3,7-Dimethylquercetin | Not Available | PHUB000647 | 647 | 330.073952791 | C17H14O7 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 5,3',4'-Trihydroxy-3,7-dimethoxyflavone | | LUJAXSNNYBCFEE-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one | 330.292 | 6.33e-02 g/l | 3.00 | -3.72 | InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 | COC1=CC2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(O)=C(O)C=C1 | -4.567943663175028 | 7.139086625881624 | | | | Show Entry |
| 3-Methoxynobiletin | Not Available | PHUB000648 | 648 | 432.142032353 | C22H24O9 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 3,5,6,7,8,3',4'-Heptamethoxyflavone | | SSXJHQZOHUYEGD-UHFFFAOYSA-N | | 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one | 432.425 | 1.10e-02 g/l | 2.39 | -4.59 | InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3 | COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 | -4.093866335295456 | | | | | Show Entry |
| 3-Methoxysinensetin | Not Available | PHUB000649 | 649 | 402.131467668 | C21H22O8 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 3,5,6,7,3',4'-Hexamethoxyflavone | | CHXSDKWBSFDZEU-UHFFFAOYSA-N | | 2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-4H-chromen-4-one | 402.399 | 9.91e-03 g/l | 2.51 | -4.61 | InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3 | COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1 | -4.142935612696577 | | | | | Show Entry |
| 5,3',4'-Trihydroxy-3-methoxy-6:7-methylenedioxyflavone 4'-O-glucuronide | Not Available | PHUB000650 | 650 | 520.085305324 | C23H20O14 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | CHIQYVBCRPLTQS-QJAHINBCSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid | 520.399 | 1.06e+00 g/l | 1.22 | -2.69 | InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)/t15-,16-,17+,21-,23+/m0/s1 | COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 | -3.686827975281591 | 2.972260778180193 | Spinach | | | Show Entry |
| 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 4'-O-glucuronide | Not Available | PHUB000651 | 651 | 534.100955388 | C24H22O14 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | SYRSHYBWNZNHHW-NKUGBYDDSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid | 534.426 | 7.17e-01 g/l | 0.99 | -2.87 | InChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/m0/s1 | COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1 | -3.6868279760639147 | 3.057846389733059 | Spinach | | | Show Entry |
| 6,8-Dihydroxykaempferol | Not Available | PHUB000652 | 652 | 318.037567282 | C15H10O8 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 3,5,6,7,8,4'-Hexahydroxyflavone | | WZIBNDUAQVRELQ-UHFFFAOYSA-N | | | 318.237 | 3.44e-01 g/l | 1.72 | -2.97 | InChI=1S/C15H10O8/c16-6-3-1-5(2-4-6)14-12(21)9(18)7-8(17)10(19)11(20)13(22)15(7)23-14/h1-4,16-17,19-22H | OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C(O)=C2O | | | | | | Show Entry |
| Kaempferol 3-O-glucoside | Not Available | PHUB000653 | 653 | 448.100561464 | C21H20O11 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Astragalin | | JPUKWEQWGBDDQB-QSOFNFLRSA-N | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 448.38 | 1.58e+00 g/l | 0.52 | -2.45 | InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 | OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.98109237118166 | 6.3723484229657545 | Black tea / Broccoli / Green tea / Strawberry | | | Show Entry |
| Quercetin 3-O-arabinoside | Not Available | PHUB000654 | 654 | 434.0849114 | C20H18O11 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl α-L-arabinofuranoside; Avicularin; Avicularoside; Fenicularin; Quercetin 3-O-arabinoside; Quercetin 3-α-L-arabinofuranoside | | PZZRDJXEMZMZFD-IEGSVRCHSA-N | 572-30-5 | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one | 434.353 | 1.38e+00 g/l | 0.70 | -2.50 | InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 | O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O | -3.526598553289411 | 6.372406805937166 | American cranberry / Apple / Cocoa / Cocoa bean | | | Show Entry |
| Axillarin | Not Available | PHUB000655 | 655 | 346.068867411 | C17H14O8 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Quercetagenin 3,6-dimethyl ether | | KIGVXRGRNLQNNI-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one | 346.291 | 1.11e-01 g/l | 2.66 | -3.49 | InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 | COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC(O)=C(O)C=C2)C=C1O | -4.609271269492251 | 6.9019105720865355 | | | | Show Entry |
| Chrysosplenetin | Not Available | PHUB000656 | 656 | 374.10016754 | C19H18O8 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Polycladin; Quercetagenin 3,6,7,3'-tetramethyl ether | | NBVTYGIYKCPHQN-UHFFFAOYSA-N | | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one | 374.345 | 4.47e-02 g/l | 2.66 | -3.92 | InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 | COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 | -4.310828115417551 | 7.712977157548502 | | | | Show Entry |
| Fisetin | Not Available | PHUB000657 | 657 | 286.047738042 | C15H10O6 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | XHEFDIBZLJXQHF-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one | 286.239 | 1.51e-01 g/l | 2.03 | -3.28 | InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H | OC1=CC=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 | -3.856247726581812 | 6.3180160019747795 | | Fisetin / Geraldone | | Show Entry |
| Galangin | Not Available | PHUB000658 | 658 | 270.052823422 | C15H10O5 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 3,5,7-Trihydroxyflavone | | VCCRNZQBSJXYJD-UHFFFAOYSA-N | | 3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one | 270.24 | 1.17e-01 g/l | 2.39 | -3.36 | InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H | OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1 | -3.8776728953313913 | 6.383248543296597 | | | | Show Entry |
| Galangin 3,5,7-trimethyl ether | Not Available | PHUB000659 | 659 | 312.099773615 | C18H16O5 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | CBTHKWVPSIGKMI-UHFFFAOYSA-N | | 3,5,7-trimethoxy-2-phenyl-4H-chromen-4-one | 312.321 | 2.85e-02 g/l | 3.25 | -4.04 | InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3 | COC1=CC(OC)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=CC=C1 | -4.402812604808886 | | | | | Show Entry |
| Quercetin 3-O-galactoside | Not Available | PHUB000660 | 660 | 464.095476084 | C21H20O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Hyperin; Hyperoside | | OVSQVDMCBVZWGM-DTGCRPNFSA-N | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 464.379 | 1.95e+00 g/l | 0.47 | -2.38 | InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 | OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O | -2.98109237118166 | 6.372405531686565 | Almond / American cranberry / Apple / Apple juice / Black tea / Blackberry / Green tea / Mango | | | Show Entry |
| Isoquercitrin | Not Available | PHUB000661 | 661 | 464.095476084 | C21H20O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-glucofuranoside; 3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside; isoquercetin; Quercetin 3-glucoside; Quercetin 3-O-glucoside; quercetin 3-O-β-D-glucopyranoside | | OVSQVDMCBVZWGM-QSOFNFLRSA-N | 482-35-9 | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 464.379 | 1.95e+00 g/l | 0.47 | -2.38 | InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 | OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.98109237118166 | 6.372405531686565 | Apple / Apple juice / Black tea / Blackberry / Broccoli / Cocoa / Cocoa bean / Lettuce / Mango / Onion / Peach / Rooibos tea | Quercetin / Isoquercitrin | | Show Entry |
| Isorhamnetin | Not Available | PHUB000662 | 662 | 316.058302726 | C16H12O7 | Polyphenols | Flavonoids | Flavonols | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | 3,5,7,4'-Tetrahydroxy-3'-methoxyflavone; 3'-Methylquercetin | | IZQSVPBOUDKVDZ-UHFFFAOYSA-N | | 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one | 316.265 | 1.49e-01 g/l | 1.96 | -3.33 | InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 | COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 | -3.9548376558370353 | 6.381413988597494 | Onion | | | Show Entry |
| Isorhamnetin 3-O-galactoside | Not Available | PHUB000663 | 663 | 478.111126148 | C22H22O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | CQLRUIIRRZYHHS-UVHBULKNSA-N | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 478.406 | 1.22e+00 g/l | 0.64 | -2.59 | InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1 | COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 | -2.98109237118166 | 6.374289082880093 | | | | Show Entry |
| Isorhamnetin 3-O-glucoside | Not Available | PHUB000664 | 664 | 478.111126148 | C22H22O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | CQLRUIIRRZYHHS-LFXZADKFSA-N | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 478.406 | 1.22e+00 g/l | 0.64 | -2.59 | InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 | COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 | -2.98109237118166 | 6.374289082880093 | Strawberry | | | Show Entry |
| Isorhamnetin 3-O-glucoside 7-O-rhamnoside | Not Available | PHUB000665 | 665 | 624.16903495 | C28H32O16 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | NEJKEXUJCSYMCC-PXBUXKMDSA-N | | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one | 624.548 | 2.53e+00 g/l | -0.10 | -2.39 | InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1 | COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1 | -3.6122003587144005 | 7.093579598370601 | | | | Show Entry |
| Isorhamnetin 3-O-glucuronide | Not Available | PHUB000666 | 666 | 492.090390704 | C22H20O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | VVZWHOMBDMMRSC-NTKSAMNMSA-N | 36687-76-0 | (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 492.389 | 1.71e+00 g/l | 1.40 | -2.46 | InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1 | [H][C@@]1(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.686829748042071 | 2.647099411185527 | | Quercetin / Quercetin 3,4'-O-diglucoside / Quercetin 4'-O-glucoside / Onion flavonols | | Show Entry |
| Isorhamnetin 3-O-rutinoside | Not Available | PHUB000667 | 667 | 462.116211528 | C22H22O11 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | VCUKTRIKOSSHLY-HMMBGAFDSA-N | | 3-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one | 462.407 | 9.63e-01 g/l | 1.68 | -2.68 | InChI=1S/C22H22O11/c1-8(23)19-17(28)18(29)22(32-19)33-21-16(27)15-12(26)6-10(24)7-14(15)31-20(21)9-3-4-11(25)13(5-9)30-2/h3-8,17-19,22-26,28-29H,1-2H3/t8?,17-,18+,19-,22-/m0/s1 | COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@@H](C(C)O)[C@@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 | -3.055701239772265 | 6.3742891470788 | | | | Show Entry |
| Isorhamnetin 4'-O-glucoside | Not Available | PHUB000668 | 668 | 478.111126148 | C22H22O12 | Polyphenols | Flavonoids | Flavonols | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | 3,4',5,7-Tetrahydroxy-3'-methoxyflavone; Isorhamnetin 4'-glucoside; isorhamnetin 4'-O-β-D-glucopyranoside | | VTDBDVABTGGRMO-UHFFFAOYSA-N | 58902-89-9 | 3,5,7-trihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one | 478.406 | 8.97e-01 g/l | 0.50 | -2.73 | InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3 | COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 | -2.9810923549072026 | 6.382265411814353 | Onion / red onion | | | Show Entry |
| Isorhamnetin 7-O-rhamnoside | Not Available | PHUB000669 | 669 | 478.111126148 | C22H22O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | YCUNOXSUHVGZRI-XMHBHJPISA-N | | 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 478.406 | 1.07e+00 g/l | 0.49 | -2.65 | InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1 | COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 | -2.981092343758667 | 7.089468804876817 | | | | Show Entry |
| Jaceidin 4'-O-glucuronide | Not Available | PHUB000670 | 670 | 536.116605453 | C24H24O14 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | IXUDTZUOBGRRSD-NKUGBYDDSA-N | | (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 536.442 | 9.80e-01 g/l | 1.33 | -2.74 | InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1 | COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O | -3.6868279760639147 | 3.0577995885587788 | | | | Show Entry |
| Kaempferide | Not Available | PHUB000671 | 671 | 299.056111654 | C16H11O6 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 3,5,7-Trihydroxy-4'-methoxyflavone; 4'-Methylkaempferol | | SQFSKOYWJBQGKQ-UHFFFAOYSA-M | | 5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olate | 299.259 | 1.24e-01 g/l | 2.76 | -3.41 | InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1 | COC1=CC=C(C=C1)C1=C([O-])C(=O)C2=C(O)C=C(O)C=C2O1 | -3.88755903488193 | 6.383164711761815 | | | | Show Entry |
| Kaempferol | Not Available | PHUB000672 | 672 | 286.047738042 | C15H10O6 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 3,5,7,4'-Tetrahydroxyflavone | | IYRMWMYZSQPJKC-UHFFFAOYSA-N | | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 286.239 | 1.78e-01 g/l | 1.99 | -3.21 | InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H | OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 | -3.921626650503836 | 6.3798758258778765 | Acerola / Black tea / Broccoli / Common cabbage / Onion | Kaempferol 3-O-glucuronide | | Show Entry |
| Kaempferol 3,7,4'-O-triglucoside | Not Available | PHUB000673 | 673 | 772.206208308 | C33H40O21 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | GZKTYMIMRMNEII-GZIDCZEMSA-N | | 5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one | 772.662 | 7.55e+00 g/l | -1.21 | -2.01 | InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-11-3-1-10(2-4-11)29-30(54-33-28(47)25(44)21(40)17(9-36)53-33)22(41)18-13(37)5-12(6-14(18)50-29)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1 | OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O | -3.6483953952505517 | 7.098764051444227 | | | | Show Entry |
| Kaempferol 3,7-O-diglucoside | Not Available | PHUB000674 | 674 | 610.153384886 | C27H30O16 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | XFFQVRFGLSBFON-DEFKTLOSSA-N | | | 610.521 | | | | InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | | | Broccoli / Flaxseed | | | Show Entry |
| Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside | Not Available | PHUB000675 | 675 | 784.206208308 | C34H40O21 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | UNWFAGYVJIJZNQ-KINVIYQBSA-N | | [(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonate | 784.673 | 4.87e+00 g/l | 0.08 | -2.21 | InChI=1S/C34H40O21/c1-10-19(37)23(41)26(44)31(49-10)51-14-7-15(36)18-16(8-14)52-28(12-3-5-13(35)6-4-12)29(22(18)40)54-33-30(25(43)21(39)17(53-33)9-48-34(46)47)55-32-27(45)24(42)20(38)11(2)50-32/h3-8,10-11,17,19-21,23-27,30-33,35-39,41-45H,9H2,1-2H3,(H,46,47)/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(O)=O)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O | -3.6765067042171 | 6.259816505158913 | | | | Show Entry |
| Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside | Not Available | PHUB000676 | 676 | 740.216379068 | C33H40O19 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | DDELFAUOHDSZJL-KINVIYQBSA-N | | 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one | 740.664 | 6.09e+00 g/l | -0.26 | -2.09 | InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O | -3.6486922489573996 | 7.083348629193729 | | | | Show Entry |
| Kaempferol 3-O-(6''-malonyl-glucoside) | Not Available | PHUB000677 | 677 | 534.100955388 | C24H22O14 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | XEXCLTHHXIWUHO-UJKBSQBPSA-N | | 3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid | 534.426 | 8.22e-01 g/l | 1.21 | -2.81 | InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1 | O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H]1O | -3.649103074934182 | 3.485466440200127 | | | | Show Entry |
| Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside | Not Available | PHUB000678 | 678 | 636.16903495 | C29H32O16 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | GMYLPJSOUAYAGD-UGFNMZIJSA-N | | [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetate | 636.559 | 1.64e+00 g/l | 0.45 | -2.59 | InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1 | C[C@@H]1O[C@@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O)C3=O)=C2)[C@H](O)[C@H](O)[C@H]1O | -3.6122003587144005 | 7.08334978230715 | | | | Show Entry |
| Kaempferol 3-O-acetyl-glucoside | Not Available | PHUB000679 | 679 | 490.111126148 | C23H22O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | AKENCGNASJPQNR-LNNZMUSMSA-N | | [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate | 490.417 | 9.67e-01 g/l | 1.46 | -2.71 | InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1 | CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -3.649102864442661 | 6.37234842491601 | | | | Show Entry |
| Kaempferol 3-O-galactoside 7-O-rhamnoside | Not Available | PHUB000680 | 680 | 594.158470266 | C27H30O15 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | JYXSWDCPHRTYGU-VYARGGPUSA-N | | 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one | 594.522 | 2.61e+00 g/l | -0.18 | -2.36 | InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1 | C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O | -3.6122003587144005 | 7.083349784459057 | | | | Show Entry |
| Kaempferol 3-O-glucosyl-rhamnosyl-galactoside | Not Available | PHUB000681 | 681 | 756.211293688 | C33H40O20 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | MFIXKYXSBNIMPX-CHLFRWFTSA-N | | 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 756.663 | 8.88e+00 g/l | -0.59 | -1.93 | InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | -3.678621634502947 | 6.37234752867248 | | | | Show Entry |
| Kaempferol 3-O-glucosyl-rhamnosyl-glucoside | Not Available | PHUB000682 | 682 | 756.211293688 | C33H40O20 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | MFIXKYXSBNIMPX-PBVGSPQASA-N | | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 756.663 | 8.88e+00 g/l | -0.59 | -1.93 | InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | -3.678621634502947 | 6.37234752867248 | Black tea | | | Show Entry |
| Kaempferol 3-O-glucuronide | Not Available | PHUB000683 | 683 | 462.07982602 | C21H18O12 | Polyphenols | Flavonoids | Flavonols | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | FNTJVYCFNVUBOL-UHFFFAOYSA-N | | 6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 462.363 | 1.96e+00 g/l | 1.40 | -2.37 | InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30) | OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O | -3.686829748042031 | 2.7116346228792803 | Strawberry | Kaempferol 3-O-glucuronide | | Show Entry |
| Kaempferol 3-O-rhamnoside | Not Available | PHUB000684 | 684 | 431.098370392 | C21H19O10 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | SOSLMHZOJATCCP-MKMJNHTISA-M | | 7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-5-olate | 431.374 | 1.19e+00 g/l | 1.38 | -2.58 | InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21+/m0/s1 | C[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC([O-])=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O | -3.6122004081725936 | 6.372348629689458 | | | | Show Entry |
| Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside | Not Available | PHUB000685 | 685 | 740.216379068 | C33H40O19 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | WQRYALSJYYLFRY-YBDKOUSASA-N | | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 740.664 | 6.58e+00 g/l | -0.12 | -2.05 | InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,30+,31-,32-,33+/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O | -3.6765067029860217 | 6.372347870294999 | | | | Show Entry |
| Kaempferol 3-O-rutinoside | Not Available | PHUB000686 | 686 | 594.158470266 | C27H30O15 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Kaempferol 3-O-rhamnosyl-glucoside; Nicotiflorine | | RTATXGUCZHCSNG-QHWHWDPRSA-N | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one | 594.522 | 3.07e+00 g/l | 0.07 | -2.29 | InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | -3.6486860437883792 | 6.372347889256069 | Almond / Apricot / Black tea / Green tea / Strawberry | | | Show Entry |
| Kaempferol 3-O-sophoroside | Not Available | PHUB000687 | 687 | 610.153384886 | C27H30O16 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | LKZDFKLGDGSGEO-UJECXLDQSA-N | | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 610.521 | 6.07e+00 g/l | -0.55 | -2.00 | InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -3.6483775957631734 | 6.372347146052017 | Broccoli | | | Show Entry |
| Kaempferol 3-O-sophoroside 7-O-glucoside | Not Available | PHUB000688 | 688 | 772.206208308 | C33H40O21 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | MBFNAZBJKVFNKZ-UHFFFAOYSA-N | | 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 772.662 | 1.27e+01 g/l | -0.96 | -1.78 | InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2 | OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O | -3.648692248998897 | 7.083345709135375 | | | | Show Entry |
| Kaempferol 3-O-xylosyl-glucoside | Not Available | PHUB000689 | 689 | 580.142820202 | C26H28O15 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | XZTRGHMNLXAJPZ-DGBSRBSYSA-N | | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 580.495 | 2.95e+00 g/l | -0.18 | -2.29 | InChI=1S/C26H28O15/c27-7-14-17(31)21(35)25(39-14)37-8-15-18(32)20(34)22(36)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1 | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O | -3.6486860438288145 | 6.372347887426173 | | | | Show Entry |
| Kaempferol 3-O-xylosyl-rutinoside | Not Available | PHUB000690 | 690 | 740.216379068 | C33H40O19 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | UYVBMGULWGRDQT-VLYLGZBPSA-N | | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 740.664 | 6.09e+00 g/l | -0.12 | -2.08 | InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | -3.676505494640661 | 6.37234753016903 | | | | Show Entry |
| Kaempferol 7-O-glucoside | Not Available | PHUB000691 | 691 | 448.100561464 | C21H20O11 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | YPWHZCPMOQGCDQ-CXWQUDHASA-N | | 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 448.38 | 1.30e+00 g/l | 0.33 | -2.54 | InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21?/m1/s1 | OC[C@H]1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092343758667 | 7.0813877743095714 | | | | Show Entry |
| 3-O-Methylgalangin | Not Available | PHUB000692 | 692 | 284.068473486 | C16H12O5 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | LYISDADPVOHJBJ-UHFFFAOYSA-N | | 5,7-dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one | 284.267 | 6.63e-02 g/l | 3.49 | -3.63 | InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3 | COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=CC=C1 | -4.8747114874276 | 6.380966681237773 | | | | Show Entry |
| Morin | Not Available | PHUB000693 | 693 | 302.042652662 | C15H10O7 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 3,5,7,2',4'-Pentahydroxyflavone | | YXOLAZRVSSWPPT-UHFFFAOYSA-N | | 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one | 302.238 | 3.05e-01 g/l | 2.23 | -3.00 | InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H | OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 | -4.063175207638123 | 6.368742132089664 | | Morin | | Show Entry |
| Myricetin | Not Available | PHUB000694 | 694 | 318.037567282 | C15H10O8 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 3,5,7,3',4',5'-Hexahydroxyflavone | | IKMDFBPHZNJCSN-UHFFFAOYSA-N | | 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one | 318.237 | 3.01e-01 g/l | 1.66 | -3.02 | InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H | OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1 | -4.050760199655587 | 6.37283944754045 | American cranberry / Black tea / Blackberry / Blackcurrant / Broccoli / Common bean / Common cabbage / European cranberry / Red wine / Strawberry | Myricetin 3-O-glucuronide / Myricetin 5-O-glucuronide / Myricetin 7-O-glucuronide | | Show Entry |
| Myricetin 3-O-arabinoside | Not Available | PHUB000695 | 695 | 450.07982602 | C20H18O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | OXJKSVCEIOYZQL-UHFFFAOYSA-N | | 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one | 450.352 | 1.68e+00 g/l | 0.65 | -2.43 | InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2 | OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O | -2.981152416465515 | 6.367302500273735 | American cranberry | | | Show Entry |
| Myricetin 3-O-galactoside | Not Available | PHUB000696 | 696 | 480.090390704 | C21H20O13 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | FOHXFLPXBUAOJM-MGMURXEASA-N | | 5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one | 480.378 | 2.31e+00 g/l | 0.49 | -2.32 | InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1 | OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O | -3.6483953952505526 | 6.367302414620619 | | | | Show Entry |
| Myricetin 3-O-glucoside | Not Available | PHUB000697 | 697 | 480.090390704 | C21H20O13 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | ZJYAVUPWMNHHEU-GFOOFYSOSA-N | | 2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5,7-trihydroxy-4H-chromen-4-one | 480.378 | 2.23e+00 g/l | 0.44 | -2.33 | InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(=CC(O)=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O | -3.648395365957016 | 6.380127754542943 | | | | Show Entry |
| Myricetin 3-O-rutinoside | Not Available | PHUB000698 | 698 | 626.148299506 | C27H30O17 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Myricetin 3-O-rhamnosyl-glucoside | | QCIILLDRJZPUDI-UHFFFAOYSA-N | | 5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one | 626.52 | 4.45e+00 g/l | 0.23 | -2.15 | InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3 | CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O | -3.678956693701124 | 6.36730207591528 | | | | Show Entry |
| Myricitrin | Not Available | PHUB000699 | 699 | 464.095476084 | C21H20O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Myricetin 3-O-rhamnoside | | DCYOADKBABEMIQ-OWMUPTOHSA-N | | 5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one | 464.379 | 2.43e+00 g/l | 1.18 | -2.28 | InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 | C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O | -3.6122004081725936 | 6.367302617798704 | | | | Show Entry |
| Patuletin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside | Not Available | PHUB000700 | 700 | 964.248467046 | C43H48O25 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | VSMDAOFJZBLZOB-JFGFUAGISA-N | | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 964.832 | 1.49e+00 g/l | 1.00 | -2.81 | InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=C4)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1 | -3.6937215920522584 | 6.895958524867266 | Spinach | | | Show Entry |
| Patuletin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside | Not Available | PHUB000701 | 701 | 788.201122928 | C33H40O22 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | IQBTXBIIGNASBG-UHFFFAOYSA-N | | 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one | 788.661 | 9.58e+00 g/l | -0.74 | -1.92 | InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3 | COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O | -3.685847431135205 | 6.896420818445032 | Spinach | | | Show Entry |
| Quercetin | Not Available | PHUB000702 | 702 | 302.042652662 | C15H10O7 | Polyphenols | Flavonoids | Flavonols | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one; 3,5,7,3',4'-Pentahydroxyflavone; Meletin; Quercetine; Quercetol; Sophoretin | | REFJWTPEDVJJIY-UHFFFAOYSA-N | 117-39-5 | 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one | 302.238 | 2.61e-01 g/l | 1.81 | -3.06 | InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H | OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 | -3.9896446830151295 | 6.379031589669055 | Acerola / American cranberry / Angelica / Apple / Apple juice / Black tea / Blackberry / Broccoli / Cherry tomato / European cranberry / Green tea / Lettuce / Onion / Orange juice / Parsnip / Tomato | 2,4,6-Trihydroxybenzoic acid / 2-Methoxyphenylacetic acid / 4-Ethylbenzoic acid / 4-Ethylphenol / Benzoic acid / Isorhamnetin / Isorhamnetin 3-O-glucuronide / Isorhamnetin 7-O-glucuronide / Phloroglucinol / Protocatechuic acid / Quercetin 3'-O-glucuronide / Quercetin 3-O-glucuronide / Quercetin 4'-O-glucuronide / Quercetin 7-O-glucuronide / Quercetin glucuronide / Quercetin diglucuronide / Methylquercetin diglucuronide / Quercetin sulfo-glucuronide / Isorhamnetin 4'-O-glucuronide / Quercetin 3'-O-sulfate / Quercetin sulfate / Phloretic acid / Quercetin 7-O-sulfate / 3',4'-Dihydroxyphenylacetic acid / Homovanillic acid / 3-Hydroxyhippuric acid / 4-Hydroxyhippuric acid / 3'-Hydroxyphenylacetic acid / 4'-Hydroxyphenylacetic acid / Quercetin / Tamarixetin / Resorcinol glucuronide / Isorhamnetin 4'-O-glucoside | | Show Entry |
| Quercetin 3,4'-O-diglucoside | Not Available | PHUB000703 | 703 | 626.148299506 | C27H30O17 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Quercetin 3,4'-di-O-beta-D-glucopyranoside; quercetin 3,4'-di-O-β-D-glucoside; Quercetin 3,4'-diglucoside | | RPVIQWDFJPYNJM-GOZNNCQSNA-N | 29125-80-2 | 5,7-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 626.52 | 4.59e+00 g/l | -0.80 | -2.13 | InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 | C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O | -3.6483953952505517 | 6.374776309460325 | Onion / red onion | Quercetin 3'-O-sulfate / Quercetin 3-O-glucuronide / Isorhamnetin 3-O-glucuronide / Quercetin diglucuronide / Quercetin sulfo-glucuronide / Quercetin 3'-O-glucuronide | | Show Entry |
| Quercetin 3-O-(6''-malonyl-glucoside) | Not Available | PHUB000704 | 704 | 550.095870008 | C24H22O15 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | NBQPHANHNTWDML-UJKBSQBPSA-N | | 3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid | 550.425 | 1.16e+00 g/l | 1.14 | -2.68 | InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1 | O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@@H]1O | -3.649103074934182 | 3.4854665081416645 | Lettuce | | | Show Entry |
| Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside | Not Available | PHUB000705 | 705 | 712.14869343 | C30H32O20 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | ZLQYEKDHCDLAGO-UHFFFAOYSA-N | | 3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid | 712.566 | 2.86e+00 g/l | -0.01 | -2.40 | InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36) | OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O | -3.6789465967304102 | 3.485920672571437 | | | | Show Entry |
| Quercetin 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside | Not Available | PHUB000706 | 706 | 652.16394957 | C29H32O17 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | QBFLREGYLMFMCL-UHFFFAOYSA-N | | (6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate | 652.558 | 1.84e+00 g/l | 0.42 | -2.55 | InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3 | CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O | -3.649102864442661 | 7.083800052069922 | | | | Show Entry |
| Quercetin 3-O-acetyl-rhamnoside | Not Available | PHUB000707 | 707 | 490.111126148 | C23H22O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | QYSPPPJDISHVRH-UHFFFAOYSA-N | | 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate | 490.417 | 1.15e+00 g/l | 2.39 | -2.63 | InChI=1S/C23H22O12/c1-8-17(29)19(31)22(33-9(2)24)23(32-8)35-21-18(30)16-14(28)6-11(25)7-15(16)34-20(21)10-3-4-12(26)13(27)5-10/h3-8,17,19,22-23,25-29,31H,1-2H3 | CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)C(OC(C)=O)C(O)C1O | -3.612922572809443 | 6.372403248635596 | | | | Show Entry |
| Quercetin 3-O-galactoside 7-O-rhamnoside | Not Available | PHUB000708 | 708 | 610.153384886 | C27H30O16 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | OTUCXMIQUNROBJ-QMDWLNLESA-N | | 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one | 610.521 | 3.37e+00 g/l | -0.24 | -2.26 | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m1/s1 | C[C@H]1O[C@H](OC2=CC(O)=C3C(=O)C(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O | -3.6483953952505517 | 7.083800054220682 | | | | Show Entry |
| Quercetin 3-O-glucosyl-rhamnosyl-galactoside | Not Available | PHUB000709 | 709 | 772.206208308 | C33H40O21 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | XEFNBVWDOQCMSG-NMNTUQBFSA-N | | 3-{[(2R,3S,4R,5S,6S)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | 772.662 | 1.04e+01 g/l | -0.56 | -1.87 | InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m1/s1 | C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O | -3.6789566937010867 | 6.372404742399407 | Black tea | | | Show Entry |
| Quercetin 3-O-glucosyl-rhamnosyl-glucoside | Not Available | PHUB000710 | 710 | 772.206208308 | C33H40O21 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | XEFNBVWDOQCMSG-SMBODKLQSA-N | | 3-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | 772.662 | 1.04e+01 g/l | -0.56 | -1.87 | InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m1/s1 | C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O | -3.6789566937010867 | 6.372404742399407 | Black tea | | | Show Entry |
| Quercetin 3-O-glucosyl-xyloside | Not Available | PHUB000711 | 711 | 596.137734822 | C26H28O16 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | ZFGBNYDDAJMWAZ-QVIYDXLUSA-N | | 3-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | 596.494 | 3.65e+00 g/l | -0.08 | -2.21 | InChI=1S/C26H28O16/c27-6-14-17(32)21(36)25(40-14)38-7-15-18(33)20(35)22(37)26(41-15)42-24-19(34)16-12(31)4-9(28)5-13(16)39-23(24)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-22,25-33,35-37H,6-7H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m0/s1 | OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | -3.6789566937011435 | 6.372405085874529 | | | | Show Entry |
| Quercetin 3-O-glucuronide | Not Available | PHUB000712 | 712 | 478.07474064 | C21H18O13 | Polyphenols | Flavonoids | Flavonols | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | miquelianin; quercetin-3-O-glucoronoside; quercetin-3-O-β-D-glucuronopyranoside; quercituron | | DUBCCGAQYVUYEU-UHFFFAOYSA-N | 22688-79-5 | 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 478.362 | 2.40e+00 g/l | 1.37 | -2.30 | InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) | OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O | -3.731998699389075 | 2.6505516813380208 | Lettuce / Strawberry | Quercetin 3-O-glucuronide | | Show Entry |
| Quercetin 3-O-rhamnosyl-galactoside | Not Available | PHUB000713 | 713 | 610.153384886 | C27H30O16 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | FYBMGZSDYDNBFX-FRGHCPTHSA-N | | 3-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | 610.521 | 4.78e+00 g/l | 0.15 | -2.11 | InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m1/s1 | C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O | -3.6486922489573996 | 6.372404347504425 | | | | Show Entry |
| Quercetin 3-O-rhamnosyl-rhamnosyl-glucoside | Not Available | PHUB000714 | 714 | 756.211293688 | C33H40O20 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 2)-rhamnosyl-(1-> 6)-glucoside; Quercetin 3-O-rhamnosyl-(1-> | | PWFJILMZPHBSAY-YXVKQPDWSA-N | | 3-{[(2R,3S,4R,5S,6S)-6-({[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | 756.663 | 6.15e+00 g/l | -0.09 | -2.09 | InChI=1S/C33H40O20/c1-9-19(38)22(41)25(44)32(48-9)52-28-10(2)49-31(27(46)24(28)43)47-8-17-20(39)23(42)26(45)33(51-17)53-30-21(40)18-15(37)6-12(34)7-16(18)50-29(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-20,22-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,22+,23-,24-,25+,26+,27+,28-,31+,32-,33-/m1/s1 | C[C@H]1O[C@H](O[C@@H]2[C@@H](C)O[C@H](OC[C@@H]3O[C@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -3.683361362474353 | 6.372404755503032 | | | | Show Entry |
| Quercetin 3-O-sophoroside | Not Available | PHUB000715 | 715 | 626.148299506 | C27H30O17 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | RDUAJIJVNHKTQC-WWXIKMEQSA-N | | 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | 626.52 | 7.32e+00 g/l | -0.50 | -1.93 | InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m0/s1 | OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O | -3.648692248998897 | 6.372404346007546 | Broccoli | | | Show Entry |
| Quercetin 3-O-xyloside | Not Available | PHUB000716 | 716 | 434.0849114 | C20H18O11 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-xylopyranoside; Quercetin 3-glycosides; Monoglycosides, 3-O-β-D-Xylopyranoside; quercetin-3-O-β-D-xylopyranoside; Reynoutrin | | PZZRDJXEMZMZFD-NLUOOAQGSA-N | 549-32-6 | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one | 434.353 | 1.38e+00 g/l | 0.70 | -2.50 | InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m0/s1 | O[C@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O | -3.526598553289411 | 6.372406805937166 | Apple / Blackberry | | | Show Entry |
| Quercetin 3-O-xylosyl-glucuronide | Not Available | PHUB000717 | 717 | 610.116999377 | C26H26O17 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | DKHSNOLJPXJJMD-GQDNDFQBSA-N | | (2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate | 610.477 | 5.45e+00 g/l | 0.33 | -2.05 | InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-20,23,25-32,34-37H,6H2/t13-,15+,17+,18+,19-,20-,23+,25+,26-/m1/s1 | OC[C@H]1O[C@@H](OC(=O)[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O | -3.686835180709395 | 6.372403602829371 | Blackberry | | | Show Entry |
| Quercetin 3-O-xylosyl-rutinoside | Not Available | PHUB000718 | 718 | 742.195643624 | C32H38O20 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | RLTNQOUWXZXZCS-MGURYUNNSA-N | | 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | 742.636 | 9.23e+00 g/l | -0.38 | -1.91 | InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m1/s1 | C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -3.676496932449043 | 6.372404006048783 | | | | Show Entry |
| Quercetin 7,4'-O-diglucoside | Not Available | PHUB000719 | 719 | 626.148299506 | C27H30O17 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | QZXHFNCQMMUANB-UINLEYECSA-N | | 3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 626.52 | 3.23e+00 g/l | -0.81 | -2.29 | InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -3.6483953658733808 | 7.089659355113299 | Onion | | | Show Entry |
| Quercitrin | Not Available | PHUB000720 | 720 | 448.100561464 | C21H20O11 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Quercetin 3-O-rhamnoside; Quercetrin; Quercitin | | OXGUCUVFOIWWQJ-VTYNJFMCSA-N | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one | 448.38 | 1.79e+00 g/l | 1.31 | -2.40 | InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m1/s1 | C[C@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O | -3.6122004081725936 | 6.372405738137058 | American cranberry / Apple / Apple juice / Black tea / Lettuce / Olive, black / Rooibos tea | Isorhamnetin | | Show Entry |
| Rhamnetin | Not Available | PHUB000721 | 721 | 316.058302726 | C16H12O7 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 7-Methyl-quercetin | | JGUZGNYPMHHYRK-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one | 316.265 | 1.50e-01 g/l | 1.97 | -3.33 | InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 | COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1 | -3.9555523339879035 | 7.12884478998072 | | | | Show Entry |
| Rutin | Not Available | PHUB000722 | 722 | 610.153384886 | C27H30O16 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Birutan; Quercetin 3-O-rhamnosyl-glucoside; Quercetin 3-O-rutinoside; Quercetin 3-rutinoside; Rutinic acid; Rutoside; Sophorin; Vitamin P | | IKGXIBQEEMLURG-GGFYDIPBSA-N | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one | 610.521 | 3.54e+00 g/l | 0.15 | -2.24 | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m1/s1 | C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -3.676496932449043 | 6.372405087704667 | Apple juice / Apricot / Asparagus / Black tea / Blackberry / Cherry tomato / Green tea / Mate / Olive, black / Peach / Rooibos tea / Star anise / Sweet cherry | 3',4'-Dihydroxyphenylacetic acid / Homovanillic acid / 3-Hydroxyhippuric acid / 4-Hydroxyhippuric acid / Quercetin / 3'-Hydroxyphenylacetic acid | | Show Entry |
| Spinacetin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside | Not Available | PHUB000723 | 723 | 978.26411711 | C44H50O25 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | OWEXXLIDPNHERV-LXEZMJNLSA-N | | (2S,3S,4R,5R,6R)-2-{[(3R,4S,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | 978.859 | 1.22e+00 g/l | 1.07 | -2.90 | InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34+,38+,39+,40-,41+,42-,43-,44+/m1/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](OCC3O[C@H](OC4=C(OC5=CC(O)=C(OC)C(O)=C5C4=O)C4=CC(OC)=C(O)C=C4)[C@@H](O[C@H]4OC[C@@](O)(CO)[C@@H]4O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@H]2O)=C1 | -3.6858474311441003 | 6.902278288148518 | Spinach | | | Show Entry |
| Spinacetin 3-O-(2''-p-coumaroylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside | Not Available | PHUB000724 | 724 | 948.253552426 | C43H48O24 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | CRMQLXUPYMVANT-RXEOWQBESA-N | | (2S,3S,4R,5R,6R)-2-{[(3R,4R,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | 948.833 | 1.25e+00 g/l | 1.03 | -2.88 | InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m1/s1 | COC1=C(O)C=CC(=C1)C1=C(O[C@H]2OC(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2OC[C@@](O)(CO)[C@@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1 | -3.6858474311441003 | 6.901364376831048 | | | | Show Entry |
| Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside | Not Available | PHUB000725 | 725 | 802.216772992 | C34H42O22 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | NVYWCFHFPXGDKS-UHFFFAOYSA-N | | 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one | 802.688 | 7.33e+00 g/l | -0.67 | -2.04 | InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3 | COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O | -3.6786130721304944 | 6.902747375608618 | Spinach | | | Show Entry |
| Spinacetin 3-O-glucosyl-(1->6)-glucoside | Not Available | PHUB000726 | 726 | 670.174514255 | C29H34O18 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | ZZNVCZGRNCQHCQ-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one | 670.573 | 3.76e+00 g/l | -0.31 | -2.25 | InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3 | COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O | -3.6486860438288162 | 6.902751336003259 | | | | Show Entry |
| Trifolin | Not Available | PHUB000728 | 728 | 448.100561464 | C21H20O11 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Kaempferol 3-O-galactoside | | JPUKWEQWGBDDQB-MDYSSOIXSA-N | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 448.38 | 1.58e+00 g/l | 0.52 | -2.45 | InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21?/m0/s1 | OC[C@@H]1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O | -2.98109237118166 | 6.3723484229657545 | Black tea | | | Show Entry |
| Quercetin 4'-O-glucoside | Not Available | PHUB000729 | 729 | 464.095476084 | C21H20O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | 3,3',4',5,7-Pentahydroxyflavone; 4'-O-β-D-Glucopyranoside; Quercetin 4'-glucoside; quercetin 4ʼ-O-β-D-glucopyranoside; Spiraein; Spiraeoside | | OIUBYZLTFSLSBY-HMGRVEAOSA-N | 20229-56-5 | 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one | 464.379 | 1.59e+00 g/l | 0.63 | -2.46 | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O | -2.9810923549038426 | 6.38136982725467 | Onion / red onion | Isorhamnetin / Tamarixetin / Quercetin glucose glucuronide / Quercetin 3'-O-sulfate / Quercetin 3-O-glucuronide / Isorhamnetin 3-O-glucuronide / Quercetin sulfo-glucuronide / Quercetin diglucuronide / Quercetin 3'-O-glucuronide / Quercetin | | Show Entry |
| Castalagin | Not Available | PHUB000730 | 730 | 934.071230957 | C41H26O26 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | UDYKDZHZAKSYCO-YREZVWEMSA-N | | (1S,2S,20S,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone | 934.633 | 5.79e+00 g/l | 2.74 | -2.21 | InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31?,34-,35+,36+/m0/s1 | OC1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]1[C@H]2OC3=O | -6.177204321276063 | 6.838155491727213 | | | | Show Entry |
| Castalin | Not Available | PHUB000731 | 731 | 632.064963804 | C27H20O18 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | PPUHUWSVCUJGTD-WGPLYWIGSA-N | | (1R,2R,24S,25S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaene-4,22,27-trione | 632.439 | 1.38e+01 g/l | 1.14 | -1.66 | InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20?,23+,24+/m0/s1 | OC[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@H]([C@@H]2OC(=O)C4=C3C(O)=C(O)C(O)=C4C2O)[C@H]1O | -5.356890359953937 | 6.820756825957909 | | | | Show Entry |
| Casuarictin | Not Available | PHUB000732 | 732 | 936.086881022 | C41H28O26 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | SWRFKGRMQVLMKA-UHFFFAOYSA-N | | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate | 936.649 | 1.39e+00 g/l | 3.22 | -2.83 | InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2 | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | -6.1733818883958005 | 6.856283289552201 | Common walnut / Strawberry | | | Show Entry |
| Casuarinin | Not Available | PHUB000733 | 733 | 936.086881022 | C41H28O26 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | MMQXBTULXAEKQE-YEMMZNTFSA-N | | (10S,11S)-10-[(14S,15R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate | 936.649 | 2.18e+00 g/l | 2.89 | -2.63 | InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32?,34-,35+,36+/m0/s1 | OC1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]2[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 | -5.356255239952885 | 6.910140247118404 | Common walnut | | | Show Entry |
| Geraniin | Not Available | PHUB000734 | 734 | 952.081795642 | C41H28O27 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | JQQBXPCJFAKSPG-QWSQOOQLSA-N | | (1S,7S,8R,26S,28R,29S,38S)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11(16),12,14,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate | 952.648 | 5.66e+00 g/l | 2.36 | -2.23 | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m0/s1 | OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@H]2OC(=O)C2=CC(=O)[C@@]4(O)OC5=C([C@@H]2C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]13 | -5.554812305450288 | 7.088326009137934 | | | | Show Entry |
| Lambertianin A | Not Available | PHUB000735 | 735 | 1870.158111979 | C82H54O52 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | FFZOOOCGCNFHAQ-UHFFFAOYSA-N | | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate | 1871.282 | 3.21e+00 g/l | 4.03 | -2.77 | InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2 | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | -6.413861922756077 | 6.999165653619181 | | | | Show Entry |
| Lambertianin B | Not Available | PHUB000736 | 736 | 1718.14715337 | C75H50O48 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | MFFFFOUPJAFCQB-UHFFFAOYSA-N | | 36-({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate | 1719.177 | 6.62e+00 g/l | 3.80 | -2.41 | InChI=1S/C75H50O48/c76-20-1-12(2-21(77)40(20)85)65(103)123-75-64-62(119-70(108)17-7-26(82)44(89)51(96)34(17)36-19(72(110)121-64)9-28(84)46(91)53(36)98)59-30(115-75)11-113-67(105)14-4-23(79)47(92)54(99)37(14)38-39(73(111)117-59)60(57(102)56(101)55(38)100)122-74-63-61(118-69(107)16-6-25(81)43(88)50(95)33(16)35-18(71(109)120-63)8-27(83)45(90)52(35)97)58-29(114-74)10-112-66(104)13-3-22(78)41(86)48(93)31(13)32-15(68(106)116-58)5-24(80)42(87)49(32)94/h1-9,29-30,58-59,61-64,74-102H,10-11H2 | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | -5.199822152075522 | 7.150271105457568 | | | | Show Entry |
| Lambertianin C | Not Available | PHUB000737 | 737 | 2804.229342936 | C123H80O78 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | KPIIQBZSYJKNLJ-UHFFFAOYSA-N | 153059-16-6 | 36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate | 2805.915 | 8.14e+00 g/l | 4.42 | -2.54 | InChI=1S/C123H80O78/c124-33-1-20(2-34(125)66(33)138)106(167)199-121-104-101(194-114(175)28-12-42(133)72(144)82(154)55(28)58-31(117(178)197-104)15-45(136)75(147)85(58)157)96-50(188-121)18-183-110(171)24-8-38(129)77(149)87(159)60(24)62-64(119(180)191-96)98(93(165)91(163)89(62)161)186-48-6-22(4-36(127)68(48)140)108(169)201-123-105-102(195-115(176)29-13-43(134)73(145)83(155)56(29)59-32(118(179)198-105)16-46(137)76(148)86(59)158)97-51(189-123)19-184-111(172)25-9-39(130)78(150)88(160)61(25)63-65(120(181)192-97)99(94(166)92(164)90(63)162)185-47-5-21(3-35(126)67(47)139)107(168)200-122-103-100(193-113(174)27-11-41(132)71(143)81(153)54(27)57-30(116(177)196-103)14-44(135)74(146)84(57)156)95-49(187-122)17-182-109(170)23-7-37(128)69(141)79(151)52(23)53-26(112(173)190-95)10-40(131)70(142)80(53)152/h1-16,49-51,95-97,100-105,121-166H,17-19H2 | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC8C8OC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)OC78)=C6C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | -6.413861922756077 | 6.924097751075823 | Blackberry / Red raspberry | | | Show Entry |
| Lambertianin D | Not Available | PHUB000738 | 738 | 3738.300573893 | C164H106O104 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | WZQCGDLPTFKQNG-UHFFFAOYSA-N | | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3-{[20-(3-{[20-(3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoyloxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoyloxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate | 3740.548 | | | | InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2 | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C(OC%10=CC(=CC(O)=C%10O)C(=O)OC%10OC%11COC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%11C%11OC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%10%11)=C9C(=O)OC8C8OC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC78)=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | -6.413861922756077 | 6.889023453010189 | | | | Show Entry |
| Pedunculagin | Not Available | PHUB000739 | 739 | 782.096657857 | C35H26O21 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | WZXIBMBWCQROBO-UHFFFAOYSA-N | | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-20-methyl-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaene-4,17,25,38-tetrone | 782.572 | 1.27e+00 g/l | 2.87 | -2.79 | InChI=1S/C35H26O21/c1-7-29-31(56-35(51)11-5-15(39)24(43)28(47)20(11)19-9(33(49)54-29)3-13(37)23(42)27(19)46)30-16(53-7)6-52-32(48)8-2-12(36)21(40)25(44)17(8)18-10(34(50)55-30)4-14(38)22(41)26(18)45/h2-5,7,16,29-31,36-47H,6H2,1H3 | CC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | -6.173381883333677 | 6.856525495685655 | Blackberry / Common walnut / Red raspberry | Ellagic acid | | Show Entry |
| Potentillin | Not Available | PHUB000740 | 740 | 936.086881022 | C41H28O26 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | SWRFKGRMQVLMKA-UHFFFAOYSA-N | | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate | 936.649 | 1.39e+00 g/l | 3.22 | -2.83 | InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2 | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | -6.1733818883958005 | 6.856283289552201 | Blackberry / Red raspberry | | | Show Entry |
| Punicalin A | Not Available | PHUB000743 | 743 | 782.060272348 | C34H22O22 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | IQHIEHIKNWLKFB-UHFFFAOYSA-N | | 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone | 782.528 | 4.32e+00 g/l | 2.09 | -2.26 | InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2 | OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C6C(OC(=O)C3=C46)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1O | -4.815470939648769 | 4.319403579723638 | | | | Show Entry |
| Punicalin B | Not Available | PHUB000744 | 744 | 782.060272348 | C34H22O22 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | IQHIEHIKNWLKFB-UHFFFAOYSA-N | | 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone | 782.528 | 4.32e+00 g/l | 2.09 | -2.26 | InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2 | OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C6C(OC(=O)C3=C46)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1O | -4.815470939648769 | 4.319403579723638 | | | | Show Entry |
| Punigluconin | Not Available | PHUB000745 | 745 | 818.081401717 | C34H26O24 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | FVFQELUCRYTKBG-UHFFFAOYSA-N | | 3-[3,4,5,6,17,18,19-heptahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl]-3-hydroxy-2-(3,4,5-trihydroxybenzoyloxy)propanoic acid | 818.558 | 1.62e+00 g/l | 2.60 | -2.70 | InChI=1S/C34H26O24/c35-10-1-7(2-11(36)19(10)40)31(51)56-15-6-55-33(53)9-5-14(39)21(42)22(43)16(9)17-18(24(45)26(47)25(46)23(17)44)34(54)57-28(15)27(48)29(30(49)50)58-32(52)8-3-12(37)20(41)13(38)4-8/h1-5,15,27-29,35-48H,6H2,(H,49,50) | OC(C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O)C1OC(=O)C2=C(O)C(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1 | -4.274361601210201 | 2.3842560292517834 | | | | Show Entry |
| Sanguiin H-10 | Not Available | PHUB000746 | 746 | 1568.151844826 | C68H48O44 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | GMFLQAPBSLUKQB-UHFFFAOYSA-N | | 3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate | 1569.088 | 2.37e+00 g/l | 3.70 | -2.82 | InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2 | OC1C(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C3=C2C(=O)OC2C(COC(=O)C4=C3C(O)=C(O)C(O)=C4)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC23)=C(O)C(O)=C1 | -6.413861922750531 | 6.9999077189711025 | Red raspberry | | | Show Entry |
| Sanguiin H-2 | Not Available | PHUB000747 | 747 | 1104.09275425 | C48H32O31 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | VQIUUNUVZNWSSC-UHFFFAOYSA-N | | 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid | 1104.753 | 1.34e+00 g/l | 3.63 | -2.92 | InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67) | OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC2OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C2OC3=O)=C1 | -6.175669033838551 | 3.9208762645692095 | | | | Show Entry |
| Sanguiin H-6 | Not Available | PHUB000748 | 748 | 1870.158111979 | C82H54O52 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | FFZOOOCGCNFHAQ-UHFFFAOYSA-N | | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate | 1871.282 | 3.21e+00 g/l | 4.03 | -2.77 | InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2 | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | -6.413861922756077 | 6.999165653619181 | Blackberry / Red raspberry / Strawberry | Ellagic acid | | Show Entry |
| Vescalagin | Not Available | PHUB000749 | 749 | 934.071230957 | C41H26O26 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | UDYKDZHZAKSYCO-YREZVWEMSA-N | | (1S,2S,20S,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone | 934.633 | 5.79e+00 g/l | 2.74 | -2.21 | InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31?,34-,35+,36+/m0/s1 | OC1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]1[C@H]2OC3=O | -6.177204321276063 | 6.838155491727213 | | | | Show Entry |
| Vescalin | Not Available | PHUB000750 | 750 | 632.064963804 | C27H20O18 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | PPUHUWSVCUJGTD-WGPLYWIGSA-N | | (1R,2R,24S,25S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaene-4,22,27-trione | 632.439 | 1.38e+01 g/l | 1.14 | -1.66 | InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20?,23+,24+/m0/s1 | OC[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@H]([C@@H]2OC(=O)C4=C3C(O)=C(O)C(O)=C4C2O)[C@H]1O | -5.356890359953937 | 6.820756825957909 | | | | Show Entry |
| E-Ajoene | Not Available | PHUB000751 | 751 | 234.020678593 | C9H14OS3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | IXELFRRANAOWSF-FNORWQNLNA-N | 92284-99-6 | 3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene | 234.39 | 1.40e+00 g/l | 2.58 | -2.22 | InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+ | C=CCSS\C=C\CS(=O)CC=C | -8.104671555947204 | 16.08971127302001 | Garlic | | | Show Entry |
| Z-Ajoene | Not Available | PHUB000752 | 752 | 234.020678593 | C9H14OS3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | IXELFRRANAOWSF-ALCCZGGFSA-N | 92285-00-2 | 3-{[(1Z)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene | 234.39 | 1.40e+00 g/l | 2.58 | -2.22 | InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5- | C=CCSS\C=C/CS(=O)CC=C | -8.104671555947204 | 16.08971127302001 | Garlic | | | Show Entry |
| Allicin | Not Available | PHUB000753 | 753 | 162.01730729 | C6H10OS2 | Miscellaneous phytochemicals | Thiosulfinates | Not Available | Miscellaneous phytochemical metabolites | Thiosulfinate metabolites | Not Available | 2-Propene-1-sulfinothioic acid S-2-propenyl ester; Diallyl thiosulfinate; S-Oxodiallyl disulfide; thio-2-propene-1-sulfinic acid S-allyl ester | | JDLKFOPOAOFWQN-UHFFFAOYSA-N | 539-86-6 | 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene | 162.27 | 6.13e+00 g/l | 1.16 | -1.42 | InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 | C=CCSS(=O)CC=C | -5.684360672307593 | | Garlic / Onion | | | Show Entry |
| Alliin | Not Available | PHUB000754 | 754 | 177.045964392 | C6H11NO3S | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | (S)-3-(Allylsulphinyl)-L-alanine; S-allyl-L-cysteine sulfoxide; S-allylcysteine sulfoxide | | XUHLIQGRKRUKPH-SVRVQNHINA-N | 556-27-4 | (2R)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid | 177.22 | 3.85e+01 g/l | -2.14 | -0.66 | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 | NC(CS(=O)CC=C)C(O)=O | 8.447951464574974 | 1.837251426076854 | Garlic | | | Show Entry |
| Diallyl disulfide | Not Available | PHUB000755 | 755 | 146.02239267 | C6H10S2 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 2-propenyl disulphide; 3-(allyldisulfanyl)-1-propene; 3,3'-disulfanediylbis(prop-1-ene); 3,3'-dithiobis(prop-1-ene); 4,5-dithia-1,7-octadiene; Allyl disulfide; DADS; Diallyl disulphide | | PFRGXCVKLLPLIP-UHFFFAOYSA-N | 2179-57-9 | 3-(prop-2-en-1-yldisulfanyl)prop-1-ene | 146.27 | 1.05e-01 g/l | 2.74 | -3.14 | InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 | C=CCSSCC=C | | | Garlic / Onion | | | Show Entry |
| Diallyl sulfide | Not Available | PHUB000756 | 756 | 114.050321496 | C6H10S | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Allyl sulfide; DAS; Diallyl monosulphide; Thioallyl ether | | UBJVUCKUDDKUJF-UHFFFAOYSA-N | | 3-(prop-2-en-1-ylsulfanyl)prop-1-ene | 114.21 | 2.64e-01 g/l | 2.12 | -2.64 | InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 | C=CCSCC=C | | | Garlic | | | Show Entry |
| Diallyl trisulfide | Not Available | PHUB000757 | 757 | 177.994463844 | C6H10S3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 4,5,6-Trithia-1,8-nonadiene; Allitridin; allyl trisulfide; DATS; di-2-propenyl trisulfide; Diallyl trisulphide; diallyltrisulfane | | UBAXRAHSPKWNCX-UHFFFAOYSA-N | 2050-87-5 | bis(prop-2-en-1-yl)trisulfane | 178.33 | 7.81e-02 g/l | 2.74 | -3.36 | InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 | C=CCSSSCC=C | | | Garlic / Onion | | | Show Entry |
| Diallyl tetrasulfide | Not Available | PHUB000758 | 758 | 209.966535018 | C6H10S4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | DATTS; Diallyl tetrasulphide | | RMKCQUWJDRTEHE-UHFFFAOYSA-N | | bis(prop-2-en-1-yl)tetrasulfane | 210.39 | 6.61e-02 g/l | 2.60 | -3.50 | InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2 | C=CCSSSSCC=C | | | Garlic / Onion | | | Show Entry |
| Dimethyl trisulfide | Not Available | PHUB000759 | 759 | 125.963163715 | C2H6S3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 2,3,4-Trithiapentane; Methyl trisulfide | | YWHLKYXPLRWGSE-UHFFFAOYSA-N | | dimethyltrisulfane | 126.25 | 2.20e+00 g/l | 1.26 | -1.76 | InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 | CSSSC | | | Garlic / Onion | | | Show Entry |
| Dipropyl disulfide | Not Available | PHUB000760 | 760 | 150.053692799 | C6H14S2 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Propyl disulfide | | ALVPFGSHPUPROW-UHFFFAOYSA-N | | 1-(propyldisulfanyl)propane | 150.3 | 1.45e-01 g/l | 3.57 | -3.02 | InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 | CCCSSCCC | | | Garlic / Onion | | | Show Entry |
| Methyl allyl disulfide | Not Available | PHUB000761 | 761 | 120.006742606 | C4H8S2 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | XNZOTQPMYMCTBZ-UHFFFAOYSA-N | | 3-(methyldisulfanyl)prop-1-ene | 120.23 | 6.62e-01 g/l | 1.82 | -2.26 | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3 | CSSCC=C | | | Onion | | | Show Entry |
| Propane-1-thiol | Not Available | PHUB000762 | 762 | 76.034671432 | C3H8S | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 1-Mercaptopropane; Propyl mercaptan | | SUVIGLJNEAMWEG-UHFFFAOYSA-N | | propane-1-thiol | 76.16 | 4.99e+00 g/l | 1.72 | -1.18 | InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 | CCCS | | 10.203268386999644 | Common bean / Common pea / Leek / Onion / Potato | | | Show Entry |
| Propane-2-thiol | Not Available | PHUB000763 | 763 | 76.034671432 | C3H8S | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 2-Mercaptopropane; Isopropyl mercaptan | | KJRCEJOSASVSRA-UHFFFAOYSA-N | | propane-2-thiol | 76.16 | 4.54e+00 g/l | 1.69 | -1.22 | InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 | CC(C)S | | 10.122805485332867 | Potato | | | Show Entry |
| Propanethial S-oxide | Not Available | PHUB000764 | 764 | 90.013935987 | C3H6OS | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | (Z)-propanethial S-oxide; (Z)-propylidenesulfoniumolate; 1-Sulfinylpropane; Lachrymatory factor; Thiopropanal S-oxide | | BAZSXBOAXJLRNH-UHFFFAOYSA-N | 70565-74-1, 32157-29-2 | 1-sulfinylidenepropane | 90.14 | 6.42e+01 g/l | -0.15 | -0.15 | InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3 | CCC=S=O | | | Onion / red onion | | | Show Entry |
| Diethyl trisulfide | Not Available | PHUB000765 | 765 | 153.994463844 | C4H10S3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | OPMRTBDRQRSNDN-UHFFFAOYSA-N | | diethyltrisulfane | 154.3 | 4.64e-01 g/l | 2.45 | -2.52 | InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3 | CCSSSCC | | | Garlic / Onion | | | Show Entry |
| Dipropyl trisulfide | Not Available | PHUB000766 | 766 | 182.025763973 | C6H14S3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | GAZXPZNJTZIGBO-UHFFFAOYSA-N | | dipropyltrisulfane | 182.36 | 1.55e-01 g/l | 3.37 | -3.07 | InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3 | CCCSSSCCC | | | Garlic / Onion | | | Show Entry |
| Dimethyl tetrasulfide | Not Available | PHUB000767 | 767 | 157.935234889 | C2H6S4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | NPNIZCVKXVRCHF-UHFFFAOYSA-N | | dimethyltetrasulfane | 158.31 | 8.89e-01 g/l | 1.04 | -2.25 | InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3 | CSSSSC | | | Garlic / Onion | | | Show Entry |
| Diethyl tetrasulfide | Not Available | PHUB000768 | 768 | 213.997835147 | C6H14S4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Dipropyl tetrasulfide | | GJKGKILUTIBVOI-UHFFFAOYSA-N | | dipropyltetrasulfane | 214.42 | 1.06e-01 g/l | 3.35 | -3.31 | InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3 | CCCSSSSCCC | | | Garlic / Onion | | | Show Entry |
| E-10 devinylajoene | Not Available | PHUB000769 | 769 | 208.005028528 | C7H12OS3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | AHJWMSQZOWKKJQ-SNAWJCMRSA-N | | (1E)-1-(methyldisulfanyl)-3-(prop-2-ene-1-sulfinyl)prop-1-ene | 208.35 | 5.19e+00 g/l | 1.74 | -1.60 | InChI=1S/C7H12OS3/c1-3-6-11(8)7-4-5-10-9-2/h3-5H,1,6-7H2,2H3/b5-4+ | CSS\C=C\CS(=O)CC=C | -8.104671555882657 | 16.098261318441015 | Garlic | | | Show Entry |
| Z-10 devinylajoene | Not Available | PHUB000770 | 770 | 208.005028528 | C7H12OS3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | AHJWMSQZOWKKJQ-PLNGDYQASA-N | | (1Z)-1-(methyldisulfanyl)-3-(prop-2-ene-1-sulfinyl)prop-1-ene | 208.35 | 5.19e+00 g/l | 1.74 | -1.60 | InChI=1S/C7H12OS3/c1-3-6-11(8)7-4-5-10-9-2/h3-5H,1,6-7H2,2H3/b5-4- | CSS\C=C/CS(=O)CC=C | -8.104671555882657 | 16.098261318441015 | Garlic | | | Show Entry |
| Methyl allyl thiosulfinate | Not Available | PHUB000771 | 771 | 136.001657226 | C4H8OS2 | Miscellaneous phytochemicals | Thiosulfinates | Not Available | Not Available | Not Available | Not Available | | | BBZQGJLFMJHRSD-UHFFFAOYSA-N | | 3-(methanesulfinylsulfanyl)prop-1-ene | 136.23 | 2.40e+01 g/l | 0.50 | -0.75 | InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3H,1,4H2,2H3 | CS(=O)SCC=C | -5.598599105501019 | | Garlic | | | Show Entry |
| Isoalliin | Not Available | PHUB000772 | 772 | 177.045964392 | C6H11NO3S | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | OKYHUOHBRKWCQJ-NSCUHMNNSA-N | | 2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid | 177.22 | 1.96e+01 g/l | -1.82 | -0.96 | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+ | C\C=C\S(=O)CC(N)C(O)=O | 8.437867218515805 | 1.837072825666763 | Onion | | | Show Entry |
| Agmatine | Not Available | PHUB000773 | 773 | 130.121846467 | C5H14N4 | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | (4-Aminobutyl)guanidine; 1-Amino-4-guanidobutane | | QYPPJABKJHAVHS-UHFFFAOYSA-N | | N-(4-aminobutyl)guanidine | 130.195 | 3.61e+00 g/l | -1.01 | -1.56 | InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) | NCCCCNC(N)=N | 12.605114263747222 | | Barley / Lentils / Radish, Japanese / Sesame / Soy bean | | | Show Entry |
| Cadaverine | Not Available | PHUB000774 | 774 | 102.115698459 | C5H14N2 | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | Animal coniine; Pentamethylenediamine; Pentane-1,5-diamine | | VHRGRCVQAFMJIZ-UHFFFAOYSA-N | | pentane-1,5-diamine | 102.181 | 8.91e+01 g/l | -0.27 | -0.06 | InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 | NCCCCCN | 10.506503804690274 | | Common pea / Lentils / Mung bean / Radish, Japanese / Soy bean | | | Show Entry |
| Dopamine | Not Available | PHUB000775 | 775 | 153.078978598 | C8H11NO2 | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | 3-Hydroxytyramine; 3,4-Dihydroxyphenethylamine; 4-(2-Aminoethyl)benzene-1,2-diol; 4-(2-Aminoethyl)pyrocatechol | | VYFYYTLLBUKUHU-UHFFFAOYSA-N | | 4-(2-aminoethyl)benzene-1,2-diol | 153.181 | 7.43e+00 g/l | -0.40 | -1.31 | InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 | NCCC1=CC(O)=C(O)C=C1 | 9.271456202535882 | 10.007776384659529 | Banana | Dopamine 3-O-sulfate / Dopamine 4-O-sulfate / 3-Methoxytyramine sulfate | | Show Entry |
| Gramine | Not Available | PHUB000776 | 776 | 174.115698459 | C11H14N2 | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | 3-(Dimethylaminomethyl)indole; Donaxine; Doramine | | OCDGBSUVYYVKQZ-UHFFFAOYSA-N | | [(1H-indol-3-yl)methyl]dimethylamine | 174.247 | 3.43e+00 g/l | 2.01 | -1.71 | InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 | CN(C)CC1=CNC2=CC=CC=C12 | 8.985716789273653 | 15.973408350193873 | | | | Show Entry |
| Histamine | Not Available | PHUB000777 | 777 | 111.079647302 | C5H9N3 | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | 4-(2-Aminoethyl)imidazole; 4-Imidazoleethylamine; Beta-Aminoethylglyoxaline; Ergamine | | NTYJJOPFIAHURM-UHFFFAOYSA-N | | 2-(1H-imidazol-4-yl)ethan-1-amine | 111.148 | 1.69e+02 g/l | -0.69 | 0.18 | InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) | NCCC1=CNC=N1 | 9.576453109401491 | 14.456615295256656 | Banana / Spinach / Sweet orange | | | Show Entry |
| Hordenine | Not Available | PHUB000778 | 778 | 165.115364107 | C10H15NO | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | 4-(2-Dimethylamino)ethylphenol; N,N-Dimethyltyramine | | KUBCEEMXQZUPDQ-UHFFFAOYSA-N | | 4-[2-(dimethylamino)ethyl]phenol | 165.236 | 2.97e+01 g/l | 1.76 | -0.75 | InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 | CN(C)CCC1=CC=C(O)C=C1 | 9.187739518335258 | 10.308363804255436 | | | | Show Entry |
| Noradrenaline (L-) | Not Available | PHUB000779 | 779 | 169.073893218 | C8H11NO3 | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | Norepinephrine (L-) | | SFLSHLFXELFNJZ-QMMMGPOBSA-N | | 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol | 169.18 | 1.25e+01 g/l | -1.40 | -1.13 | InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 | NC[C@H](O)C1=CC(O)=C(O)C=C1 | 8.84847263942599 | 9.500884650011601 | Banana | | | Show Entry |
| Phenethylamine | Not Available | PHUB000780 | 780 | 121.089149358 | C8H11N | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | 1-Amino-2-phenylethane; Aminoethylbenzene (beta-); Benzeneethanamine; PEA | | BHHGXPLMPWCGHP-UHFFFAOYSA-N | | 2-phenylethan-1-amine | 121.183 | 2.19e+00 g/l | 1.41 | -1.74 | InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 | NCCC1=CC=CC=C1 | 9.791742642861854 | | Banana | | | Show Entry |
| Putrescine | Not Available | PHUB000781 | 781 | 88.100048394 | C4H12N2 | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | Butane-1,4-diamine; Tetramethylenediamine | | KIDHWZJUCRJVML-UHFFFAOYSA-N | | butane-1,4-diamine | 88.154 | 2.36e+02 g/l | -0.98 | 0.43 | InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 | NCCCCN | 10.505115467408618 | | Endive / Grapefruit / Lentils / Lettuce / Mung bean / pak-choi / Soy bean / Sweet orange | | | Show Entry |
| Serotonin | Not Available | PHUB000782 | 782 | 176.094963014 | C10H12N2O | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | 5-HT; 5-Hydroxytryptamine; Serotonine | | QZAYGJVTTNCVMB-UHFFFAOYSA-N | | 3-(2-aminoethyl)-1H-indol-5-ol | 176.219 | 2.50e+00 g/l | 0.56 | -1.85 | InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 | NCCC1=CNC2=C1C=C(O)C=C2 | 10.004289627293197 | 9.314034178077875 | Banana / Cherry tomato / Chinese cabbage / Eggplant / Grape / Hot chili (Capsicum annuum, C. frutescens) / Kiwi / Peach / Pineapple / Spinach / Tomato | 5-Hydroxyindole acetic acid | | Show Entry |
| Skatole | Not Available | PHUB000783 | 783 | 131.073499294 | C9H9N | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | 3-Methyl-1H-indole | | ZFRKQXVRDFCRJG-UHFFFAOYSA-N | | 3-methyl-1H-indole | 131.178 | 3.09e+00 g/l | 2.58 | -1.63 | InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 | CC1=CNC2=CC=CC=C12 | | 17.483126674098358 | Common beetroot | | | Show Entry |
| Spermidine | Not Available | PHUB000784 | 784 | 145.157897624 | C7H19N3 | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | | | ATHGHQPFGPMSJY-UHFFFAOYSA-N | | (4-aminobutyl)(3-aminopropyl)amine | 145.25 | 3.27e+01 g/l | -0.62 | -0.65 | InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 | NCCCCNCCCN | 10.676624477088431 | | Broccoli / Cauliflower / Celeriac / Lentils / Mung bean / Oat / pak-choi / Radish, Japanese / Soy bean / Sweet orange / Tomato | | | Show Entry |
| Spermine | Not Available | PHUB000785 | 785 | 202.215746853 | C10H26N4 | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | Gerontine; Musculamine; Neuridine | | PFNFFQXMRSDOHW-UHFFFAOYSA-N | | (3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine | 202.346 | 2.19e+00 g/l | -0.66 | -1.97 | InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 | NCCCNCCCCNCCCN | 10.799251803165692 | | Barley / Jerusalem artichoke / Lentils / Oat / Radish, Japanese | | | Show Entry |
| Trimethylamine | Not Available | PHUB000786 | 786 | 59.073499294 | C3H9N | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | N,N-Dimethylmethanamine | | GETQZCLCWQTVFV-UHFFFAOYSA-N | | trimethylamine | 59.112 | 6.54e+02 g/l | -0.14 | 1.04 | InChI=1S/C3H9N/c1-4(2)3/h1-3H3 | CN(C)C | 9.57376321286538 | | | | | Show Entry |
| Tryptamine | 2-(1H-indol-3-yl)ethanamine | PHUB000787 | 787 | 160.100048394 | C10H12N2 | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | 3-(2-Aminoethyl)indole | | APJYDQYYACXCRM-UHFFFAOYSA-N | | 2-(1H-indol-3-yl)ethan-1-amine | 160.22 | 1.34e+00 g/l | 1.21 | -2.08 | InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 | NCCC1=CNC2=C1C=CC=C2 | 9.733973681017083 | 17.170311785836876 | Broccoli / Cherry tomato / Chinese cabbage / Corn / Cucumber / Hot chili (Capsicum annuum, C. frutescens) / Kiwi / Kohlrabi / Lettuce / Potato / Strawberry / Swede (Rutabaga) / Tomato | | | Show Entry |
| Tyramine | Not Available | PHUB000788 | 788 | 137.084063978 | C8H11NO | N-containing compounds | Amines | Not Available | Not Available | Not Available | Not Available | 4-Hydroxyphenethylamine; Tyrosamine | | DZGWFCGJZKJUFP-UHFFFAOYSA-N | | 4-(2-aminoethyl)phenol | 137.182 | 5.72e+00 g/l | -0.14 | -1.38 | InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 | NCCC1=CC=C(O)C=C1 | 9.663317955732815 | 10.410817992116419 | Barley / Cherry tomato / Chinese cabbage / Hot chili (Capsicum annuum, C. frutescens) / Paprika / Spinach / Strawberry | | | Show Entry |
| Caffeine | 1,3,7-trimethylxanthine | PHUB000789 | 789 | 194.080375578 | C8H10N4O2 | N-containing compounds | Alkaloids | Purines and pyrimidines | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 1,3,7-trimethylxanthine; 3-Methyltheobromine; Coffeine; Guaranine; Thein; Theine | | RYYVLZVUVIJVGH-UHFFFAOYSA-N | 58-08-2 | 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | 194.194 | 1.10e+01 g/l | -0.24 | -1.25 | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 | CN1C=NC2=C1C(=O)N(C)C(=O)N2C | -1.1587287861082745 | | Arabica coffee / Black tea / Blackcurrant / Chocolate / Cocoa / Cocoa bean / Coffee / Green tea / Green/roasted coffee / Guarana / Mate / Mocha coffee / Roasted coffee / Soda / Tea | 1,3,7-Trimethyluric acid / 1-methylxanthine / Theobromine / Caffeine / Theophylline / Paraxanthine / 7-methylxanthine / 3-methylxanthine / 1,3-dimethyluric acid / 1-methyluric acid / 1,7-dimethyluricacid / 5-acetyl-amino-6-amino-3-methyluracil / 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil / 7-methyluric acid / 6-Amino-5(N-methylformylamino)-1-methyluracil / 5-acetylamino-6-formylamino-3-methyluracil / 3-Methyluric acid | | Show Entry |
| Theobromine | 3,7-Dimethylxanthine | PHUB000790 | 790 | 180.064725514 | C7H8N4O2 | N-containing compounds | Alkaloids | Purines and pyrimidines | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 3,7-Dimethylxanthine; Thesal | | YAPQBXQYLJRXSA-UHFFFAOYSA-N | 83-67-0 | 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | 180.167 | 9.74e+00 g/l | -0.46 | -1.27 | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) | CN1C=NC2=C1C(=O)NC(=O)N2C | -1.1414249896669322 | 9.243345307813192 | Arabica coffee / Chocolate / Cocoa / Cocoa bean / Green/roasted coffee / Guarana / Mate / Roasted coffee / Tea | 3,7 dimethyluric acid / Caffeine / Paraxanthine / Theobromine / 7-methyluric acid / 6-Amino-5(N-methylformylamino)-1-methyluracil / 1-methylxanthine / 3-methylxanthine / 7-methylxanthine / 1,7-dimethyluricacid | | Show Entry |
| Theophylline | 1,3-dimethylxanthine | PHUB000791 | 791 | 180.064725514 | C7H8N4O2 | N-containing compounds | Alkaloids | Purines and pyrimidines | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 1,3-Dimethylxanthine; Theocin | | ZFXYFBGIUFBOJW-UHFFFAOYSA-N | 58-55-9 | 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | 180.167 | 2.29e+01 g/l | -0.26 | -0.90 | InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) | CN1C2=C(NC=N2)C(=O)N(C)C1=O | -0.77711753278622 | 7.815127426971927 | Cocoa bean / Guarana / Mate / Roasted coffee / Tea | Theophylline / Paraxanthine / 1,3-dimethyluric acid / 1-methylxanthine / 1-methyluric acid / 3-methylxanthine | | Show Entry |
| Vicine | Not Available | PHUB000792 | 792 | 304.101898871 | C10H16N4O7 | N-containing compounds | Miscellaneous N-containing compounds | Purines and pyrimidines | Not Available | Not Available | Not Available | Divicine-beta-glucoside | | KGNGTSCIQCLKEH-SYCVNHKBSA-N | 152-93-2 | 2,6-diamino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydropyrimidin-4-one | 304.259 | 3.80e+01 g/l | -2.31 | -0.90 | InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 | NC1=NC(N)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1 | -1.0128961382348867 | 7.568430681720982 | Bitter Gourd / Broad bean | | | Show Entry |
| Convicine | Not Available | PHUB000793 | 793 | 305.085914455 | C10H15N3O8 | N-containing compounds | Miscellaneous N-containing compounds | Purines and pyrimidines | Not Available | Not Available | Not Available | covicine | | JJWYIMQKLTVAGZ-SYCVNHKBSA-N | 19286-37-4 | 6-amino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4-tetrahydropyrimidine-2,4-dione | 305.243 | 5.10e+01 g/l | -2.00 | -0.78 | InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1 | NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC(=O)N1 | -2.981092376085087 | 8.213258845764797 | Broad bean | | | Show Entry |
| Zeatin (trans-) | Not Available | PHUB000794 | 794 | 219.112010059 | C10H13N5O | N-containing compounds | Miscellaneous N-containing compounds | Purines and pyrimidines | Not Available | Not Available | Not Available | | | UZKQTCBAMSWPJD-FARCUNLSSA-N | | (2E)-2-methyl-4-[(1H-purin-6-yl)amino]but-2-en-1-ol | 219.248 | 4.08e-01 g/l | -0.32 | -2.73 | InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ | C\C(CO)=C/CNC1=C2N=CN=C2N=CN1 | 0.8690089813283778 | 6.12134737049442 | | | | Show Entry |
| Dihydrozeatin | Not Available | PHUB000795 | 795 | 221.127660123 | C10H15N5O | N-containing compounds | Miscellaneous N-containing compounds | Purines and pyrimidines | Not Available | Not Available | Not Available | | | XXFACTAYGKKOQB-SSDOTTSWSA-N | | (2R)-2-methyl-4-[(9H-purin-6-yl)amino]butan-1-ol | 221.264 | 1.91e-01 g/l | 0.87 | -3.06 | InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1 | C[C@@H](CO)CCNC1=NC=NC2=C1N=CN2 | 4.074040384480687 | 9.869745628243596 | | | | Show Entry |
| 4-Hydroxyglucobrassicin | 4-Hydroxy-3-indolylmethyl-glucosinolate | PHUB000796 | 796 | 464.0559372 | C16H20N2O10S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate; 4-Hydroxy-3-indolylmethyl glucosinolate; 4-Hydroxyindol-3-ylmethyl glucosinolate | | CSMYCLLHRFFFLG-DVRVZQTCSA-M | | | 464.46 | | | | InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11+/t10?,13-,14+,15?,16+/m1/s1 | OCC1O[C@@H](S\C(CC2=CNC3=C2C(O)=CC=C3)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O | | | Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Kale / Mustard / Turnip / Watercress | | | Show Entry |
| 4-Methoxyglucobrassicin | 4-Methoxy-3-indolylmethyl-glucosinolate | PHUB000797 | 797 | 478.071587264 | C17H22N2O10S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate; 4-Methoxy-3-indolylmethyl glucosinolate; 4-Methoxyindol-3-ylmethyl glucosinolate | | IIAGSABLXRZUSE-CIHSNIMRSA-M | | | 478.49 | | | | InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12+/t11?,14-,15+,16?,17+/m1/s1 | COC1=CC=CC2=C1C(C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O)=CN2 | | | Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Cauliflower / Kale / pak-choi / Swede (Rutabaga) / Turnip / Watercress | | | Show Entry |
| Glucoalyssin | 5-Methylsulfinylpentyl-glucosinolate | PHUB000798 | 798 | 450.056783079 | C13H24NO10S3 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 1-S-[(1Z)-6-(Methylsulfinyl)-N-(sulfooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose; 5-(Methylsulfinyl)pentylglucosinolate; 5-Methylsulfinylpentyl glucosinolate | | HUCGRJSHMZWRQQ-GCBKASSNSA-M | | (3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-6-methanesulfinyl-1-[(sulfonatooxy)imino]hexyl]sulfanyl}oxane-3,4,5-triol | 450.51 | 1.62e+01 g/l | -0.70 | -1.46 | InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/b14-9+/t8?,10-,11+,12?,13+,26?/m1/s1 | CS(=O)CCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O | -0.37943718192965625 | -3.604369580815352 | Broccoli / Capers / pak-choi / Swede (Rutabaga) / Turnip | | | Show Entry |
| Glucoberteroin | 5-Methylthiopentyl-glucosinolate | PHUB000799 | 799 | 435.069144911 | C13H25NO9S3 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 5-(Methylthio)pentylglucosinolate; 5-Methylthiopentyl glucosinolate | | MEFPHTVXBPLRLX-VKSHFHBOSA-M | | {[(E)-[6-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene]amino]oxy}sulfonic acid | 435.52 | | | | InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9+/t8?,10-,11+,12?,13+/m1/s1 | CSCCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O | -0.1601477410294141 | -3.475058076500252 | Horseradish / Radish | | | Show Entry |
| Glucobrassicanapin | 4-Pentenyl-glucosinolate | PHUB000800 | 800 | 386.058497156 | C12H20NO9S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 4-Pentenyl glucosinolate; Pent-4-enyl glucosinolate | | XMJFVIGTHMOGNZ-PDUPTSSGSA-M | | (E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino sulfate | 386.41 | 9.81e+00 g/l | -0.52 | -1.62 | InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1 | OCC1O[C@@H](S\C(CCCC=C)=N\OS([O-])(=O)=O)C(O)[C@@H](O)[C@@H]1O | -0.259138380368885 | -3.4887843090415966 | Capers / Horseradish / Mustard / pak-choi / Swede (Rutabaga) / Turnip / Wasabi | 1-Cyano-4,5-epithiopentane | | Show Entry |
| Glucobrassicin | 3-Indolylmethyl-glucosinolate | PHUB000801 | 801 | 448.06102258 | C16H20N2O9S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate; 3-Indolylmethyl glucosinolate; Indol-3-ylmethyl glucosinolate | | DNDNWOWHUWNBCK-OTPKYRHWSA-M | | | 448.46 | | | | InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12+/t11?,13-,14+,15?,16+/m1/s1 | OCC1O[C@@H](S\C(CC2=CNC3=C2C=CC=C3)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O | | | Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Kale / Mustard / Radish / Swede (Rutabaga) / Turnip | Indole-3-carbinol / 3,3′-Diindolylmethane / Indole-3-acetonitrile | | Show Entry |
| Glucocapparin | Not Available | PHUB000802 | 802 | 332.011546963 | C8H14NO9S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | Methylglucosinolate | | UBTOEGCOMHAXGV-KADDAKOPSA-M | | (E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino sulfate | 332.32 | 6.03e+01 g/l | -1.20 | -0.76 | InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3+/t4?,5-,6+,7?,8+/m1/s1 | C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O | -0.4501256745466216 | -3.7343619489589868 | Capers / Horseradish / Wasabi | | | Show Entry |
| Glucocheirolin | 3-Methylsulfonylpropyl-glucosinolate | PHUB000803 | 803 | 438.02039757 | C11H20NO11S3 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 3-(Methylsulfonyl)propylglucosinolate; 3-Methylsulfonylpropyl glucosinolate | | OFKKQTQFWWIRBD-JRIQBWFLSA-M | | (3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-4-methanesulfonyl-1-[(sulfonatooxy)imino]butyl]sulfanyl}oxane-3,4,5-triol | 438.46 | 1.16e+01 g/l | -1.18 | -1.60 | InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/b12-7+/t6?,8-,9+,10?,11+/m1/s1 | CS(=O)(=O)CCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O | -0.5647050686739864 | -3.719097803911305 | | | | Show Entry |
| Glucocochlearin | Not Available | PHUB000804 | 804 | 375.065773608 | C11H21NO9S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | (1S)-1-Methylpropylglucosinolate; Glucojiabutin | | TUSWQPFNQXCPGB-YKNISDCUSA-M | | | 375.41 | | | | InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10+/t5-,6?,7+,8-,9?,11-/m0/s1 | [H][C@](C)(CC)C(\S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O | | | | | | Show Entry |
| Glucoerucin | 4-Methylthiobutyl-glucosinolate | PHUB000805 | 805 | 421.053494847 | C12H23NO9S3 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypentanimidothioate; 4-(Methylthio)butylglucosinolate; 4-Methylthiobutyl glucosinolate | | GKUMMDFLKGFCKH-PDUPTSSGSA-M | | {[(E)-[5-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid | 421.49 | | | | InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1 | CSCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O | -0.21811535657922246 | -3.544322143918647 | Radish / Rocket salad / Swede (Rutabaga) | Erucin-cysteine / Erucin-N-acetyl-cysteine / Erucin-glutathione / Erucin-cysteine-glycine | | Show Entry |
| Glucoerysolin | 4-Methylsulfonylbutyl-glucosinolate | PHUB000806 | 806 | 452.036047634 | C12H22NO11S3 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 4-(Methylsulfonyl)butylglucosinolate; 4-Methylsulfonylbutyl glucosinolate | | WJMGSLJQEIYHOF-PDUPTSSGSA-M | | (3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-5-methanesulfonyl-1-[(sulfonatooxy)imino]pentyl]sulfanyl}oxane-3,4,5-triol | 452.48 | 8.95e+00 g/l | -1.02 | -1.72 | InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1 | CS(=O)(=O)CCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O | -0.5002860223785482 | -3.750536927664307 | | | | Show Entry |
| Glucoiberin | 3-Methylsulfinylpropyl-glucosinolate | PHUB000807 | 807 | 422.02548295 | C11H20NO10S3 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 1-S-[4-(Methylsulfinyl)-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose; 3-(Methylsulfinyl)propylglucosinolate; 3-Methylsulfinylpropyl glucosinolate | | PHYYADMVYQURSX-VKXZSDEGSA-M | 554-88-1 | (3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-4-methanesulfinyl-1-[(sulfonatooxy)imino]butyl]sulfanyl}oxane-3,4,5-triol | 422.46 | 3.92e+01 g/l | -1.18 | -1.05 | InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7+/t6?,8-,9+,10?,11+,24?/m1/s1 | CS(=O)CCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O | -0.5072423700546337 | -3.679235365764975 | Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Common cabbage / Kale / Kohlrabi / Savoy cabbage / Turnip | Iberin | | Show Entry |
| Glucoiberverin | 3-Methylthiopropyl-glucosinolate | PHUB000808 | 808 | 407.037844782 | C11H21NO9S3 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 3-(Methylthio)propylglucosinolate; 3-Methylthiopropyl glucosinolate | | ZCZCVJVUJGULMO-JRIQBWFLSA-M | | {[(E)-[4-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino]oxy}sulfonic acid | 407.47 | | | | InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7+/t6?,8-,9+,10?,11+/m1/s1 | CSCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O | -0.2786908706054432 | -3.5006623024768366 | Cabbage, White / Cauliflower / Horseradish / Kale / Kohlrabi / Radish / Turnip | | | Show Entry |
| Glucolepidiin | Ethyl-glucosinolate | PHUB000809 | 809 | 347.034473479 | C9H17NO9S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | Ethylglucosinolate | | ZPFWVYNZDHOONR-LDMAVRNSSA-M | | | 347.35 | | | | InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/p-1/b10-5+/t4?,6-,7+,8?,9+/m1/s1 | CC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O | | | | | | Show Entry |
| Gluconapin | 3-butenyl-glucosinolate | PHUB000810 | 810 | 373.050123544 | C11H19NO9S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxypent-4-enimidothioate; 3-butenyl glucosinolate; But-3-enyl glucosinolate | | PLYQBXHVYUJNQB-JRIQBWFLSA-M | | | 373.39 | | | | InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7+/t6?,8-,9+,10?,11+/m1/s1 | OCC1O[C@@H](S\C(CCC=C)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O | | | Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Horseradish / Mustard / pak-choi / Swede (Rutabaga) / Turnip / Wasabi | 1-Cyano-3,4-epithiobutane | | Show Entry |
| Gluconapoleiferin | 2-hydroxy-4-pentenyl-glucosinolate | PHUB000811 | 811 | 402.053411776 | C12H20NO10S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 2-hydroxy-4-pentenyl glucosinolate; 2-Hydroxypent-4-enyl glucosinolate; 2-Hydroxypent-4-enylglucosinolate | | ZEGLQSKFSKZGRO-GAQZTCCMSA-M | 19764-03-5 | (2S,4S,5S)-2-{[(1E,3S)-3-hydroxy-1-[(sulfonatooxy)imino]hex-5-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol | 402.41 | 2.45e+01 g/l | -1.08 | -1.23 | InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/b13-8+/t6-,7?,9+,10-,11?,12-/m0/s1 | [H][C@](O)(CC=C)C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O | -0.37542949155162353 | -3.5298334897620616 | Broccoli / Capers / Kale / pak-choi / Rocket salad / Swede (Rutabaga) / Turnip | | | Show Entry |
| Gluconasturtiin | 2-Phenylethyl-glucosinolate | PHUB000812 | 812 | 423.065773608 | C15H21NO9S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate; 2-Phenylethyl glucosinolate | | CKIJIGYDFNXSET-ZANVAWHUSA-M | 499-30-9 | {[(E)-(3-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid | 423.45 | | | | InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11+/t10?,12-,13+,14?,15+/m1/s1 | OCC1O[C@@H](S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O | -0.22043366849541 | -3.4660234835634585 | Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Garden cress / Horseradish / Kale / Mustard / pak-choi / Radish / Radish, Japanese / Swede (Rutabaga) / Turnip / Watercress | | | Show Entry |
| Glucoputranjivin | Isopropyl-glucosinolate | PHUB000813 | 813 | 361.050123544 | C10H19NO9S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | Isopropylglucosinolate | | WGIQZGDVCQDPTG-DTDAJARQSA-M | | {[(E)-(2-methyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid | 361.38 | | | | InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/b11-9+/t5?,6-,7+,8?,10+/m1/s1 | CC(C)C(\S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O | -0.42735879652710307 | -3.587848956018901 | Horseradish / Wasabi | | | Show Entry |
| Glucoraphanin | 4-Methylsulfinylbutyl-glucosinolate | PHUB000814 | 814 | 436.041133014 | C12H22NO10S3 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 1-isothiocyanato-4-(methylsulfinyl)butane; 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate; 4-(Methylsulfinyl)butylglucosinolate; 4-Methylsulfinylbutyl glucosinolate | | GMMLNKINDDUDCF-HTTMVCNMSA-M | | (3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-5-methanesulfinyl-1-[(sulfonatooxy)imino]pentyl]sulfanyl}oxane-3,4,5-triol | 436.49 | 2.47e+01 g/l | -0.98 | -1.26 | InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7?,9-,10+,11?,12+,25?/m1/s1 | CS(=O)CCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O | -0.44263264665621455 | -3.7136513569538323 | Broccoli / Broccoli sprouts / Brussel sprouts / Cabbage, red / Cauliflower / Rocket salad / Swede (Rutabaga) | Sulforaphane / Glucoraphanin / 2-thiothiazolidine-4-carboxylic acid / Sulforaphane-N-acetyl-L-cysteine / Sulforaphane-cysteine / Sulforaphane-glutathione / Sulforaphane-cysteine-glycine / Erucin-glutathione / Erucin / Erucin-cysteine-glycine / Erucin-cysteine / Erucin-N-acetyl-cysteine | | Show Entry |
| Glucoraphenin | 4-Methylsulfinyl-3-butenyl-glucosinolate | PHUB000815 | 815 | 434.02548295 | C12H20NO10S3 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 4-(Methylsulfinyl)but-3-enylglucosinolate; 4-Methylsulfinyl-3-butenyl glucosinolate; 4-Methylsulfinylbut-3-enyl glucosinolate | | ZFLXCZJBYSPSKU-SVMBXWEMSA-M | | (3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E,4E)-5-methanesulfinyl-1-[(sulfonatooxy)imino]pent-4-en-1-yl]sulfanyl}oxane-3,4,5-triol | 434.47 | 2.21e+01 g/l | -0.89 | -1.31 | InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/b5-3+,13-8+/t7?,9-,10+,11?,12+,25?/m1/s1 | CS(=O)\C=C\CC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O | -0.48045352730874175 | -3.6951153032040827 | Cabbage, red / Daikon radish / Radish / Radish sprouts | Sulforaphene / Sulforaphane-N-acetyl-L-cysteine / Sulforaphane / Sulforaphane-cysteine / Sulforaphane-glutathione | | Show Entry |
| Glucotropaeolin | Benzyl-glucosinolate | PHUB000816 | 816 | 409.050123544 | C14H19NO9S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | Benzylglucosinolate | | QQGLQYQXUKHWPX-PUZZJGJESA-M | | {[(E)-(2-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid | 409.42 | | | | InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10+/t9?,11-,12+,13?,14+/m1/s1 | OCC1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O | -0.4071668067309791 | -3.513863736652296 | Garden cress / Horseradish / Radish | S-(Benzylcarbamothioyl)-L-cysteinylglycine / Benzyl isothiocyanate / Benzyl isothiocyanate-glutathione / Benzyl isothiocyanate-cysteine / Benzyl isothiocyanate-cysteine-glycine / Benzyl isothiocyanate-N-acetylcysteine / Benzylisothiocyanate-lysine | | Show Entry |
| Neoglucobrassicin | 1-Methoxy-3-indolylmethyl-glucosinolate | PHUB000817 | 817 | 478.071587264 | C17H22N2O10S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 1-Methoxy-3-indolylmethyl glucosinolate; 1-Methoxy-indolylmethyl glucosinolate; 1-methoxyindol-3-ylmethyl glucosinolate; 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl](1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate | | PKKMITFKYRCCOL-ABORFPJUSA-M | | {[(E)-[2-(1-methoxy-1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid | 478.49 | | | | InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13+/t12?,14-,15+,16?,17+/m1/s1 | CON1C=C(C\C(S[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2 | -0.35774763095447737 | -3.5205895771739484 | Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Cauliflower / Kale / pak-choi / Savoy cabbage / Swede (Rutabaga) / Turnip | | | Show Entry |
| Progoitrin | 2-Hydroxy-3-butenyl-glucosinolate | PHUB000818 | 818 | 388.037761712 | C11H18NO10S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 2-Hydroxy-3-butenyl glucosinolate; 2-Hydroxybut-3-enyl glucosinolate; Glucorapiferin | | MYHSVHWQEVDFQT-ZCXQZIKDSA-M | 585-95-5 | (2S,4S,5S)-2-{[(1E,3R)-3-hydroxy-1-[(sulfonatooxy)imino]pent-4-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol | 388.38 | 3.32e+01 g/l | -1.28 | -1.09 | InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7+/t5-,6?,8+,9-,10?,11-/m0/s1 | [H][C@@](O)(C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O)C=C | -0.4496837995017546 | -3.59061489767781 | Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Common cabbage / Kale / Kohlrabi / Mustard / pak-choi / Savoy cabbage / Swede (Rutabaga) / Turnip | | | Show Entry |
| Sinalbin | 4-Hydroxybenzyl-glucosinolate | PHUB000819 | 819 | 425.045038164 | C14H19NO10S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 4-Hydroxybenzyl glucosinolate; Glucosinalbin; p-Hydroxybenzylglucosinolate | | WWBNBPSEKLOHJU-PUZZJGJESA-M | | | 425.42 | | | | InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10+/t9?,11-,12+,13?,14+/m1/s1 | OCC1O[C@@H](S\C(CC2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O | | | Mustard / Radish / Watercress | | | Show Entry |
| Sinigrin | 2-Propenyl-glucosinolate | PHUB000820 | 820 | 359.034473479 | C10H17NO9S2 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate; 2-Propenyl glucosinolate; Allylglucosinolate; Prop-2-enylglucosinolate | | PHZOWSSBXJXFOR-IUSWXCLFSA-M | | {[(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid | 359.36 | | | | InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6+/t5?,7-,8+,9?,10+/m1/s1 | OCC1O[C@@H](S\C(CC=C)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O | -0.49160518860207597 | -3.618347617962352 | Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Common cabbage / Horseradish / Kale / Mustard / Savoy cabbage / Wasabi | Allyl isothiocyanate-N-acetyl-L-cysteine / 1-cyano-2,3-epithiopropane / 3-butenenitrile / Allyl isothiocyanate | | Show Entry |
| Sulforaphane | 1-isothiocyanato-4-(methylsulfinyl)butane | PHUB000821 | 821 | 177.028206326 | C6H11NOS2 | N-containing compounds | Isothiocyanates | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 1-Isothiocyanato-4-(methanesulfinyl)butane; 4-isothiocyanatobutyl methyl sulfoxide; 4-Methylsulfinyl butyl isothiocyanate | | SUVMJBTUFCVSAD-UHFFFAOYSA-N | 4478-93-7 | 1-isothiocyanato-4-methanesulfinylbutane | 177.28 | 2.55e+00 g/l | 1.24 | -1.84 | InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 | CS(=O)CCCCN=C=S | 0.8677939234443838 | | Broccoli sprouts | Sulforaphane-N-acetyl-L-cysteine / Sulforaphane-glutathione / Sulforaphane-cysteine / Sulforaphane / Sulforaphane-cysteine-glycine / Erucin / Erucin-glutathione / Erucin-cysteine-glycine / Erucin-cysteine / Erucin-N-acetyl-cysteine / 2-thiothiazolidine-4-carboxylic acid | | Show Entry |
| Allyl isothiocyanate | Not Available | PHUB000822 | 822 | 99.014270339 | C4H5NS | N-containing compounds | Isothiocyanates | Not Available | Not Available | Not Available | Not Available | 2-Propenyl isothiocyanate; AITC | | ZOJBYZNEUISWFT-UHFFFAOYSA-N | 57-06-7 | 3-isothiocyanatoprop-1-ene | 99.15 | 3.21e-01 g/l | 1.90 | -2.49 | InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 | C=CCN=C=S | 0.6482851564875798 | | Horseradish / Mustard | Allyl isothiocyanate-N-acetyl-L-cysteine / Allyl isothiocyanate-glutathione / Allyl isothiocyanate-cysteine / Allyl isothiocyanate-cysteine-glycine | | Show Entry |
| Benzyl isothiocyanate | Not Available | PHUB000823 | 823 | 149.029920403 | C8H7NS | N-containing compounds | Isothiocyanates | Not Available | Not Available | Not Available | Not Available | BITC | | MDKCFLQDBWCQCV-UHFFFAOYSA-N | | (isothiocyanatomethyl)benzene | 149.21 | 5.66e-02 g/l | 3.22 | -3.42 | InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 | S=C=NCC1=CC=CC=C1 | 0.33684331500455744 | | Garden cress | | | Show Entry |
| Phenethyl isothiocyanate | Not Available | PHUB000824 | 824 | 163.045570468 | C9H9NS | N-containing compounds | Isothiocyanates | Not Available | Not Available | Not Available | Not Available | PEITC; Phenylethyl isothiocyanate | | IZJDOKYDEWTZSO-UHFFFAOYSA-N | 2257-09-2 | (2-isothiocyanatoethyl)benzene | 163.24 | 2.77e-02 g/l | 3.41 | -3.77 | InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 | S=C=NCCC1=CC=CC=C1 | 1.3558899414749934 | | Horseradish / Turnip / Watercress | | | Show Entry |
| Albine | Not Available | PHUB000825 | 825 | 232.157563272 | C14H20N2O | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | Dehydroalbine | | QJVOZXGJOGJKPT-FMKGYKFTSA-N | 53915-26-7 | | 232.327 | 2.74e+00 g/l | 0.39 | -1.93 | InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1 | C=CC[C@H]1NC[C@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2 | | | White lupin beans | | | Show Entry |
| Calystegin A3 | Not Available | PHUB000826 | 826 | 159.089543283 | C7H13NO3 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | | | XOCBOVUINUHZJA-RKXXOXFUSA-N | | (2R,3R)-8-azabicyclo[3.2.1]octane-1,2,3-triol | 159.185 | 6.60e+02 g/l | -1.19 | 0.62 | InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1 | O[C@@H]1CC2CCC(O)(N2)[C@@H]1O | 9.140574878413886 | 12.234223062209619 | | | | Show Entry |
| Calystegin B2 | Not Available | PHUB000827 | 827 | 175.084457903 | C7H13NO4 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | | | FXFBVZOJVHCEDO-NSULPUJOSA-N | | (1R,2R,3R,4S)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol | 175.184 | 7.33e+02 g/l | -1.81 | 0.62 | InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7+/m0/s1 | O[C@H]1C2CC[C@](O)(N2)[C@H](O)[C@@H]1O | 8.572879603048014 | 12.129613675619897 | | | | Show Entry |
| Gentianine | Not Available | PHUB000828 | 828 | 175.063328534 | C10H9NO2 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | | | DFNZYFAJQPLJFI-UHFFFAOYSA-N | | 5-ethenyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-one | 175.187 | 1.94e+01 g/l | 1.01 | -0.96 | InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2 | C=CC1=C2CCOC(=O)C2=CN=C1 | 3.0113062502608607 | | | | | Show Entry |
| Harman | Not Available | PHUB000829 | 829 | 182.08439833 | C12H10N2 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | 1-Methyl-beta-carboline; Aribine; Loturine; Passiflorine | | PSFDQSOCUJVVGF-UHFFFAOYSA-N | | 1-methyl-9H-pyrido[3,4-b]indole | 182.226 | 9.67e-02 g/l | 3.36 | -3.28 | InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 | CC1=C2NC3=CC=CC=C3C2=CC=N1 | 5.972448491323834 | 13.718027367541739 | | | | Show Entry |
| Harmine | Not Available | PHUB000830 | 830 | 212.094963014 | C13H12N2O | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | Banisterine; Leucoharmine; Telepathine; Yageine | | BXNJHAXVSOCGBA-UHFFFAOYSA-N | | 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole | 212.252 | 6.13e-02 g/l | 3.05 | -3.54 | InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 | COC1=CC=C2C(NC3=C2C=CN=C3C)=C1 | 6.153844207655581 | 13.542985998251853 | | | | Show Entry |
| Hyoscyamine | Not Available | PHUB000831 | 831 | 289.167793605 | C17H23NO3 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | Daturine; Duboisine | | RKUNBYITZUJHSG-LGGPCSOHSA-N | | 8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate | 289.375 | 2.52e+00 g/l | 2.19 | -2.06 | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1 | [H][C@](CO)(C(=O)OC1([H])CC2([H])CCC([H])(C1)N2C)C1=CC=CC=C1 | 9.385561870758496 | 15.145740617562414 | | | | Show Entry |
| Perlolyrine | Not Available | PHUB000832 | 832 | 264.089877634 | C16H12N2O2 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | | | KFUCYPGCMLPUMT-UHFFFAOYSA-N | | (5-{9H-pyrido[3,4-b]indol-1-yl}furan-2-yl)methanol | 264.284 | 8.92e-02 g/l | 2.66 | -3.47 | InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2 | OCC1=CC=C(O1)C1=NC=CC2=C1NC1=CC=CC=C21 | 2.788123060421007 | 12.433887143113585 | | | | Show Entry |
| Physoperuvine | Not Available | PHUB000833 | 833 | 141.115364107 | C8H15NO | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | 1-Hydroxytropane | | BKWVNPXVPQOROM-UHFFFAOYSA-N | | 8-methyl-8-azabicyclo[3.2.1]octan-1-ol | 141.214 | 3.81e+02 g/l | 0.68 | 0.43 | InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3 | CN1C2CCC1(O)CCC2 | 9.013518361442477 | 13.212127692903627 | | | | Show Entry |
| (-)-Salsolinol | Not Available | PHUB000834 | 834 | 179.094628663 | C10H13NO2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | | | IBRKLUSXDYATLG-LURJTMIESA-N | | (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol | 179.219 | 6.71e+00 g/l | 0.16 | -1.43 | InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 | C[C@@H]1NCCC2=CC(O)=C(O)C=C12 | 8.492597186151377 | 9.52443980965133 | Banana | Salsolinol-sulfate | | Show Entry |
| Scopolamine | Not Available | PHUB000835 | 835 | 303.14705816 | C17H21NO4 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | 6,7-Epoxytropine tropate; Hyoscine; Scopine tropate | | STECJAGHUSJQJN-PMFPHFEJSA-N | | 9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate | 303.358 | 6.61e+00 g/l | 1.40 | -1.66 | InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15?,16?/m1/s1 | [H][C@](CO)(C(=O)OC1CC2C3OC3C(C1)N2C)C1=CC=CC=C1 | 6.953523808607151 | 15.145739865848089 | | | | Show Entry |
| Arecaidine | Not Available | PHUB000836 | 836 | 141.078978598 | C7H11NO2 | N-containing compounds | Alkaloids | Pyrrolidine and piperidine alkaloids | N-containing compound metabolites | Alkaloid metabolites | Pyrrolidines and piperidines (parent, host and microbial metabolites) | Arecaine | | DNJFTXKSFAMXQF-UHFFFAOYSA-N | 499-04-7 | 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid | 141.17 | 5.10e+02 g/l | -1.43 | 0.56 | InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) | CN1CCC=C(C1)C(O)=O | 9.111089325162386 | 3.589299986919647 | Areca nut | Arecaidine | | Show Entry |
| Arecoline | Not Available | PHUB000837 | 837 | 155.094628663 | C8H13NO2 | N-containing compounds | Alkaloids | Pyrrolidine and piperidine alkaloids | N-containing compound metabolites | Alkaloid metabolites | Pyrrolidines and piperidines (parent, host and microbial metabolites) | | | HJJPJSXJAXAIPN-UHFFFAOYSA-N | 63-75-2 | methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate | 155.197 | 4.46e+02 g/l | 0.55 | 0.46 | InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 | COC(=O)C1=CCCN(C)C1 | 8.225681392301013 | | Areca nut | Arecoline | | Show Entry |
| Carpaine | Not Available | PHUB000838 | 838 | 478.377058098 | C28H50N2O4 | N-containing compounds | Alkaloids | Pyrrolidine and piperidine alkaloids | Not Available | Not Available | Not Available | | | AMSCMASJCYVAIF-QCVMBYIASA-N | | (1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2^{11,14}]triacontane-3,16-dione | 478.718 | 8.18e-04 g/l | 4.48 | -5.77 | InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1 | C[C@@H]1N[C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)N1 | 9.89867226939918 | | | | | Show Entry |
| Cucurbitine | Not Available | PHUB000839 | 839 | 130.07422757 | C5H10N2O2 | N-containing compounds | Alkaloids | Pyrrolidine and piperidine alkaloids | Not Available | Not Available | Not Available | 3-Amino-beta-proline | | DWAKXSZUASEUHH-RXMQYKEDSA-N | | (3R)-3-aminopyrrolidine-3-carboxylic acid | 130.147 | 2.62e+02 g/l | -3.19 | 0.30 | InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1 | N[C@@]1(CCNC1)C(O)=O | 10.675745589337183 | 1.693626764089385 | | | | Show Entry |
| Fagomine | Not Available | PHUB000840 | 840 | 147.089543283 | C6H13NO3 | N-containing compounds | Alkaloids | Pyrrolidine and piperidine alkaloids | Not Available | Not Available | Not Available | 3,4-Dihydroxy-2-piperidine-methanol | | YZNNBIPIQWYLDM-HSUXUTPPSA-N | | (2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol | 147.174 | 5.73e+02 g/l | -1.55 | 0.59 | InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1 | OC[C@H]1NCC[C@@H](O)[C@@H]1O | 8.630686174074768 | 13.431832079316843 | | | | Show Entry |
| Guvacine | Not Available | PHUB000841 | 841 | 127.063328534 | C6H9NO2 | N-containing compounds | Alkaloids | Pyrrolidine and piperidine alkaloids | N-containing compound metabolites | Alkaloid metabolites | Pyrrolidines and piperidines (parent, host and microbial metabolites) | 1,2,5,6-tetrahydro-3-pyridinecarboxylic acid; 1,2,5,6-tetrahydronicotinic acid | | QTDZOWFRBNTPQR-UHFFFAOYSA-N | 498-96-4 | 1,2,5,6-tetrahydropyridine-3-carboxylic acid | 127.143 | 3.08e+01 g/l | -2.24 | -0.62 | InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) | OC(=O)C1=CCCNC1 | 9.767888308840712 | 3.571960410080911 | Areca nut | Guvacine | | Show Entry |
| (-)-Pelletierine | Not Available | PHUB000842 | 842 | 141.115364107 | C8H15NO | N-containing compounds | Alkaloids | Pyrrolidine and piperidine alkaloids | Not Available | Not Available | Not Available | Isopelletierine | | JEIZLWNUBXHADF-MRVPVSSYSA-N | | 1-[(2R)-piperidin-2-yl]propan-2-one | 141.214 | 1.90e+01 g/l | 0.68 | -0.87 | InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/t8-/m1/s1 | CC(=O)C[C@H]1CCCCN1 | 9.864193023501715 | 18.791597527891952 | | | | Show Entry |
| Piperine | Not Available | PHUB000843 | 843 | 285.136493476 | C17H19NO3 | N-containing compounds | Alkaloids | Pyrrolidine and piperidine alkaloids | Not Available | Not Available | Not Available | 1-Piperinoylpiperidine | | MXXWOMGUGJBKIW-YPCIICBESA-N | | (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one | 285.343 | 1.49e-01 g/l | 3.38 | -3.28 | InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ | O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 | -0.13200194795020023 | | Pepper | | | Show Entry |
| Proline betaine | Not Available | PHUB000844 | 844 | 143.094628663 | C7H13NO2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | Cadabine; Stachydrine | | CMUNUTVVOOHQPW-LURJTMIESA-N | | (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate | 143.186 | 6.66e-01 g/l | -2.24 | -2.47 | InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 | C[N+]1(C)CCC[C@H]1C([O-])=O | | 3.258526077274334 | Crosne / Grapefruit / Lemon / Lime / Mandarin orange (Clementine, Tangerine) / Orange juice / Sweet orange | | Sweet orange | Show Entry |
| Trichostachine | Not Available | PHUB000845 | 845 | 271.120843411 | C16H17NO3 | N-containing compounds | Alkaloids | Pyrrolidine and piperidine alkaloids | Not Available | Not Available | Not Available | Piperyline; Pyrroperine | | GQIJYUMTOUBHSH-IJIVKGSJSA-N | | (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one | 271.316 | 4.35e-01 g/l | 3.01 | -2.80 | InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+ | O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCC1 | -0.2346267384054847 | | | | | Show Entry |
| Chaconine (alpha-) | Not Available | PHUB000846 | 846 | 851.503106035 | C45H73NO14 | N-containing compounds | Alkaloids | Steroid alkaloids | N-containing compound metabolites | Alkaloid metabolites | Steroid alkaloids (parent, host and microbial metabolites) | a-Chaconine; Chaconine; Conine | | TYNQWWGVEGFKRU-BAMJSYLTSA-N | | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10S,11S,14R,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | 852.072 | 2.90e-01 g/l | 1.87 | -3.47 | InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44+,45+/m0/s1 | [H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)CN2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@@]5(C)[C@@]4([H])CC[C@@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O | 11.784001120236216 | 12.218002600948317 | Potato | Chaconine (alpha-) | | Show Entry |
| Dehydrotomatine | Not Available | PHUB000847 | 847 | 1031.530108632 | C50H81NO21 | N-containing compounds | Alkaloids | Steroid alkaloids | Not Available | Not Available | Not Available | Tomatidenol 3-lycotetraoside | | BYMOGFTUZUEFHY-IMSFCOTOSA-N | | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'S,6S,7S,9S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 1032.184 | 1.82e+00 g/l | -0.09 | -2.75 | InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24?,25?,26?,27+,28?,29+,30+,31+,32?,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 | C[C@H]1C2C(CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)CN1 | 9.5391330235987 | 11.779276536240427 | Cherry tomato / Green tomato / Tomato | | | Show Entry |
| Demissidine | Not Available | PHUB000848 | 848 | 399.350115073 | C27H45NO | N-containing compounds | Alkaloids | Steroid alkaloids | Not Available | Not Available | Not Available | | | JALVTHFTYRPDMB-HRRTYWNUSA-N | | (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-ol | 399.663 | 2.21e-04 g/l | 5.02 | -6.26 | InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 | C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 | 12.437052139202105 | 18.296396321121705 | | | | Show Entry |
| Demissine | Not Available | PHUB000849 | 849 | 1017.550844077 | C50H83NO20 | N-containing compounds | Alkaloids | Steroid alkaloids | Not Available | Not Available | Not Available | beta-Demissidine glycoside | | KWRYHKRVKRBBBU-RDQTZTQHSA-N | | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-yl]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 1018.201 | 1.63e+00 g/l | 0.24 | -2.80 | InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1 | C[C@@H]1[C@@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | 12.422294078442892 | 11.69163135952237 | | | | Show Entry |
| Solamargine | Not Available | PHUB000850 | 850 | 867.498020655 | C45H73NO15 | N-containing compounds | Alkaloids | Steroid alkaloids | Not Available | Not Available | Not Available | | | MBWUSSKCCUMJHO-ZGXDEBHDSA-N | | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | 868.071 | 1.98e-01 g/l | 1.52 | -3.64 | InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN1 | 9.53968073522942 | 11.88593874237386 | Eggplant | | | Show Entry |
| Solanidine | Not Available | PHUB000851 | 851 | 397.334465009 | C27H43NO | N-containing compounds | Alkaloids | Steroid alkaloids | N-containing compound metabolites | Alkaloid metabolites | Steroid alkaloids (parent, host and microbial metabolites) | Purapuridine; Solamidine T; Solancarpidine; solanid-5-en-3beta-ol; Solatubine | | JVKYZPBMZPJNAJ-OQFNDJACSA-N | | (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol | 397.647 | 3.96e-04 g/l | 4.93 | -6.00 | InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 | [H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C | 12.46848020823706 | 18.20428950550382 | Potato | Solanidine | | Show Entry |
| Solanine (alpha-) | Not Available | PHUB000852 | 852 | 867.498020655 | C45H73NO15 | N-containing compounds | Alkaloids | Steroid alkaloids | N-containing compound metabolites | Alkaloid metabolites | Steroid alkaloids (parent, host and microbial metabolites) | Solatunine | | ZGVSETXHNHBTRK-WWELWOLRSA-N | 20562-02-1 | (2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 868.071 | 6.19e-01 g/l | 1.29 | -3.15 | InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1 | C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5CC(CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | 11.784741339747352 | 12.220431599446616 | Eggplant / Potato | Solanine (alpha-) | | Show Entry |
| Solasodine | Not Available | PHUB000853 | 853 | 413.329379629 | C27H43NO2 | N-containing compounds | Alkaloids | Steroid alkaloids | Not Available | Not Available | Not Available | Purpapuridine; Solancarpidine; Solasodine-S | | KWVISVAMQJWJSZ-VKROHFNGSA-N | | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-16-ol | 413.646 | 8.38e-04 g/l | 4.45 | -5.69 | InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CN1 | 9.5416478856025 | 18.204289505503816 | Eggplant | | | Show Entry |
| Solasonine | Not Available | PHUB000854 | 854 | 883.492935275 | C45H73NO16 | N-containing compounds | Alkaloids | Steroid alkaloids | Not Available | Not Available | Not Available | Purapurine; Solanine-S; Solasodamine | | QCTMYNGDIBTNSK-XEAAVONHSA-N | | (2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 884.07 | 4.10e-01 g/l | 0.90 | -3.33 | InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN1 | 9.539684949012674 | 11.886873840918451 | Eggplant | | | Show Entry |
| Tomatidine | Not Available | PHUB000855 | 855 | 415.345029693 | C27H45NO2 | N-containing compounds | Alkaloids | Steroid alkaloids | N-containing compound metabolites | Alkaloid metabolites | Steroid alkaloids (parent, host and microbial metabolites) | 5alpha-tomatidan-3beta-ol | | XYNPYHXGMWJBLV-VXPJTDKGSA-N | | (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-16-ol | 415.662 | 1.89e-04 g/l | 4.72 | -6.34 | InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 | 9.541647886074307 | 18.2963963211217 | | Tomatidine O-glucuronide | | Show Entry |
| Tomatine | Not Available | PHUB000856 | 856 | 1033.545758697 | C50H83NO21 | N-containing compounds | Alkaloids | Steroid alkaloids | Not Available | Not Available | Not Available | A''-Tomatidine; Lycopericin; Lycopersicin; Tomatine (alpha-) | | REJLGAUYTKNVJM-SGXCCWNXSA-N | 17406-45-0 | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 1034.2 | 1.71e+00 g/l | -0.14 | -2.78 | InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)CN1 | 9.539133055650797 | 11.779281985325845 | Cherry tomato / Green tomato / Ketchup / Tomato / Tomato juice | Tomatidine | | Show Entry |
| 6-Hydroxyluteolin | Not Available | PHUB000857 | 857 | 302.042652662 | C15H10O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,6,7,3',4'-Pentahydroxyflavone | | VYAKIUWQLHRZGK-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one | 302.238 | 1.90e-01 g/l | 2.36 | -3.20 | InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H | OC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1 | -5.367697866553417 | 6.750136043494176 | | | | Show Entry |
| 6-Hydroxyluteolin 7-O-rhamnoside | Not Available | PHUB000858 | 858 | 448.100561464 | C21H20O11 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | WBSLGYBCKVSSQR-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one | 448.38 | 1.41e+00 g/l | 1.32 | -2.50 | InChI=1S/C21H20O11/c1-7-16(25)19(28)20(29)21(30-7)32-14-6-13-15(18(27)17(14)26)11(24)5-12(31-13)8-2-3-9(22)10(23)4-8/h2-7,16,19-23,25-29H,1H3 | CC1OC(OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O | -3.612200378949558 | 7.514926693080516 | | | | Show Entry |
| 7,3',4'-Trihydroxyflavone | Not Available | PHUB000859 | 859 | 270.052823422 | C15H10O5 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | PVFGJHYLIHMCQD-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one | 270.24 | 1.04e-01 g/l | 3.07 | -3.42 | InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H | OC1=CC2=C(C=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1 | -5.372639914119746 | 6.50319266243559 | | | | Show Entry |
| 7,4'-Dihydroxyflavone | Not Available | PHUB000860 | 860 | 254.057908802 | C15H10O4 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | LCAWNFIFMLXZPQ-UHFFFAOYSA-N | | 7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 254.241 | 8.29e-02 g/l | 3.34 | -3.49 | InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H | OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2 | -5.37146336669763 | 6.503358652785241 | | 7,3',4'-Trihydroxyflavone | | Show Entry |
| Apigenin | Not Available | PHUB000861 | 861 | 270.052823422 | C15H10O5 | Polyphenols | Flavonoids | Flavones | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 5,7,4'-Trihydroxyflavone; chamomile; versulin | | KZNIFHPLKGYRTM-UHFFFAOYSA-N | 520-36-5 | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 270.24 | 1.18e-01 g/l | 3.07 | -3.36 | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H | OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 | -5.381179969028222 | 6.574691761170129 | Celery leaves / Celery stalks / Chamomile tea / Common oregano / Globe artichoke / Olive, black / Olive, green / Parsley | Apigenin 7-O-glucuronide / Apigenin / Apigenin 4'-O-glucuronide | | Show Entry |
| Apigenin 7,4'-dimethyl ether | Not Available | PHUB000862 | 862 | 298.084123551 | C17H14O5 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | LZERJKGWTQYMBB-UHFFFAOYSA-N | | 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one | 298.294 | 3.16e-02 g/l | 3.56 | -3.97 | InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3 | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC)C=C2O1 | -4.485557942629644 | 7.365720396590681 | | | | Show Entry |
| Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) | Not Available | PHUB000863 | 863 | 650.148299506 | C29H30O17 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | CWXBFJLEJGCTRB-PMUUMJNOSA-N | | 3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoic acid | 650.542 | 8.60e-01 g/l | 0.60 | -2.88 | InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7,18-19,23-31,36-40H,8-10H2,(H,33,34)/t18-,19-,23-,24-,25+,26-,27-,28-,29-/m1/s1 | O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O | -3.648685994337584 | 3.4823420421634887 | | | | Show Entry |
| Apigenin 7-O-diglucuronide | Not Available | PHUB000864 | 864 | 622.116999377 | C27H26O17 | Polyphenols | Flavonoids | Flavones | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | SJFTVAAHLRFBST-DBFWEQBMSA-N | | (2S,3S,4S,5R,6S)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid | 622.488 | 2.94e+00 g/l | 0.86 | -2.33 | InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O | -3.7322955043212 | 2.5995742175909466 | | | | Show Entry |
| Apigenin 7-O-glucoside | Not Available | PHUB000865 | 865 | 432.105646844 | C21H20O10 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | KMOUJOKENFFTPU-QNDFHXLGSA-N | | 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 432.381 | 9.71e-01 g/l | 0.68 | -2.65 | InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092343758667 | 7.297639893816179 | Globe artichoke / Olive, black / Roman camomile | Apigenin | | Show Entry |
| Apigenin 7-O-glucuronide | Not Available | PHUB000866 | 866 | 446.0849114 | C21H18O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | JBFOLLJCGUCDQP-ZFORQUDYSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid | 446.364 | 1.35e+00 g/l | 1.03 | -2.52 | InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 | [H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.6868267780685726 | 2.7392101984503436 | | Apigenin | | Show Entry |
| Apiin | Not Available | PHUB000867 | 867 | 564.147905582 | C26H28O14 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-β-D-glycero-tetrofuranosyl-(; 5,7,4'-trihydroxyflavone 7-O-[β-D-apiosyl-(1→2)-β-D-glucoside]; 7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyra; 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzo; 7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone; apigenin 7-O-[β-D-apiosyl-(1→2)-β-D-glucoside]; Apigenin 7-O-apiosyl-glucoside; Apigenin-7-O-(2-O-apiosyl)glucoside; apigenin-7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside; Apioside | | NTDLXWMIWOECHG-YRCFQSNFSA-N | 26544-34-3 | 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 564.496 | 1.53e+00 g/l | -0.17 | -2.57 | InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O | -2.981092569339453 | 7.297616365100709 | Celery leaves / Celery stalks / Roman camomile | | | Show Entry |
| Baicalein | Not Available | PHUB000868 | 868 | 270.052823422 | C15H10O5 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,6,7-Trihydroxyflavone | | FXNFHKRTJBSTCS-UHFFFAOYSA-N | | 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one | 270.24 | 1.53e-01 g/l | 3.19 | -3.25 | InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H | OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 | -5.3675431356589005 | 6.755033160681343 | | Baicalein / Baicalein-7-O-sulfate / Baicalein-6-O-glucuronide-7-O-glucuronide | | Show Entry |
| Carlinoside | Not Available | PHUB000869 | 869 | 580.142820202 | C26H28O15 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | XBGYTZHKGMCEGE-VYUBKLCTSA-N | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one | 580.495 | 8.23e+00 g/l | -0.75 | -1.85 | InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C(O)=C1 | -3.6447308934373415 | 5.737584425596325 | | | | Show Entry |
| Chrysin | Not Available | PHUB000870 | 870 | 254.057908802 | C15H10O4 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,7-Dihydroxyflavone | | RTIXKCRFFJGDFG-UHFFFAOYSA-N | | 5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 254.241 | 1.05e-01 g/l | 3.44 | -3.38 | InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H | OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 | -5.382203662884746 | 6.577777051084265 | | Chrysin / Chrysin glucuronide / Chrysin sulfate | | Show Entry |
| Chrysoeriol | Not Available | PHUB000871 | 871 | 300.063388106 | C16H12O6 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Luteolin 3'-Methyl ether | | SCZVLDHREVKTSH-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one | 300.266 | 6.84e-02 g/l | 3.07 | -3.64 | InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 | COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 | -4.77407043443259 | 6.57670924840807 | | Chrysoeriol | | Show Entry |
| Chrysin 5,7-dimethyl ether | Not Available | PHUB000872 | 872 | 282.089208931 | C17H14O4 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | JRFZSUMZAUHNSL-UHFFFAOYSA-N | | 5,7-dimethoxy-2-phenyl-4H-chromen-4-one | 282.295 | 1.63e-02 g/l | 3.29 | -4.24 | InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3 | COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 | -4.514411431675103 | | | | | Show Entry |
| Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) | Not Available | PHUB000873 | 873 | 680.15886419 | C30H32O18 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | IGMXPYZQDLGVQE-NJCUNIDNSA-N | | 3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid | 680.568 | 8.27e-01 g/l | 0.67 | -2.92 | InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/m1/s1 | COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O | -3.142379140564365 | 3.37299841818036 | | | | Show Entry |
| Chrysoeriol 7-O-(6''-malonyl-glucoside) | Not Available | PHUB000874 | 874 | 548.116605453 | C25H24O14 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | PLQBKZOSLQNLOX-GOZZSVHWSA-N | | 3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid | 548.453 | 3.54e-01 g/l | 1.28 | -3.19 | InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)/t18-,22-,23+,24-,25-/m1/s1 | COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O | -3.6491030254425296 | 3.3729988650430327 | | | | Show Entry |
| Chrysoeriol 7-O-apiosyl-glucoside | Not Available | PHUB000875 | 875 | 594.158470266 | C27H30O15 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 4',5,7-Trihydroxy-3'-methoxyflavone; 7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside]; Chrysoeriol-7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside; Graveobioside B | | GYQQQCVFOLKXGH-FSAPOUEDSA-N | 33579-63-4 | 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one | 594.522 | 1.23e+00 g/l | 0.02 | -2.68 | InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27?/m1/s1 | COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OCC(O)(CO)[C@H]3O)C=C2O1 | -2.981092569339453 | 7.308544384260717 | Celery leaves / Celery stalks | | | Show Entry |
| Chrysoeriol 7-O-glucoside | Not Available | PHUB000876 | 876 | 462.116211528 | C22H22O11 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | GAMYVSCDDLXAQW-MIUGBVLSSA-N | | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 462.407 | 7.08e-01 g/l | 0.63 | -2.82 | InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 | COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 | -2.981092343758667 | 7.308568513898867 | | | | Show Entry |
| Cirsilineol | Not Available | PHUB000877 | 877 | 344.089602855 | C18H16O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,4'-Dihydroxy-6,7,3'-trimethoxyflavone | | VKOSQMWSWLZQPA-UHFFFAOYSA-N | | | 344.319 | | | | InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 | COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1 | | | | | | Show Entry |
| Cirsiliol | Not Available | PHUB000878 | 878 | 330.073952791 | C17H14O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | IMEYGBIXGJLUIS-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one | 330.292 | 6.15e-02 g/l | 3.05 | -3.73 | InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3 | COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1OC | -4.566035110750861 | 7.868278671446154 | | | | Show Entry |
| Cirsimaritin | Not Available | PHUB000879 | 879 | 314.079038171 | C17H14O6 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,4'-Dihydroxy-6,7-dimethoxyflavone; 6,7-Dimethylscutellarein; Skrofullein | | ZIIAJIWLQUVGHB-UHFFFAOYSA-N | | 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one | 314.293 | 4.18e-02 g/l | 3.21 | -3.88 | InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 | COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1 | -4.565848756599379 | 7.871312358806117 | | | | Show Entry |
| Diosmetin | Not Available | PHUB000880 | 880 | 300.063388106 | C16H12O6 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Luteolin 4'-methyl ether | | MBNGWHIJMBWFHU-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one | 300.266 | 7.54e-02 g/l | 3.06 | -3.60 | InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 | COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O | -4.774841182688161 | 6.577279820841693 | | Diosmetin 3'-O-glucuronide | | Show Entry |
| Diosmin | Not Available | PHUB000881 | 881 | 608.17412033 | C28H32O15 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Diosmetin 7-O-rutinoside | | GZSOSUNBTXMUFQ-YFAPSIMESA-N | | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one | 608.549 | 1.54e+00 g/l | 0.08 | -2.60 | InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 | COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 | -3.612182351683661 | 7.311649827960178 | | Diosmetin | | Show Entry |
| Eupatilin | Not Available | PHUB000882 | 882 | 344.089602855 | C18H16O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Luteolin 4'-methyl ether | | DRRWBCNQOKKKOL-UHFFFAOYSA-N | | 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one | 344.319 | 4.22e-02 g/l | 2.89 | -3.91 | InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3 | COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O | -4.390903718177722 | 7.101252707592202 | | | | Show Entry |
| Eupatorin | Not Available | PHUB000883 | 883 | 344.089602855 | C18H16O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,3'-Dihydroxy-6,7,4'-trimethoxyflavone | | KLAOKWJLUQKWIF-UHFFFAOYSA-N | | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one | 344.319 | 4.47e-02 g/l | 2.95 | -3.89 | InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 | COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1 | -4.4000051265448645 | 7.9264359186126425 | | Eupatorin | | Show Entry |
| Gardenin B | Not Available | PHUB000884 | 884 | 358.10525292 | C19H18O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5-Hydroxy-6,7,8,4'-tetramethoxyflavone | | LXEVSYZNYDZSOB-UHFFFAOYSA-N | | 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one | 358.346 | 2.30e-02 g/l | 3.07 | -4.19 | InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3 | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2O | -4.300473967674063 | 8.46439946309098 | | | | Show Entry |
| Geraldone | Not Available | PHUB000885 | 885 | 284.068473486 | C16H12O5 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 7,4'-Dihydroxy-3'-methoxyflavone | | OUMMPAFEQHTYIZ-UHFFFAOYSA-N | | 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one | 284.267 | 5.38e-02 g/l | 3.37 | -3.72 | InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3 | COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2 | -4.771655119483574 | 6.505062139708078 | | | | Show Entry |
| Hispidulin | Not Available | PHUB000886 | 886 | 300.063388106 | C16H12O6 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,7,4'-Trihydroxy-6-methoxyflavone; 6-Methoxyapigenin; 6-Methylscutellarein | | IHFBPDAQLQOCBX-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one | 300.266 | 7.91e-02 g/l | 3.09 | -3.58 | InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 | COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O | -4.811140617550587 | 7.091060147517393 | Common oregano / Common sage / Common thyme / Mexican origano / Rosemary | Hispidulin | | Show Entry |
| Isoorientin | Not Available | PHUB000887 | 887 | 448.100561464 | C21H20O11 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Homoorientin; Luteolin 6-C-glucoside | | ODBRNZZJSYPIDI-VJXVFPJBSA-N | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one | 448.38 | 2.04e+00 g/l | 0.39 | -2.34 | InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 | [H][C@]1(CO)O[C@@]([H])(C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -2.979192626943843 | 6.13760442806852 | Rooibos tea | Isoorientin | | Show Entry |
| Isovitexin | Not Available | PHUB000889 | 889 | 432.105646844 | C21H20O10 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Apigenin 6-C-glucoside | | GLAAQZFBFGEBPS-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one | 432.381 | 1.73e+00 g/l | 0.37 | -2.40 | InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 | -2.979192626943843 | 6.137696568728923 | | Isovitexin | | Show Entry |
| Jaceosidin | Not Available | PHUB000890 | 890 | 330.073952791 | C17H14O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,7,4'-Trihydroxy-6,3'-dimethoxyflavone | | GLAAQZFBFGEBPS-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one | 330.292 | 6.28e-02 g/l | 3.05 | -3.72 | InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 | COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O | -4.55108091463019 | 7.097806054649312 | | Jaceosidin | | Show Entry |
| Lucenin-2 | Not Available | PHUB000891 | 891 | 610.153384886 | C27H30O16 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Luteolin 6,8-di-C-glucoside | | IQPNAANSBPBGFQ-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one | 610.521 | 1.14e+01 g/l | -0.97 | -1.73 | InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O | -3.6491264777456363 | 5.737438763745491 | | | | Show Entry |
| Luteolin | Not Available | PHUB000892 | 892 | 286.047738042 | C15H10O6 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one; 3',4',5,7-Tetrahydroxyflavone; 5,7,3',4'-Tetrahydroxyflavone; digitoflavone; Luteolol | | IQPNAANSBPBGFQ-UHFFFAOYSA-N | 491-70-3 | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | 286.239 | 1.38e-01 g/l | 2.73 | -3.32 | InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H | OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1 | -5.38235824096273 | 6.574503414493813 | Angelica / Apple / Broccoli / Common oregano / Common sage / Common thyme / Globe artichoke / Kiwi / Olive, black / Peppermint / Radicchio / Strawberry | Chrysoeriol / Luteolin / Luteolin 7-O-glucuronide / Luteolin-4-glucuronide / Luteolin-3-glucuronide / 3'-O-methyl-luteolin-7-O-Glucuronide / 4'-O-methyl-luteolin-3'-O-b-D-Glucuronide / 4'-O-methyl-luteolin-7-O-Glucuronide / Luteolin-3'-O-Sulfate | | Show Entry |
| Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside | Not Available | PHUB000893 | 893 | 666.143214126 | C29H30O18 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | YSXNEFJASLJGTK-YRCFQSNFSA-N | | 3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid | 666.541 | 1.04e+00 g/l | 0.51 | -2.81 | InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1 | OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O | -3.6493998792677895 | 3.3729970372132363 | | | | Show Entry |
| Luteolin 7-O-(2-apiosyl-glucoside) | Not Available | PHUB000894 | 894 | 580.142820202 | C26H28O15 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Graveobioside A.; Luteolin-7-O-[D-Apiofuranosyl-(1→2)-β-D-glucopyranoside] | | SPWLSDULYCMRFB-VMEISIRMSA-N | 63808-23-1 | 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one | 580.495 | 1.77e+00 g/l | -0.17 | -2.52 | InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O | -3.142379140564365 | 7.296778229262129 | Celery leaves / Celery stalks | | | Show Entry |
| Luteolin 7-O-diglucuronide | Not Available | PHUB000895 | 895 | 638.111913997 | C27H26O18 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | PEFNSGRTCBGNAN-QNDFHXLGSA-N | | (2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 638.487 | 4.26e+00 g/l | 0.47 | -2.18 | InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-26-20(36)17(33)19(35)23(44-26)25(40)45-27-21(37)16(32)18(34)22(43-27)24(38)39/h1-6,16-23,26-30,32-37H,(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27-/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC(=O)[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]([C@H]1O)C(O)=O | -3.7322216407176225 | 2.9960583712956907 | | | | Show Entry |
| Luteolin 7-O-glucoside | Not Available | PHUB000896 | 896 | 448.100561464 | C21H20O11 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl β-D-glucopyranoside; 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one; 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one; 7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone; Cynaroside; Glucoluteolin; Luteolin 7-O-glucopyranoside; Luteoloside | | VSUOKLTVXQRUSG-ZFORQUDYSA-N | 5373-11-5 | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 448.38 | 1.08e+00 g/l | 0.58 | -2.62 | InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092343758667 | 7.296801691468749 | Globe artichoke / Olive, black / Roman camomile | | | Show Entry |
| Luteolin 7-O-glucuronide | Not Available | PHUB000897 | 897 | 462.07982602 | C21H18O12 | Polyphenols | Flavonoids | Flavones | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | VSUOKLTVXQRUSG-ZFORQUDYSA-N | | (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 462.363 | 1.38e+00 g/l | 1.22 | -2.52 | InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 | [H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.6868267780685726 | 2.7391979384789336 | Lettuce | | | Show Entry |
| Luteolin 7-O-malonyl-glucoside | Not Available | PHUB000898 | 898 | 534.100955388 | C24H22O14 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | MGYBYJXAXUBTQF-FOBVWLSUSA-N | | 3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid | 534.426 | 6.41e-01 g/l | 1.26 | -2.92 | InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1 | O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O | -3.6491030254425296 | 3.372997481735943 | | | | Show Entry |
| Luteolin 7-O-rutinoside | Not Available | PHUB000899 | 899 | 594.158470266 | C27H30O15 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosid; 3',4',5,7-Tetrahydroxyflavone; 7-O-[α-L-Rhamnopyranosyl-(1→6)-β-D-glucopyranoside]; 7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydrox; luteolin 7-O-neohesperidoside; Luteolin-7-O-rhamnoside; Luteoline-7-rhamnoglucoside; Scolymoside | | FHHSEFRSDKWJKJ-UHFFFAOYSA-N | 25694-72-8 | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one | 594.522 | 2.07e+00 g/l | 0.01 | -2.46 | InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | -3.6486859942971344 | 7.296797205563374 | Globe artichoke | | | Show Entry |
| Nepetin | Not Available | PHUB000900 | 900 | 316.058302726 | C16H12O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,7,3',4'-Tetrahydroxy-6-methoxyflavone; 6-Methoxyluteolin | | FHHSEFRSDKWJKJ-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one | 316.265 | 1.17e-01 g/l | 2.75 | -3.43 | InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 | COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O | -4.811468577943619 | 7.090526422135832 | | | | Show Entry |
| Nobiletin | Not Available | PHUB000901 | 901 | 402.131467668 | C21H22O8 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,6,7,8,3',4'-Hexamethoxyflavone | | MRIAQLRQZPPODS-UHFFFAOYSA-N | | 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one | 402.399 | 9.20e-03 g/l | 2.62 | -4.64 | InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 | COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC | -4.1447983525246785 | | | Nobiletin / 5'-Demethylnobiletin / 3'-Demethylnobiletin / 4'-Demethylnobiletin / 3′,4′-didemethylnobiletin / 4′,5′-didemethylnobiletin | | Show Entry |
| Pebrellin | Not Available | PHUB000902 | 902 | 374.10016754 | C19H18O8 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,6-Dihydroxy-7,8,3',4'-tetramethoxyflavone | | AREVFHPDZQHBHI-UHFFFAOYSA-N | | 2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one | 374.345 | 4.80e-02 g/l | 2.63 | -3.89 | InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3 | COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O | -4.3027706073531045 | 8.114959121453861 | | | | Show Entry |
| Rhoifolin | Not Available | PHUB000903 | 903 | 578.163555646 | C27H30O14 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Apigenin 7-O-neohesperidoside | | PTKZEWKSNFRXLZ-UHFFFAOYSA-N | | 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 578.523 | 2.55e+00 g/l | -0.00 | -2.36 | InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O | -2.9810925693394505 | 7.2976229448889365 | | | | Show Entry |
| Rhoifolin 4'-O-glucoside | Not Available | PHUB000904 | 904 | 740.216379068 | C33H40O19 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Apigenin 7-O-neohesperidoside 4'-glucoside | | JVXZRQGOGOXCEC-UHFFFAOYSA-N | | 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one | 740.664 | 4.04e+00 g/l | -0.57 | -2.26 | InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3 | CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O | -3.648395345629195 | 7.314196448026846 | | | | Show Entry |
| Scutellarein | Not Available | PHUB000905 | 905 | 286.047738042 | C15H10O6 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,6,7,4'-Tetrahydroxyflavone; 6-Hydroxyapigenin | | JVXZRQGOGOXCEC-UHFFFAOYSA-N | | 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | 286.239 | 1.56e-01 g/l | 2.74 | -3.26 | InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H | OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(O)=C2O | -5.366519016967321 | 6.750400043365413 | | Scutellarein | | Show Entry |
| Sinensetin | Not Available | PHUB000906 | 906 | 372.120902984 | C20H20O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,6,7,3',4'-Pentamethoxyflavone | | LKMNXYDUQXAUCZ-UHFFFAOYSA-N | | 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one | 372.373 | 8.48e-03 g/l | 2.98 | -4.64 | InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3 | COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1 | -4.1999661548486955 | | | Sinensetin / 5,3′-didemethylsinensetin / 5,4′-didemethylsinensetin | | Show Entry |
| Tangeretin | Not Available | PHUB000907 | 907 | 372.120902984 | C20H20O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,6,7,8,4'-Pentamethoxyflavone | | ULSUXBXHSYSGDT-UHFFFAOYSA-N | | 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one | 372.373 | 9.30e-03 g/l | 2.88 | -4.60 | InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 | COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 | -4.213504789736568 | | | Tangeretin / 4 '-Demethyltangeretin | | Show Entry |
| Tetramethylscutellarein | Not Available | PHUB000908 | 908 | 342.1103383 | C19H18O6 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5,6,7,4'-Tetramethoxyflavone | | URSUMOWUGDXZHU-UHFFFAOYSA-N | | 5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one | 342.347 | 1.05e-02 g/l | 3.17 | -4.51 | InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3 | COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1 | -4.278862093058317 | | | | | Show Entry |
| Thymonin | Not Available | PHUB000909 | 909 | 360.084517475 | C18H16O8 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | QZBUZNZTCQCSJK-UHFFFAOYSA-N | | 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one | 360.318 | 8.20e-02 g/l | 2.71 | -3.64 | InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3 | COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1 | -4.4290993791559385 | 8.099201110996193 | | | | Show Entry |
| Tricin | Not Available | PHUB000910 | 910 | 330.073952791 | C17H14O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Tricetin 3',5'-dimethyl ether | | HRGUSFBJBOKSML-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one | 330.292 | 5.96e-02 g/l | 3.05 | -3.74 | InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3 | COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 | -4.540443684853466 | 6.5738458974424345 | | Tricin | | Show Entry |
| Vicenin 2 | Not Available | PHUB000911 | 911 | 594.158470266 | C27H30O15 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Apigenin 6,8-di-C-glucoside | | FIAAVMJLAGNUKW-VQVVXJKKSA-N | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one | 594.522 | 9.88e+00 g/l | -0.97 | -1.78 | InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 | [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C(=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1)[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -3.644730897621573 | 5.737497455154958 | Orange juice | Vicenin 2 | | Show Entry |
| Vitexin | Not Available | PHUB000912 | 912 | 432.105646844 | C21H20O10 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Apigenin 8-C-glucoside | | CWHSNVYWYFOEQJ-XOOUWMDMSA-N | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one | 432.381 | 1.73e+00 g/l | 0.36 | -2.40 | InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 | -2.9791926292654134 | 6.172757071352738 | | Vitexin | | Show Entry |
| Cafestol (2-hydroxy-, 3,4-epoxide, glutathione conjugate) | Not Available | PHUB000913 | 913 | 655.277480455 | C30H45N3O11S | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | CWHSNVYWYFOEQJ-XOOUWMDMSA-N | | 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[(1S,12S,17R)-6,10,17-trihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5(9)-en-7-yl]sulfanyl}ethyl}carbamoyl)butanoic acid | 655.76 | 4.18e-01 g/l | -3.08 | -3.20 | InChI=1S/C30H45N3O11S/c1-28-9-18(35)24-22(15(28)6-7-29-8-14(2-4-19(28)29)30(43,12-29)13-34)23(39)27(44-24)45-11-17(25(40)32-10-21(37)38)33-20(36)5-3-16(31)26(41)42/h14-19,23,27,34-35,39,43H,2-13,31H2,1H3,(H,32,40)(H,33,36)(H,37,38)(H,41,42)/t14?,15?,16?,17?,18?,19?,23?,27?,28-,29+,30+/m1/s1 | C[C@@]12CC(O)C3=C(C(O)C(O3)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1CC[C@@]13CC(CCC21)[C@@](O)(CO)C3 | 9.311345895281136 | 1.781959152250963 | | Cafestol | | Show Entry |
| Cafestol (2-hydroxy-) | Not Available | PHUB000914 | 914 | 332.198759382 | C20H28O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | XKTUWCSUXHKDDV-BMCYQSCNSA-N | | | 332.44 | 7.28e-02 g/l | 1.87 | -3.66 | InChI=1S/C20H28O4/c1-18-9-15(22)17-13(5-7-24-17)14(18)4-6-19-8-12(2-3-16(18)19)20(23,10-19)11-21/h5,7,12,14-16,21-23H,2-4,6,8-11H2,1H3/t12?,14?,15?,16?,18-,19+,20+/m1/s1 | C[C@@]12CC(O)C3=C(C=CO3)C1CC[C@@]13C[C@H](CCC21)[C@@](O)(CO)C3 | | | | Cafestol | | Show Entry |
| Cafestol (2-hydroxy-,3,4-epoxide) | Not Available | PHUB000915 | 915 | 348.193674002 | C20H28O5 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | HTBXMMAMMYSHPY-UTHCWJHUSA-N | | (1S,13S,17R,18R)-18-(hydroxymethyl)-13-methyl-7,9-dioxahexacyclo[15.2.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{6,8}]icos-5(10)-ene-11,18-diol | 348.439 | 3.31e-01 g/l | 0.59 | -3.02 | InChI=1S/C20H28O5/c1-18-7-12(22)15-14(16-17(24-15)25-16)11(18)4-5-19-6-10(2-3-13(18)19)20(23,8-19)9-21/h10-13,16-17,21-23H,2-9H2,1H3/t10?,11?,12?,13?,16?,17?,18-,19+,20+/m1/s1 | C[C@@]12CC(O)C3=C(C4OC4O3)C1CC[C@@]13C[C@@H](CCC21)[C@@](O)(CO)C3 | -3.075750749555005 | 13.469958411618176 | | Cafestol | | Show Entry |
| Cafestol glucuronide | Not Available | PHUB000916 | 916 | 492.5678392 | C26H36O9 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane | | | | | 492.235935 | | | | | | | | | Cafestol | | Show Entry |
| Cafestol sulfate | Not Available | PHUB000917 | 917 | 396.5042844 | C20H28O6S | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | | | | 396.160662 | | | | | | | | | Cafestol | | Show Entry |
| Kahweol glucuronide | Not Available | PHUB000918 | 918 | 490.5518874 | C26H34O9 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | | | | 490.220285 | | | | | | | | | Kahweol | | Show Entry |
| Kahweol sulfate | Not Available | PHUB000919 | 919 | 394.4883325 | C20H26O6S | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | | | | 394.145012 | | | | | | | | | Kahweol | | Show Entry |
| Phytanic acid | Not Available | PHUB000920 | 920 | 312.302830528 | C20H40O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | Phytanoic acid | | RLCKHJSFHOZMDR-PWCSWUJKSA-N | | (7R,11R)-3,7,11,15-tetramethylhexadecanoic acid | 312.538 | 8.17e-05 g/l | 7.28 | -6.58 | InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O | | 5.040832283720321 | | Phytol | | Show Entry |
| Phytenic acid (trans-delta 2-) | Not Available | PHUB000921 | 921 | 310.287180464 | C20H38O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | WDWBNNBRPVEEOD-PFXVRADUSA-N | | (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid | 310.522 | 1.22e-04 g/l | 7.12 | -6.41 | InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15+/t17-,18-/m1/s1 | [H]\C(C(O)=O)=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C | | 4.9257655252897425 | | Phytol | | Show Entry |
| Phytenic acid (cis-delta 2-) | Not Available | PHUB000922 | 922 | 310.287180464 | C20H38O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | WDWBNNBRPVEEOD-UMSXXIAASA-N | | (2Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid | 310.522 | 1.22e-04 g/l | 7.12 | -6.41 | InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15-/t17-,18-/m1/s1 | [H]\C(C(O)=O)=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C | | 4.9257655252897425 | | Phytol | | Show Entry |
| Phytenic acid (trans-delta 3-) | Not Available | PHUB000923 | 923 | 310.287180464 | C20H38O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | GGJDCSATCZWAPI-IWBCJCCCSA-N | | (3E,7R,11R)-3,7,11,15-tetramethylhexadec-3-enoic acid | 310.522 | 1.18e-04 g/l | 7.18 | -6.42 | InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h14,16-18H,6-13,15H2,1-5H3,(H,21,22)/b19-14+/t17-,18-/m1/s1 | [H]\C(CC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(\C)CC(O)=O | | 4.926738813307439 | | Phytol | | Show Entry |
| Phytenic acid (cis-delta 3-) | Not Available | PHUB000924 | 924 | 310.287180464 | C20H38O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | GGJDCSATCZWAPI-UEJLOKKHSA-N | | (3Z,7R,11R)-3,7,11,15-tetramethylhexadec-3-enoic acid | 310.522 | 1.18e-04 g/l | 7.18 | -6.42 | InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h14,16-18H,6-13,15H2,1-5H3,(H,21,22)/b19-14-/t17-,18-/m1/s1 | [H]\C(CC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(/C)CC(O)=O | | 4.926738813307439 | | Phytol | | Show Entry |
| Phytenic acid (3-methylene) | Not Available | PHUB000925 | 925 | 310.287180464 | C20H38O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | QNHDJVMLIZENIR-QZTJIDSGSA-N | | (7R,11R)-7,11,15-trimethyl-3-methylidenehexadecanoic acid | 310.522 | 3.19e-04 g/l | 6.88 | -5.99 | InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-18H,5-15H2,1-4H3,(H,21,22)/t17-,18-/m1/s1 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=C)CC(O)=O | | 4.9267310764483065 | | Phytol | | Show Entry |
| Hydroxyphytanic acid (alpha-) | Not Available | PHUB000926 | 926 | 328.297745148 | C20H40O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | CGKMKXBKVBXUGK-YYZRRKBYSA-N | | (7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid | 328.537 | 7.90e-04 g/l | 6.31 | -5.62 | InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16-,17-,18?,19?/m1/s1 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(O)C(O)=O | -3.8960027870429257 | 4.370703115872592 | | Phytol | | Show Entry |
| Pristanic acid | Not Available | PHUB000927 | 927 | 298.287180464 | C19H38O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | XLKXIWMHACWINL-ILDWOOSOSA-N | | 2,6,10,14-tetramethylpentadecanoic acid | 298.511 | 1.36e-04 g/l | 6.90 | -6.34 | InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21) | CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O | | 4.999793865317857 | | Phytol | | Show Entry |
| 14-Hydroxycaryophyllene-5,6-oxide | Not Available | PHUB000928 | 928 | 236.177630013 | C15H24O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | XLKXIWMHACWINL-ILDWOOSOSA-N | | [(1R,10S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-12-yl]methanol | 236.355 | 9.23e-02 g/l | 2.30 | -3.41 | InChI=1S/C15H24O2/c1-10-4-5-13-15(3,17-13)7-6-12-11(10)8-14(12,2)9-16/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13?,14?,15?/m1/s1 | [H][C@]12CC(C)(CO)[C@]1([H])CCC1(C)OC1CCC2=C | -1.4131978016769473 | 18.16628022543005 | | Caryophyllen-beta | | Show Entry |
| Caryophyllene-5,6-oxide-2,12-glycol | Not Available | PHUB000929 | 929 | 254.188194697 | C15H26O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | OHDVDXBNIVPOOL-OIPGIEPVSA-N | | (1R,10S)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-ol | 254.37 | 6.79e-01 g/l | 1.49 | -2.57 | InChI=1S/C15H26O3/c1-13(2)8-11-10(13)4-6-14(3)12(18-14)5-7-15(11,17)9-16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12?,14?,15?/m1/s1 | [H][C@]12CC(C)(C)[C@]1([H])CCC1(C)OC1CCC2(O)CO | -3.075601029783077 | 13.688803396051544 | | Caryophyllen-beta | | Show Entry |
| Nootkatone-13,14-diol | Not Available | PHUB000930 | 930 | 252.172544633 | C15H24O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | LKZRUFUJHRFLEY-UHFFFAOYSA-N | | 6-(1,2-dihydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one | 252.354 | 5.49e-01 g/l | 1.58 | -2.66 | InChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3 | CC1CC(=O)C=C2CCC(CC12C)C(C)(O)CO | -3.0715532782015496 | 13.871581391276777 | | Nootkatone | | Show Entry |
| 3,7-Dimethyl-2-octaen-1,8-dioic acid | Not Available | PHUB000933 | 933 | 200.104858995 | C10H16O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | KWIQWVWDQRSGSQ-VMPITWQZSA-N | | (2E)-3,7-dimethyloct-2-enedioic acid | 200.234 | 1.24e+00 g/l | 1.59 | -2.21 | InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+ | CC(CCC\C(C)=C\C(O)=O)C(O)=O | | 4.203096818107816 | | Farnesol | | Show Entry |
| 3,7-Dimethyl-6-octaen-1,8-dioic acid | Not Available | PHUB000934 | 934 | 200.104858995 | C10H16O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | KSRDBWKRNKJWQI-OAMUUVBCSA-N | | (2E)-2,6-dimethyloct-2-enedioic acid | 200.234 | 9.81e-01 g/l | 1.68 | -2.31 | InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+ | CC(CC\C=C(/C)C(O)=O)CC(O)=O | | 4.195046373749182 | | Farnesol | | Show Entry |
| 3,7-Dimethyl-2,7-decadien-1,10-dioic acid | Not Available | PHUB000935 | 935 | 226.12050906 | C12H18O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | KSRDBWKRNKJWQI-OAMUUVBCSA-N | | (2E,7E)-3,7-dimethyldeca-2,7-dienedioic acid | 226.272 | 2.65e-01 g/l | 1.98 | -2.93 | InChI=1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,8H,3-5,7H2,1-2H3,(H,13,14)(H,15,16)/b9-6+,10-8+ | C\C(CCC\C(C)=C\C(O)=O)=C/CC(O)=O | | 4.629140946820866 | | Farnesol | | Show Entry |
| 3,7-Dimethyl-octan-1,8-dioic acid | Not Available | PHUB000936 | 936 | 202.12050906 | C10H18O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | FNRNRFWWJJZSTN-RMKNXTFCSA-N | | 2,6-dimethyloctanedioic acid | 202.25 | 1.50e+00 g/l | 1.69 | -2.13 | InChI=1S/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14) | CC(CCCC(C)C(O)=O)CC(O)=O | | 4.290095199568978 | | Farnesol | | Show Entry |
| 3,7-Dimethyl-7-decaen-1,10-dioic acid | Not Available | PHUB000937 | 937 | 228.136159124 | C12H20O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | GNEHABOQLSVVFN-YFVJMOTDSA-N | | (3E)-4,8-dimethyldec-3-enedioic acid | 228.288 | 4.44e-01 g/l | 2.15 | -2.71 | InChI=1S/C12H20O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,10H,3-5,7-8H2,1-2H3,(H,13,14)(H,15,16)/b9-6+ | CC(CCC\C(C)=C\CC(O)=O)CC(O)=O | | 4.714898923114915 | | Farnesol | | Show Entry |
| Farnesol glucuronide | Not Available | PHUB000938 | 938 | 398.230453435 | C21H34O7 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | Farnesyl glucuronide | | FLIKBVTXNBEPQQ-RDUMTQBOSA-N | | 3,4,5-trihydroxy-6-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxane-2-carboxylic acid | 398.496 | 2.86e-01 g/l | 2.65 | -3.14 | InChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b14-9+,15-11+ | CC(C)=CCC\C(C)=C\CC\C(C)=C\COC1OC(C(O)C(O)C1O)C(O)=O | -3.686499906717 | 3.566985289521737 | | Farnesol | | Show Entry |
| 12-Hydroxyfarnesol | Not Available | PHUB000939 | 939 | 238.193280077 | C15H26O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | FLIKBVTXNBEPQQ-RDUMTQBOSA-N | | (2E,6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene-1,12-diol | 238.371 | 1.42e-01 g/l | 3.52 | -3.22 | InChI=1S/C15H26O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h6,9-10,16-17H,4-5,7-8,11-12H2,1-3H3/b13-6+,14-10+,15-9+ | C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO | -2.0797068162575387 | 16.158211152107278 | | Farnesol | | Show Entry |
| Hydroxyfarnesol glucuronide | Not Available | PHUB000940 | 940 | 414.4973977 | C21H34O8 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | 414.22537 | | | | | | | | | Farnesol | | Show Entry |
| Farnesoic acid | Not Available | PHUB000942 | 942 | 236.177630013 | C15H24O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | WJHFZYAELPOJIV-UHFFFAOYSA-N | | 3,7,11-trimethyldodeca-2,6,10-trienoic acid | 236.355 | 4.12e-02 g/l | 4.68 | -3.76 | InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17) | CC(C)=CCCC(C)=CCCC(C)=CC(O)=O | | 4.921709973191047 | | Farnesol | | Show Entry |
| Farnesyl monophosphate | Not Available | PHUB000943 | 943 | 302.164696347 | C15H27O4P | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | ALEWCKXBHSDCCT-FBXUGWQNSA-N | | {[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phosphonic acid | 302.351 | 2.65e-02 g/l | 3.40 | -4.06 | InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9-,15-11- | CC(C)=CCC\C(C)=C/CC\C(C)=C/COP(O)(O)=O | | 1.785397553289238 | | Farnesol | | Show Entry |
| Farnesyl pyrophosphate | Not Available | PHUB000944 | 944 | 382.131027238 | C15H28O7P2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | VWFJDQUYCIWHTN-YFVJMOTDSA-N | | {[hydroxy({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid | 382.33 | 8.07e-02 g/l | 2.40 | -3.68 | InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+ | [H]\C(CC\C(C)=C(/[H])COP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C | | 1.7672186885241004 | | Farnesol | | Show Entry |
| Oleanolic acid (Hydroxyl-) | Not Available | PHUB000945 | 945 | 472.7111727 | C30H48O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | | | | | | 472.35526 | | | | | | | | | Oleanolic acid | | Show Entry |
| Oleanolic acid (Dihydroxyl-) | Not Available | PHUB000946 | 946 | 488.7104778 | C30H48O5 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | | | | | | 488.350175 | | | | | | | | | Oleanolic acid | | Show Entry |
| Glycyrrhetinic acid 3-O-glucuronide | Not Available | PHUB000948 | 948 | 646.371697939 | C36H54O10 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | 3beta-monoglucuronyl-18beta-glycyrrhetinic acid | | HLDYLAJAWSKPFZ-HBKAJLBFSA-N | | (2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 646.818 | 1.06e-02 g/l | 3.97 | -4.78 | InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29-,32+,33-,34-,35+,36+/m0/s1 | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O | -3.686499495698764 | 3.5367642642030934 | | Glycyrrhizin | | Show Entry |
| Glycyrrhetinic acid 30-O-glucuronide | Not Available | PHUB000949 | 949 | 646.371697939 | C36H54O10 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | | | PCQOITPWNKCXLU-TYBNYSPSSA-N | | 6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 646.818 | 1.06e-02 g/l | 3.73 | -4.79 | InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)38)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(44)46-29-25(41)23(39)24(40)26(45-29)28(42)43/h16,19,21-27,29,38-41H,8-15,17H2,1-7H3,(H,42,43)/t19-,21-,22-,23?,24?,25?,26?,27+,29?,32+,33-,34-,35+,36+/m0/s1 | CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O | -0.8350448889648998 | 3.4623930357067634 | | Glycyrrhizin | | Show Entry |
| Glycyrrhetinic acid 3-O-sulfate | Not Available | PHUB000950 | 950 | 550.296424995 | C30H46O7S | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | | | IKLVARHEXXESBF-YKLVYJNSSA-N | | (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid | 550.75 | 4.51e-04 g/l | 2.47 | -6.09 | InChI=1S/C30H46O7S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)37-38(34,35)36)20(31)16-18-19-17-27(4,24(32)33)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23H,8-15,17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O | -5.103019387855211 | -1.3782972080487363 | | Glycyrrhizin | | Show Entry |
| Glycyrrhetinic acid 3-O-sulfate-30-glucuronide | Not Available | PHUB000951 | 951 | 726.328512973 | C36H54O13S | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | | | PDPCLPSFPOLUFQ-TYBNYSPSSA-N | | 6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 726.88 | 3.53e-02 g/l | 2.14 | -4.31 | InChI=1S/C36H54O13S/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)49-50(44,45)46)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(43)48-29-25(40)23(38)24(39)26(47-29)28(41)42/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,44,45,46)/t19-,21-,22-,23?,24?,25?,26?,27+,29?,32+,33-,34-,35+,36+/m0/s1 | [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O | -3.6868987921058802 | -1.37800898119916 | | Glycyrrhizin | | Show Entry |
| Ginsenoside Rh1 | Not Available | PHUB000953 | 953 | 638.439383576 | C36H62O9 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | | | RAQNTCRNSXYLAH-GMRSYGDLSA-N | | (2R,3R,4S,5S,6R)-2-{[(3aR,3bR,5S,7S,9aR,11R)-7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 638.883 | 7.43e-02 g/l | 2.68 | -3.93 | InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21-,22+,23-,24?,25+,26?,27-,28+,29-,30?,31-,33-,34-,35-,36+/m1/s1 | CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.838900957340167 | 12.207106820940874 | | Ginsenoside Re | | Show Entry |
| Ginsenoside Rg2 | Not Available | PHUB000954 | 954 | 784.497292378 | C42H72O13 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | | | QOVKKEKBURQILF-HOJASPKOSA-N | | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(3aR,5R,9aR,11S)-7,11-dihydroxy-1-[(5E)-2-hydroxy-6-methyloct-5-en-2-yl]-3a,6,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | 785.025 | 1.75e-01 g/l | 1.69 | -3.65 | InChI=1S/C42H72O13/c1-9-20(2)11-10-14-42(8,51)22-12-15-40(6)24-18-26(36-39(4,5)28(45)13-16-41(36,7)23(24)17-25(44)29(22)40)53-38-35(33(49)31(47)27(19-43)54-38)55-37-34(50)32(48)30(46)21(3)52-37/h11,21-38,43-51H,9-10,12-19H2,1-8H3/b20-11+/t21-,22?,23?,24?,25-,26+,27+,28?,29?,30-,31+,32+,33-,34+,35+,36?,37-,38+,40+,41+,42-/m0/s1 | CC\C(C)=C\CCC(C)(O)C1CC[C@@]2(C)C1[C@@H](O)CC1C2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C2C(C)(C)C(O)CC[C@]12C | -2.9010946832290703 | 12.098254574189765 | | Ginsenoside Re | | Show Entry |
| Ginsenoside F1 | Not Available | PHUB000955 | 955 | 638.439383576 | C36H62O9 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | | | QLPKLNOLHUEWSE-RQVRODNYSA-N | | (2S,3R,4R,5S,6R)-2-{[(2R)-2-[(1S,3aR,5R,9aR,11S)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 638.883 | 6.95e-02 g/l | 2.54 | -3.96 | InChI=1S/C36H62O9/c1-19(2)10-9-12-36(8,45-31-28(43)27(42)26(41)24(18-37)44-31)35(7)15-14-34(6)21-16-22(38)29-32(3,4)25(40)11-13-33(29,5)20(21)17-23(39)30(34)35/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22-,23+,24-,25?,26-,27-,28-,29?,30?,31+,33-,34-,35+,36-/m1/s1 | CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@]1(C)CC[C@@]2(C)C1[C@@H](O)CC1C2C[C@@H](O)C2C(C)(C)C(O)CC[C@]12C | -2.841679048634017 | 12.207004964999417 | | Ginsenoside Re | | Show Entry |
| Protopanaxatriol | Not Available | PHUB000956 | 956 | 476.386560154 | C30H52O4 | Terpenoids | Triterpenoids | Saponins | Terpenoid metabolites | Triterpenoid metabolites | Saponins (parent, host and microbial metabolites) | | | SHCBCKBYTHZQGZ-SUQVNWBZSA-N | 1453-93-6 | (3aR,3bR,5S,7S,9aR,11R)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7,11-triol | 476.742 | 1.57e-02 g/l | 4.21 | -4.48 | InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21+,22?,23+,24?,25?,27-,28-,29-,30-/m1/s1 | CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@@]21C | -2.838900955638488 | 14.207891487177147 | Ginseng | | | Show Entry |
| Camphene-2,10-glycol | Not Available | PHUB000957 | 957 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | AVCGLLALGWYORY-KTOWXAHTSA-N | | (2S)-2-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-ol | 170.252 | 1.35e+01 g/l | 1.58 | -1.10 | InChI=1S/C10H18O2/c1-9(2)7-3-4-8(5-7)10(9,12)6-11/h7-8,11-12H,3-6H2,1-2H3/t7?,8?,10-/m0/s1 | CC1(C)C2CCC(C2)[C@@]1(O)CO | -3.082676192791503 | 13.40531771679107 | | Camphene | | Show Entry |
| Camphene-10,2-glycol | Not Available | PHUB000958 | 958 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | CFXJOMGPUADAJE-UHFFFAOYSA-N | | (2S)-2-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-ol | 170.252 | 1.35e+01 g/l | 1.58 | -1.10 | InChI=1S/C10H18O2/c1-9(2)7-3-4-8(5-7)10(9,12)6-11/h7-8,11-12H,3-6H2,1-2H3/t7?,8?,10-/m0/s1 | CC1(C)C2CCC(C2)[C@@]1(O)CO | -3.082676192791503 | 13.40531771679107 | | Camphene | | Show Entry |
| 6-exo-Hydroxycamphene | Not Available | PHUB000959 | 959 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | KWDIOXFYRVLXFK-UHFFFAOYSA-N | | 5,5-dimethyl-6-methylidenebicyclo[2.2.1]heptan-2-ol | 152.237 | 2.48e+00 g/l | 2.26 | -1.79 | InChI=1S/C10H16O/c1-6-8-4-7(5-9(8)11)10(6,2)3/h7-9,11H,1,4-5H2,2-3H3 | CC1(C)C2CC(O)C(C2)C1=C | -1.2332844237327496 | 18.579139406189416 | | Camphene | | Show Entry |
| 7-Hydroxycamphene | Not Available | PHUB000960 | 960 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | CZKOAPQGASVMAO-UHFFFAOYSA-N | | 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptan-7-ol | 152.237 | 2.70e+00 g/l | 2.32 | -1.75 | InChI=1S/C10H16O/c1-6-7-4-5-8(9(7)11)10(6,2)3/h7-9,11H,1,4-5H2,2-3H3 | CC1(C)C2CCC(C2O)C1=C | -0.8518054390404258 | 19.451290720072187 | | Camphene | | Show Entry |
| 10-hydroxytricyclene | Not Available | PHUB000962 | 962 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | BJPLLVVMZQZECT-WNFCRHOISA-N | | {3,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-1-yl}methanol | 152.237 | 7.79e-01 g/l | 2.16 | -2.29 | InChI=1S/C10H16O/c1-9(2)6-3-7-8(9)10(7,4-6)5-11/h6-8,11H,3-5H2,1-2H3 | CC1(C)C2C3CC1CC23CO | -1.4281783852463095 | 18.133565648728144 | | Camphene | | Show Entry |
| Carane 9,10-dicarboxylic acid | Not Available | PHUB000963 | 963 | 198.089208931 | C10H14O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | RVGIOKDRILNWNO-UHFFFAOYSA-N | | (7R)-7-methylbicyclo[4.1.0]heptane-3,7-dicarboxylic acid | 198.218 | 1.02e+01 g/l | 1.22 | -1.29 | InChI=1S/C10H14O4/c1-10(9(13)14)6-3-2-5(8(11)12)4-7(6)10/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)/t5?,6?,7?,10-/m1/s1 | C[C@]1(C2CCC(CC12)C(O)=O)C(O)=O | | 3.901258034755427 | | Carane | | Show Entry |
| m-mentha-4,6-dien-8-ol | Not Available | PHUB000964 | 964 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | RVGIOKDRILNWNO-UHFFFAOYSA-N | | 2-(3-methylcyclohexa-1,3-dien-1-yl)propan-2-ol | 152.237 | 2.65e+00 g/l | 2.62 | -1.76 | InChI=1S/C10H16O/c1-8-5-4-6-9(7-8)10(2,3)11/h5,7,11H,4,6H2,1-3H3 | CC1=CCCC(=C1)C(C)(C)O | -1.2377164981141016 | 18.569006634398487 | | Carene | | Show Entry |
| Cymen-8-ol (m-) | Not Available | PHUB000965 | 965 | 150.104465071 | C10H14O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | NARIBLVZTLPQJB-UHFFFAOYSA-N | | 2-(3-methylphenyl)propan-2-ol | 150.221 | 1.32e+00 g/l | 2.52 | -2.06 | InChI=1S/C10H14O/c1-8-5-4-6-9(7-8)10(2,3)11/h4-7,11H,1-3H3 | CC1=CC=CC(=C1)C(C)(C)O | -2.9629391610187037 | 14.624739000871733 | | Carene | | Show Entry |
| 3-Carene-9-ol | Not Available | PHUB000966 | 966 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | IWWQJAJFNWJUSK-HHCGNCNQSA-N | | [(1S,6R)-3,7-dimethylbicyclo[4.1.0]hept-3-en-7-yl]methanol | 152.237 | 1.97e+00 g/l | 1.90 | -1.89 | InChI=1S/C10H16O/c1-7-3-4-8-9(5-7)10(8,2)6-11/h3,8-9,11H,4-6H2,1-2H3/t8-,9+,10?/m1/s1 | CC1=CC[C@@H]2[C@H](C1)C2(C)CO | -1.411801871777091 | 18.17100623736376 | | Carene | | Show Entry |
| 3-Carene-9-carboxylic acid | Not Available | PHUB000967 | 967 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | XADPDVMQMMJJHT-RQJHMYQMSA-N | | (1S,6R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid | 166.22 | 4.51e+00 g/l | 2.30 | -1.57 | InChI=1S/C10H14O2/c1-6-3-4-7-8(5-6)10(7,2)9(11)12/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+,10?/m1/s1 | CC1=CC[C@@H]2[C@H](C1)C2(C)C(O)=O | | 4.682009305908491 | | Carene | | Show Entry |
| 3-carene-9,10-dicarboxylic acid | Not Available | PHUB000968 | 968 | 196.073558866 | C10H12O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | GOWUAPWJOOLHSA-HHCGNCNQSA-N | | (1S,6R)-3-methylbicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid | 196.202 | 2.17e+01 g/l | 1.20 | -0.96 | InChI=1S/C10H12O4/c1-5-2-3-6-7(4-5)10(6,8(11)12)9(13)14/h2,6-7H,3-4H2,1H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1 | CC1=CC[C@@H]2[C@H](C1)C2(C(O)=O)C(O)=O | | 2.4978527349609934 | | Carene | | Show Entry |
| 3-caren-10-ol-9-carboxylic acid | Not Available | PHUB000969 | 969 | 182.094294311 | C10H14O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | BAVONGHXFVOKBV-UHFFFAOYSA-N | | (1S,6R)-7-(hydroxymethyl)-3-methylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid | 182.219 | 7.44e+00 g/l | 0.87 | -1.39 | InChI=1S/C10H14O3/c1-6-2-3-7-8(4-6)10(7,5-11)9(12)13/h2,7-8,11H,3-5H2,1H3,(H,12,13)/t7-,8+,10?/m1/s1 | CC1=CC[C@@H]2[C@H](C1)C2(CO)C(O)=O | -2.8613416177507114 | 4.415595244770509 | | Carene | | Show Entry |
| Carveol | p-mentha-1,8-dien-6-ol | PHUB000970 | 970 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-Mentha-1,8-dien-6-ol; trans-carveol | | BVXOWZPSSZQRID-UHFFFAOYSA-N | | 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol | 152.237 | 2.82e+00 g/l | 2.41 | -1.73 | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 | CC(=C)C1CC=C(C)C(O)C1 | -1.3959546522341704 | 18.207236734718403 | | Carvone / Limonene | | Show Entry |
| Carveol glucuronide | Not Available | PHUB000971 | 971 | 328.152203113 | C16H24O7 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-mentha-1,8--dien-6-ol glucuronide | | KRCZYMFUWVJCLI-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-{[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]oxy}oxane-2-carboxylic acid | 328.361 | 1.70e+01 g/l | 0.31 | -1.29 | InChI=1S/C16H24O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4,9-14,16-19H,1,5-6H2,2-3H3,(H,20,21) | CC(=C)C1CC=C(C)C(C1)OC1OC(C(O)C(O)C1O)C(O)=O | -3.6865073536827206 | 3.5943515171523694 | | Carvone | | Show Entry |
| Dihydrocarveol | p-menth-8-en-6-ol | PHUB000972 | 972 | 154.1357652 | C10H18O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-mentha-1-en-6-ol; p-mentha-8-en-6-ol | | BPJKNHQCPHBIAR-UHFFFAOYSA-N | | 2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol | 154.253 | 1.32e+00 g/l | 2.70 | -2.07 | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 | CC1CCC(CC1O)C(C)=C | -1.051561774405684 | 18.994600424312566 | | Carvone | | Show Entry |
| Carvonic acid | Not Available | PHUB000973 | 973 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | WBPNIFAWLPCWGX-UHFFFAOYSA-N | | 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enoic acid | 180.203 | 5.73e+00 g/l | 1.53 | -1.50 | InChI=1S/C10H12O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,8H,2,4-5H2,1H3,(H,12,13) | CC1=CCC(CC1=O)C(=C)C(O)=O | -4.659876550719069 | 4.379810950293259 | | Carvone | | Show Entry |
| Dihydrocarvonic acid | Not Available | PHUB000974 | 974 | 182.094294311 | C10H14O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | AOKPDATZUBLDMG-UHFFFAOYSA-N | | 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid | 182.219 | 7.82e+00 g/l | 1.53 | -1.37 | InChI=1S/C10H14O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,7-8H,4-5H2,1-2H3,(H,12,13) | CC(C1CC=C(C)C(=O)C1)C(O)=O | -4.625224010572336 | 4.531897906838537 | | Carvone | | Show Entry |
| Uroterpenolone | Not Available | PHUB000975 | 975 | 184.109944375 | C10H16O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | SLFZJKUFAVHARP-UHFFFAOYSA-N | | 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one | 184.235 | 1.97e+01 g/l | 0.34 | -0.97 | InChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3 | CC1=CCC(CC1=O)C(C)(O)CO | -3.0720816513479257 | 13.853945720450323 | | Carvone | | Show Entry |
| Cuminaldehyde metabolite 2 | Not Available | PHUB000977 | 977 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | SLFZJKUFAVHARP-UHFFFAOYSA-N | | 4-(2-hydroxypropan-2-yl)benzoic acid | 180.203 | 1.54e+00 g/l | 1.71 | -2.07 | InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12) | CC(C)(O)C1=CC=C(C=C1)C(O)=O | -3.0260484099267284 | 4.0619619602535915 | | | | Show Entry |
| Cuminaldehyde metabolite 3 | Not Available | PHUB000978 | 978 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | ZHJJCJKDNFTHKD-UHFFFAOYSA-N | | 4-(1-hydroxypropan-2-yl)benzoic acid | 180.203 | 1.17e+00 g/l | 1.60 | -2.19 | InChI=1S/C10H12O3/c1-7(6-11)8-2-4-9(5-3-8)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13) | CC(CO)C1=CC=C(C=C1)C(O)=O | -2.6542970577888534 | 4.1840100329026475 | | Cuminaldehyde | | Show Entry |
| Cuminaldehyde metabolite 4 | Not Available | PHUB000979 | 979 | 194.057908802 | C10H10O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | OIGWAXDAPKFNCQ-UHFFFAOYSA-N | | 4-(1-carboxyethyl)benzoic acid | 194.186 | 9.10e-01 g/l | 1.69 | -2.33 | InChI=1S/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14) | CC(C(O)=O)C1=CC=C(C=C1)C(O)=O | | 3.5380042921992745 | | Cuminaldehyde | | Show Entry |
| Cuminaldehyde metabolite 5 | Not Available | PHUB000980 | 980 | 150.104465071 | C10H14O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | OIGWAXDAPKFNCQ-UHFFFAOYSA-N | | [4-(propan-2-yl)phenyl]methanol | 150.221 | 6.51e-01 g/l | 2.63 | -2.36 | InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 | CC(C)C1=CC=C(CO)C=C1 | -2.7770259982345573 | 15.049780525298225 | | Cuminaldehyde | | Show Entry |
| Cymen-9-ol (p-) | Not Available | PHUB000981 | 981 | 150.104465071 | C10H14O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | KDYOFXPLHVSIHS-UHFFFAOYSA-N | | 2-(4-methylphenyl)propan-1-ol | 150.221 | 7.82e-01 g/l | 2.51 | -2.28 | InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3 | CC(CO)C1=CC=C(C)C=C1 | -2.622096050054034 | 15.40398708263824 | | Cymene-p | | Show Entry |
| Tolylpropionic acid (alpha-,p-) | Not Available | PHUB000982 | 982 | 164.083729626 | C10H12O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | XLPDVYGDNRIQFV-UHFFFAOYSA-N | | 2-(4-methylphenyl)propanoic acid | 164.204 | 8.50e-01 g/l | 2.46 | -2.29 | InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12) | CC(C(O)=O)C1=CC=C(C)C=C1 | | 4.71010622275275 | | Cymene-p | | Show Entry |
| Cymen-8-ol (p-) | Not Available | PHUB000983 | 983 | 150.104465071 | C10H14O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | XLPDVYGDNRIQFV-UHFFFAOYSA-N | | 2-(4-methylphenyl)propan-2-ol | 150.221 | 1.22e+00 g/l | 2.53 | -2.09 | InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3 | CC1=CC=C(C=C1)C(C)(C)O | -2.9602058931878785 | 14.630987898518795 | | Cymene-p | | Show Entry |
| Tolyl-alpha-hydroxylpropionic acid (alpha-) | Not Available | PHUB000984 | 984 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | SPMMMKHRSINRIN-UHFFFAOYSA-N | | 2-hydroxy-2-(4-methylphenyl)propanoic acid | 180.203 | 8.01e+00 g/l | 1.26 | -1.35 | InChI=1S/C10H12O3/c1-7-3-5-8(6-4-7)10(2,13)9(11)12/h3-6,13H,1-2H3,(H,11,12) | CC1=CC=C(C=C1)C(C)(O)C(O)=O | -4.140831285645276 | 3.9484193352191217 | | Cymene-p | | Show Entry |
| Tolylacrylic acid (alpha-) | Not Available | PHUB000985 | 985 | 162.068079562 | C10H10O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | SPMMMKHRSINRIN-UHFFFAOYSA-N | | 2-(4-methylphenyl)prop-2-enoic acid | 162.188 | 6.32e-01 g/l | 2.66 | -2.41 | InChI=1S/C10H10O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6H,2H2,1H3,(H,11,12) | CC1=CC=C(C=C1)C(=C)C(O)=O | | 4.381936519929073 | | Cymene-p | | Show Entry |
| Isopropylbenzoic acid (p-) | Not Available | PHUB000986 | 986 | 164.083729626 | C10H12O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | CKMXAIVXVKGGFM-UHFFFAOYSA-N | | 4-(propan-2-yl)benzoic acid | 164.204 | 2.77e-01 g/l | 2.86 | -2.77 | InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) | CC(C)C1=CC=C(C=C1)C(O)=O | | 4.234588373675136 | | Cymene-p / Cuminaldehyde / Perillyl aldehyde | | Show Entry |
| 1-Hydroxyisopropylbenzoic acid (p-) | Not Available | PHUB000987 | 987 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | SLFZJKUFAVHARP-UHFFFAOYSA-N | | 4-(2-hydroxypropan-2-yl)benzoic acid | 180.203 | 1.54e+00 g/l | 1.71 | -2.07 | InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12) | CC(C)(O)C1=CC=C(C=C1)C(O)=O | -3.0260484099267284 | 4.0619619602535915 | | Cymene-p / Cuminaldehyde | | Show Entry |
| Limonene-1,2-diol | p-menth-8-en-1,2-diol | PHUB000990 | 990 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | (1S,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol | | WKZWTZTZWGWEGE-UHFFFAOYNA-N | | | 170.252 | | | | InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 | CC(=C)C1CCC(C)(O)C(O)C1 | | | | Limonene | | Show Entry |
| Limonene-8,9-diol | p-menth-1-en-8,9-diol | PHUB000991 | 991 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 2-(4-methylcyclohex-3-en-1-yl)prop-1-ene-1,3-diol; Uroterpenol | | UIMAEYMKYMNCGW-UHFFFAOYSA-N | | 2-(4-methylcyclohex-3-en-1-yl)propane-1,2-diol | 170.252 | 1.68e+01 g/l | 1.54 | -1.01 | InChI=1S/C10H18O2/c1-8-3-5-9(6-4-8)10(2,12)7-11/h3,9,11-12H,4-7H2,1-2H3 | CC1=CCC(CC1)C(C)(O)CO | -3.0717693617306594 | 13.865555775118555 | | Limonene / Myrcene | | Show Entry |
| Limonene-10-ol | p-mentha-1,8-dien-10-ol | PHUB000993 | 993 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-ol; p-menta-1-en-10-ol | | UYTMBQNUNDXCOH-UHFFFAOYSA-N | | 2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-ol | 152.237 | 1.87e+00 g/l | 2.55 | -1.91 | InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,10-11H,2,4-7H2,1H3 | CC1=CCC(CC1)C(=C)CO | -1.9453382081886437 | 16.95121580203785 | | Limonene | | Show Entry |
| Limonene-10-ol-glucuronide | p-mentha-1,8-dien-10-ol glucuronide | PHUB000994 | 994 | 328.152203113 | C16H24O7 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-mentha-1-en-10-ol glucuronide; p-mentha-1,8-dien-10-glucuronide; p-mentha-8-en-10-ol glucuronide | | CDSMSBUVCWHORP-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxane-2-carboxylic acid | 328.361 | 1.35e+01 g/l | 0.43 | -1.39 | InChI=1S/C16H24O7/c1-8-3-5-10(6-4-8)9(2)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3,10-14,16-19H,2,4-7H2,1H3,(H,20,21) | CC1=CCC(CC1)C(=C)COC1OC(C(O)C(O)C1O)C(O)=O | -3.686500032994943 | 3.581747461443608 | | Limonene | | Show Entry |
| Perillic acid | p-mentha-1,8-dien-7-oic acid | PHUB000996 | 996 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid | | FHTHLGGWYHOQOW-UHFFFAOYSA-N | | 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid | 166.22 | 1.63e+00 g/l | 2.47 | -2.01 | InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12) | CC(=C)C1CCC(=CC1)C(O)=O | | 4.791787353232393 | | Limonene / Perillyl aldehyde | | Show Entry |
| Perillic acid glucuronide | p-mentha-1,8-dien-7-oic acid glucuronide | PHUB000997 | 997 | 342.131467668 | C16H22O8 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | BDECPMREPJQCEB-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyloxy]oxane-2-carboxylic acid | 342.344 | 1.63e+01 g/l | 0.05 | -1.32 | InChI=1S/C16H22O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h5,8,10-13,16-19H,1,3-4,6H2,2H3,(H,20,21) | CC(=C)C1CCC(=CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O | -3.6869064304514017 | 3.399599857314645 | | Limonene | | Show Entry |
| Perillyl glycine | p-mentha-1,8-dien-7-oic acid glycine | PHUB000998 | 998 | 223.120843411 | C12H17NO3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | OEPVVGSSFNHCPB-UHFFFAOYSA-N | | 2-[(Z)-{hydroxy[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}amino]acetic acid | 223.272 | 4.06e-01 g/l | 1.85 | -2.74 | InChI=1S/C12H17NO3/c1-8(2)9-3-5-10(6-4-9)12(16)13-7-11(14)15/h5,9H,1,3-4,6-7H2,2H3,(H,13,16)(H,14,15) | CC(=C)C1CCC(=CC1)C(\O)=N\CC(O)=O | 2.3892687130588786 | 3.9472808030942566 | | Limonene | | Show Entry |
| Perillic acid-8,9-diol | 8,9-dihydroxy-p-menth-1-en-7-oic acid | PHUB000999 | 999 | 200.104858995 | C10H16O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | XZOBEDLKVOHSSH-DTORHVGOSA-N | | 4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid | 200.234 | 1.78e+01 g/l | 0.61 | -1.05 | InChI=1S/C10H16O4/c1-10(14,6-11)8-4-2-7(3-5-8)9(12)13/h2,8,11,14H,3-6H2,1H3,(H,12,13) | CC(O)(CO)C1CCC(=CC1)C(O)=O | -3.0717695803368095 | 4.410024077030334 | | Limonene | | Show Entry |
| Dihydroperillic acid (trans-) | E-p-menth-8-en-7-oic acid | PHUB001000 | 1000 | 168.115029755 | C10H16O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | XZOBEDLKVOHSSH-DTORHVGOSA-N | | (1s,4s)-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid | 168.236 | 1.60e+00 g/l | 2.56 | -2.02 | InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h8-9H,1,3-6H2,2H3,(H,11,12)/t8-,9+ | CC(=C)[C@H]1CC[C@H](CC1)C(O)=O | | 4.939568069425187 | | Limonene | | Show Entry |
| Dihydroperillic acid (cis-) | Z-p-menth-8-en-7-oic acid | PHUB001001 | 1001 | 168.115029755 | C10H16O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | XZOBEDLKVOHSSH-KYZUINATSA-N | | (1r,4r)-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid | 168.236 | 1.60e+00 g/l | 2.56 | -2.02 | InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h8-9H,1,3-6H2,2H3,(H,11,12)/t8-,9- | CC(=C)[C@H]1CC[C@@H](CC1)C(O)=O | | 4.939568069425187 | | Limonene | | Show Entry |
| Dihydroperillic acid glucuronide (trans-) | E-p-menth-8-en-7-oic acid glucuronide | PHUB001002 | 1002 | 344.147117733 | C16H24O8 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | SOFCHPTZCVYNEZ-GBZOVYLJSA-N | | 3,4,5-trihydroxy-6-[(1s,4s)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-2-carboxylic acid | 344.36 | 1.82e+01 g/l | 0.00 | -1.28 | InChI=1S/C16H24O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h8-13,16-19H,1,3-6H2,2H3,(H,20,21)/t8-,9+,10?,11?,12?,13?,16? | CC(=C)[C@H]1CC[C@H](CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O | -3.6868986916885658 | 3.4382814121157828 | | Limonene | | Show Entry |
| Dihydroperillic acid glucuronide (cis-) | Z-p-menth-8-en-7-oic acid glucuronide | PHUB001003 | 1003 | 344.147117733 | C16H24O8 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | VHFLDVUTUUPFHN-OCSVBGQESA-N | | 4,5,6-trihydroxy-2-[(1r,4r)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-3-carboxylic acid | 344.36 | 1.81e+01 g/l | 0.01 | -1.28 | InChI=1S/C16H24O8/c1-7(2)8-3-5-9(6-4-8)14(21)23-16-10(13(19)20)11(17)12(18)15(22)24-16/h8-12,15-18,22H,1,3-6H2,2H3,(H,19,20)/t8-,9-,10?,11?,12?,15?,16? | CC(=C)[C@H]1CC[C@@H](CC1)C(=O)OC1OC(O)C(O)C(O)C1C(O)=O | -3.5067815101428494 | 3.83199102962359 | | Limonene | | Show Entry |
| p-mentha-1,8-dien-carboxylic-acid | p-mentha-1,8-dien-10-oic acid | PHUB001004 | 1004 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | Perillic acid isomer | | OFWOMCSHJWTBGF-UHFFFAOYSA-N | | 2-(4-methylcyclohex-3-en-1-yl)prop-2-enoic acid | 166.22 | 1.55e+00 g/l | 2.59 | -2.03 | InChI=1S/C10H14O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3,9H,2,4-6H2,1H3,(H,11,12) | CC1=CCC(CC1)C(=C)C(O)=O | | 4.78424575355389 | | Limonene | | Show Entry |
| Myrcene-3(10)-glycol | Not Available | PHUB001005 | 1005 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | LNVCRVBAADGZJE-UHFFFAOYSA-N | | 2-ethenyl-6-methylhept-5-ene-1,2-diol | 170.252 | 6.41e+00 g/l | 1.42 | -1.42 | InChI=1S/C10H18O2/c1-4-10(12,8-11)7-5-6-9(2)3/h4,6,11-12H,1,5,7-8H2,2-3H3 | CC(C)=CCCC(O)(CO)C=C | -3.090681578729882 | 13.576488067165581 | | Myrcene | | Show Entry |
| Myrcene (3-Hydroxy, 10-carboxylic acid) | Not Available | PHUB001006 | 1006 | 184.109944375 | C10H16O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | CSRABKKYPRURRM-UHFFFAOYSA-N | | 2-ethenyl-2-hydroxy-6-methylhept-5-enoic acid | 184.235 | 5.00e+00 g/l | 1.51 | -1.57 | InChI=1S/C10H16O3/c1-4-10(13,9(11)12)7-5-6-8(2)3/h4,6,13H,1,5,7H2,2-3H3,(H,11,12) | CC(C)=CCCC(O)(C=C)C(O)=O | -4.107863275221464 | 4.299406499695042 | | Myrcene | | Show Entry |
| Myrcene-1,2-glycol | Not Available | PHUB001007 | 1007 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | IMWIABNERYUMHO-UHFFFAOYSA-N | | 7-methyl-3-methylideneoct-6-ene-1,2-diol | 170.252 | 6.95e+00 g/l | 1.48 | -1.39 | InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)10(12)7-11/h5,10-12H,3-4,6-7H2,1-2H3 | CC(C)=CCCC(=C)C(O)CO | -2.95764881648628 | 13.79283376579218 | | Myrcene | | Show Entry |
| Myrcene (2-hydroxy, 1-carboxylic acid) | Not Available | PHUB001008 | 1008 | 184.109944375 | C10H16O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | SYKFBYLBABZJJQ-UHFFFAOYSA-N | | 2-hydroxy-7-methyl-3-methylideneoct-6-enoic acid | 184.235 | 6.51e+00 g/l | 1.80 | -1.45 | InChI=1S/C10H16O3/c1-7(2)5-4-6-8(3)9(11)10(12)13/h5,9,11H,3-4,6H2,1-2H3,(H,12,13) | CC(C)=CCCC(=C)C(O)C(O)=O | -4.041001919155678 | 4.345347397708375 | | Myrcene | | Show Entry |
| Menthane-3,7-diol (p-) | Not Available | PHUB001011 | 1011 | 172.146329884 | C10H20O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 5-(hydroxymethyl)-2-(propan-2-yl)cyclohexan-1-ol | | PSJWHBLMRRRGQW-UHFFFAOYSA-N | | 5-(hydroxymethyl)-2-(propan-2-yl)cyclohexan-1-ol | 172.268 | 1.09e+01 g/l | 1.59 | -1.20 | InChI=1S/C10H20O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h7-12H,3-6H2,1-2H3 | CC(C)C1CCC(CO)CC1O | -2.594477966825032 | 14.819515381616743 | | (-)-Menthol | | Show Entry |
| Menthane (3-Hydroxy-p-, 7-carboxylic acid) | Not Available | PHUB001012 | 1012 | 186.12559444 | C10H18O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 2-[3-hydroxy-4-(propan-2-yl)cyclohexyl]acetic acid | | RIIGXCBSCSKGKB-UHFFFAOYSA-N | | 3-hydroxy-4-(propan-2-yl)cyclohexane-1-carboxylic acid | 186.251 | 1.24e+01 g/l | 1.18 | -1.18 | InChI=1S/C10H18O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h6-9,11H,3-5H2,1-2H3,(H,12,13) | CC(C)C1CCC(CC1O)C(O)=O | -2.836856993132443 | 4.750389977075616 | | (-)-Menthol | | Show Entry |
| Methane (3,8-dihydroxy-7-carboxylic acid) | Not Available | PHUB001013 | 1013 | 202.12050906 | C10H18O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | LMXFTMYMHGYJEI-UHFFFAOYSA-N | | 3-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid | 202.25 | 4.55e+01 g/l | 0.37 | -0.65 | InChI=1S/C10H18O4/c1-10(2,14)7-4-3-6(9(12)13)5-8(7)11/h6-8,11,14H,3-5H2,1-2H3,(H,12,13) | CC(C)(O)C1CCC(CC1O)C(O)=O | -2.8041821894323684 | 4.540973534949695 | | (-)-Menthol | | Show Entry |
| Menthane-3,7,8-triol (p-) | Not Available | PHUB001014 | 1014 | 188.2678032 | C10H20O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 5-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)cyclohexan-1-ol | | | | | 188.141245 | | | | | | | | | (-)-Menthol | | Show Entry |
| Menthane-3,8-diol (p-) | Not Available | PHUB001015 | 1015 | 172.146329884 | C10H20O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol | | CLJGMBYGTHRUNF-PJOPELHJSA-N | | 2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol | 172.268 | 1.06e+01 g/l | 1.88 | -1.21 | InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3 | CC1CCC(C(O)C1)C(C)(C)O | -2.8041647266131493 | 14.614339722218403 | | (-)-Menthol | | Show Entry |
| Menthol glucuronide | Not Available | PHUB001016 | 1016 | 332.183503242 | C16H28O7 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | CLJGMBYGTHRUNF-PJOPELHJSA-N | | 3,4,5-trihydroxy-6-{[(2R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid | 332.393 | 1.12e+01 g/l | 1.00 | -1.47 | InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9-,10?,11?,12?,13?,14?,16?/m1/s1 | CC(C)[C@H]1CCC(C)CC1OC1OC(C(O)C(O)C1O)C(O)=O | -3.6864993624289633 | 3.91105942596735 | | (-)-Menthol | | Show Entry |
| Menthane (3,8-dihydroxy-p-, 7-carboxylic acid) | Not Available | PHUB001018 | 1018 | 202.12050906 | C10H18O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | BINZTUGHCIRHLP-UHFFFAOYSA-N | | 3-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid | 202.25 | 4.55e+01 g/l | 0.37 | -0.65 | InChI=1S/C10H18O4/c1-10(2,14)7-4-3-6(9(12)13)5-8(7)11/h6-8,11,14H,3-5H2,1-2H3,(H,12,13) | CC(C)(O)C1CCC(CC1O)C(O)=O | -2.8041821894323684 | 4.540973534949695 | | (-)-Menthol | | Show Entry |
| Menthane-3,9-diol (p-) | Not Available | PHUB001019 | 1019 | 172.146329884 | C10H20O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol | | RZDAUSHWMAGQJS-UHFFFAOYSA-N | | 2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol | 172.268 | 9.55e+00 g/l | 1.60 | -1.26 | InChI=1S/C10H20O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h7-12H,3-6H2,1-2H3 | CC(CO)C1CCC(C)CC1O | -2.5944786809481135 | 14.81958972042942 | | (-)-Menthol | | Show Entry |
| Menthane-3,8-diol glucuronide (p-) | Not Available | PHUB001021 | 1021 | 376.4046996 | C17H28O9 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | | | | 376.173335 | | | | | | | | | (-)-Menthol | | Show Entry |
| Perillyl aldehyde metabolite 1 | Not Available | PHUB001022 | 1022 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | GMYHXOPIKMGWOM-UHFFFAOYSA-N | | [(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol | 152.237 | 1.90e+00 g/l | 2.50 | -1.90 | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 | CC(=C)[C@H]1CCC(CO)=CC1 | -1.986736242852114 | 16.85657008950134 | | Perillyl aldehyde | | Show Entry |
| Perillyl aldehyde metabolite 2 | Not Available | PHUB001023 | 1023 | 154.1357652 | C10H18O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | GMYHXOPIKMGWOM-UHFFFAOYSA-N | | [4-(prop-1-en-2-yl)cyclohexyl]methanol | 154.253 | 6.76e-01 g/l | 2.88 | -2.36 | InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3 | CC(=C)C1CCC(CO)CC1 | -1.6427340361347467 | 17.643040612403414 | | Perillyl aldehyde | | Show Entry |
| Perillyl aldehyde metabolite 4 | Not Available | PHUB001025 | 1025 | 164.083729626 | C10H12O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | CKMXAIVXVKGGFM-UHFFFAOYSA-N | | 4-(propan-2-yl)benzoic acid | 164.204 | 2.77e-01 g/l | 2.86 | -2.77 | InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) | CC(C)C1=CC=C(C=C1)C(O)=O | | 4.234588373675136 | | Perillyl aldehyde | | Show Entry |
| Verbenol (trans-) | Not Available | PHUB001026 | 1026 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | WONIGEXYPVIKFS-UHFFFAOYSA-N | | 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol | 152.237 | 3.51e+00 g/l | 2.07 | -1.64 | InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3 | CC1=CC(O)C2CC1C2(C)C | -1.229259008687073 | 18.58834245842004 | | Pinene-alpha | | Show Entry |
| Myrtenol | Not Available | PHUB001027 | 1027 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | RXBQNMWIQKOSCS-UHFFFAOYSA-N | | {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol | 152.237 | 1.67e+00 g/l | 2.71 | -1.96 | InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 | CC1(C)C2CC1C(CO)=CC2 | -1.8813307803677821 | 17.097551942460488 | | Pinene-alpha | | Show Entry |
| Myrtenic acid | Not Available | PHUB001028 | 1028 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | XPHVDOXZJRTIMV-UHFFFAOYSA-N | | 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid | 166.22 | 2.08e+00 g/l | 2.49 | -1.90 | InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12) | CC1(C)C2CC1C(=CC2)C(O)=O | | 4.6498950807843205 | | Pinene-alpha | | Show Entry |
| (-)-Epicatechin 3'-O-glucuronide | (−)-Epicatechin-3'-glucuronide | PHUB001029 | 1029 | 466.111126148 | C21H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | VBSMBNMUYITMLB-IUODEOHRSA-N | | 3,4,5-trihydroxy-6-{2-hydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid | 466.395 | 2.89e+00 g/l | 0.08 | -2.21 | InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15?,16?,17?,18-,19?,21?/m1/s1 | O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C1)C=C(O)C=C2O | -3.6868279761800333 | 3.0064421603129543 | | (-)-Epicatechin / Cocoa Flavan-3-ols / Green tea Flavan-3-ols | | Show Entry |
| (-)-Epicatechin 3'-O-sulfate | (−)-Epicatechin-3'-sulfate | PHUB001030 | 1030 | 370.035853205 | C15H14O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | VBSMBNMUYITMLB-IUODEOHRSA-N | | {2-hydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid | 370.33 | 1.38e+00 g/l | 0.01 | -2.43 | InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1 | [H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OS(O)(=O)=O)=C(O)C=C1 | -3.2940776371723 | -2.3311274086873977 | | (-)-Epicatechin / Cocoa Flavan-3-ols | | Show Entry |
| (-)-Epicatechin 4'-O-glucuronide | (−)-Epicatechin-4'-glucuronide | PHUB001031 | 1031 | 466.111126148 | C21H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | YKRWCINYMPRAIG-IUODEOHRSA-N | | 3,4,6-trihydroxy-5-{2-hydroxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid | 466.395 | 2.56e+00 g/l | 0.06 | -2.26 | InChI=1S/C21H22O12/c22-8-4-10(23)9-6-12(25)17(32-14(9)5-8)7-1-2-13(11(24)3-7)31-19-16(27)15(26)18(20(28)29)33-21(19)30/h1-5,12,15-19,21-27,30H,6H2,(H,28,29)/t12-,15?,16?,17-,18?,19?,21?/m1/s1 | O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(OC3C(O)OC(C(O)C3O)C(O)=O)C=C1)C=C(O)C=C2O | -3.69882653801769 | 3.0447507995959477 | | (-)-Epicatechin | | Show Entry |
| (-)-Epicatechin 4'-O-sulfate | (−)-Epicatechin-4'-sulfate | PHUB001032 | 1032 | 370.035853205 | C15H14O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | YKRWCINYMPRAIG-IUODEOHRSA-N | | {2-hydroxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid | 370.33 | 1.28e+00 g/l | 0.05 | -2.46 | InChI=1S/C15H14O9S/c16-8-4-10(17)9-6-12(19)15(23-14(9)5-8)7-1-2-13(11(18)3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1 | [H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(OS(O)(=O)=O)C=C1 | -3.3024753081836944 | -2.325795472157522 | | (-)-Epicatechin | | Show Entry |
| (-)-Epicatechin 5-O-sulfate | (−)-Epicatechin-5-sulfate | PHUB001033 | 1033 | 370.035853205 | C15H14O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | MWSSRHFQMROXGK-IUODEOHRSA-N | | [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid | 370.33 | 1.47e+00 g/l | -0.05 | -2.40 | InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1 | [H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O | -3.30947498850145 | -2.297656160170727 | | (-)-Epicatechin | | Show Entry |
| (-)-Epicatechin glucuronide | (−)-Epicatechin-glucuronide | PHUB001035 | 1035 | 466.3989068 | C21H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 466.11113 | | | | | | | | | (-)-Epicatechin / Green tea Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| (-)-Epicatechin sulfoglucuronide | (−)-Epicatechin-sulfate-glucuronide | PHUB001037 | 1037 | 546.4612115 | C21H22O15S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 546.067947 | | | | | | | | | (-)-Epicatechin / Green tea Flavan-3-ols | | Show Entry |
| (Epi)catechin 3-O-gallate O-sulfate | (Epi)catechin-3-O-gallate-sulfate | PHUB001038 | 1038 | 522.4417344 | C22H18O13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 522.046817 | | | | | | | | | (-)-Epicatechin 3-O-gallate / Black tea Flavan-3-ols | | Show Entry |
| (Epi)catechin O-glucuronide | (Epi)catechin-glucuronide | PHUB001039 | 1039 | 466.3989068 | C21H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 466.11113 | | | | | | | | | (-)-Epicatechin / Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Grape Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Almond Flavan-3-ols / Red Wine Flavan-3-ols / (+)-Catechin | | Show Entry |
| (Epi)catechin O-sulfate | (Epi)catechin-sulfate | PHUB001040 | 1040 | 370.335352 | C15H14O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 370.035857 | | | | | | | | | (-)-Epicatechin / Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Apple Flavan-3-ols / Black tea Flavan-3-ols / Almond Flavan-3-ols / Cocoa Flavan-3-ols / Red Wine Flavan-3-ols / (+)-Catechin | | Show Entry |
| (Epi)gallocatechin O-glucuronide | (Epi)gallocatechin-glucuronide | PHUB001041 | 1041 | 482.3982119 | C21H22O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 482.106045 | | | | | | | | | (-)-Epigallocatechin / Green tea Flavan-3-ols / Hazelnut Flavan-3-ols | | Show Entry |
| (Epi)gallocatechin O-sulfate | (Epi)gallocatechin-sulfate | PHUB001042 | 1042 | 386.3346571 | C15H14O10S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 386.030772 | | | | | | | | | (-)-Epigallocatechin / Hazelnut Flavan-3-ols | | Show Entry |
| (Epi)gallocatechin-3-O-gallate O-sulfate | (Epi)gallocatechin-3-O-gallate-sulfate | PHUB001043 | 1043 | 538.4410395 | C22H18O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 538.041732 | | | | | | | | | (-)-Epigallocatechin 3-O-gallate / Black tea Flavan-3-ols | | Show Entry |
| 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol | Not Available | PHUB001044 | 1044 | 292.094688235 | C15H16O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | DZAUWHJDUNRCTF-UHFFFAOYSA-N | | 2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,3,5-triol | 292.287 | 3.28e-01 g/l | 0.83 | -2.95 | InChI=1S/C15H16O6/c16-9(3-8-1-2-12(18)15(21)4-8)5-11-13(19)6-10(17)7-14(11)20/h1-2,4,6-7,9,16-21H,3,5H2 | OC(CC1=CC(O)=C(O)C=C1)CC1=C(O)C=C(O)C=C1O | -2.816716023247702 | 9.081731763458784 | | (-)-Epicatechin / Procyanidin dimer B2 | | Show Entry |
| 1-(Hydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol | Not Available | PHUB001045 | 1045 | 276.2896941 | C15H16O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | 276.099775 | | | | | | | | | (-)-Epicatechin / Procyanidin dimer B2 | | Show Entry |
| 3-(3',4'-Dihydroxyphenyl)propionic acid | Not Available | PHUB001046 | 1046 | 182.057908802 | C9H10O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | DZAUWHJDUNRCTF-UHFFFAOYSA-N | | 3-(3,4-dihydroxyphenyl)propanoic acid | 182.175 | 2.62e+00 g/l | 1.04 | -1.84 | InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) | OC(=O)CCC1=CC(O)=C(O)C=C1 | -6.289086658260411 | 3.8379150142223004 | | (-)-Epicatechin / Procyanidin dimer B2 / Caffeic acid | | Show Entry |
| 3-(3'-Hydroxyphenyl)propionic acid | 3-(3'-Hydroxyphenyl)propanoic acid | PHUB001047 | 1047 | 166.062994182 | C9H10O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3-Hydroxyphenyl)propanoic acid; 3-(3-hydroxyphenyl)propionic acid; 3-hydroxy-dihydrocinnamic acid; 3-hydroxyphenylpropionic acid; 3'-Hydroxy-dihydrocinnamic acid; m-Hydroxy-dihydrocinnamic acid | | QVWAEZJXDYOKEH-UHFFFAOYSA-N | 621-54-5 | 3-(3-hydroxyphenyl)propanoic acid | 166.176 | 2.80e+00 g/l | 1.14 | -1.77 | InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12) | OC(=O)CCC1=CC(O)=CC=C1 | -5.964060407587342 | 4.214566239011227 | | (-)-Epicatechin / Procyanidin dimer A2 / Procyanidin dimer B2 / Hesperetin / Caffeic acid / Caftaric acid / 5-O-Caffeoylquinic acid / Dihydrocaffeic acid / Ferulic acid / Rosmarinic acid / Orange flavanones / Cocoa Flavan-3-ols / Coffee Chlorogenic acids | | Show Entry |
| 3'-Hydroxyphenylacetic acid | 3'-Hydroxyphenylacetic acid | PHUB001048 | 1048 | 152.047344118 | C8H8O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | (3-Hydroxyphenyl)acetic acid; 3-Hydroxyphenylacetic acid; 3-hydroxyphenylethanoic acid | | FVMDYYGIDFPZAX-UHFFFAOYSA-N | 621-37-4 | 2-(3-hydroxyphenyl)acetic acid | 152.149 | 6.98e+00 g/l | 0.93 | -1.34 | InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) | OC(=O)CC1=CC(O)=CC=C1 | -5.965684195856605 | 3.9988857987295043 | | (-)-Epicatechin / Procyanidin dimer A2 / Procyanidin dimer B2 / Orange flavanones / Rutin / Quercetin / Caffeic acid / Cocoa Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| 3'-O-Methyl-(-)-epicatechin 4'-O-sulfate | 3′-Methoxy-(−)-epicatechin-4′-sulfate | PHUB001049 | 1049 | 384.051503269 | C16H16O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | QGMVQGQNIUVPMC-MLGOLLRUSA-N | | {2-methoxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid | 384.36 | 9.40e-01 g/l | 0.09 | -2.61 | InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-13(15)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1 | [H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1 | -3.302717783807791 | -2.236812013049832 | | (-)-Epicatechin | | Show Entry |
| 3'-O-Methyl-(-)-epicatechin 5-O-sulfate | 3'-Methoxy-(−)-epicatechin-5-sulfate | PHUB001050 | 1050 | 384.051503269 | C16H16O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | ZFUHNDPCTCXKQO-MLGOLLRUSA-N | | [(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid | 384.36 | 1.03e+00 g/l | 0.06 | -2.57 | InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-11(15)18)16-12(19)7-10-13(24-16)5-9(17)6-14(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1 | [H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(OC)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O | -3.3097578068921245 | -2.2998193150240245 | | (-)-Epicatechin / Cocoa Flavan-3-ols | | Show Entry |
| 3'-O-Methyl-(-)-epicatechin 7-O-sulfate | 3′-Methoxy-(−)-epicatechin-7-sulfate | PHUB001051 | 1051 | 384.051503269 | C16H16O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | RIKCESGMRQZLKQ-CZUORRHYSA-N | | [(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid | 384.36 | 9.11e-01 g/l | 0.11 | -2.63 | InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(6-14(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1 | [H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(OC)=C(O)C=C1 | -3.3041089718632795 | -2.3010045951565887 | | (-)-Epicatechin / Cocoa Flavan-3-ols | | Show Entry |
| 3'-O-Methyl-(-)-epicatechin glucuronide | Not Available | PHUB001052 | 1052 | 480.4258956 | C22H24O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 480.12678 | | | | | | | | | (-)-Epicatechin | | Show Entry |
| 3'-O-Methyl(epi)catechin O-sulfate | Not Available | PHUB001053 | 1053 | 384.3623408 | C16H16O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 384.051507 | | | | | | | | | (-)-Epicatechin | | Show Entry |
| 4'-O-Methyl-(-)-epicatechin 5-O-sulfate | 4′-Methoxy-(−)-epicatechin-5-sulfate | PHUB001054 | 1054 | 384.051503269 | C16H16O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | JSNCQMRECHVQQQ-MLGOLLRUSA-N | | [(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid | 384.36 | 1.08e+00 g/l | 0.06 | -2.55 | InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1 | [H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O | -3.30996982636746 | -2.2999790070462462 | | (-)-Epicatechin | | Show Entry |
| 4'-O-Methyl-(-)-epicatechin 7-O-sulfate | 4'-Methoxy-(−)-epicatechin-7-sulfate | PHUB001055 | 1055 | 384.051503269 | C16H16O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | NCEYJABYRYYGNC-CZUORRHYSA-N | | [(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid | 384.36 | 9.43e-01 g/l | 0.11 | -2.61 | InChI=1S/C16H16O9S/c1-23-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(6-15(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1 | [H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1 | -3.3043203928056752 | -2.3011641631974435 | | (-)-Epicatechin | | Show Entry |
| 4'-O-Methyl-(-)-epicatechin glucuronide | 4'-Methoxy-(−)-epicatechin-glucuronide | PHUB001056 | 1056 | 480.4258956 | C22H24O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 480.12678 | | | | | | | | | (-)-Epicatechin | | Show Entry |
| 4'-O-methyl(epi)catechin O-sulfate | Not Available | PHUB001057 | 1057 | 384.3623408 | C16H16O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 384.051507 | | | | | | | | | (-)-Epicatechin | | Show Entry |
| 4'-O-methyl(epi)gallocatechin O-glucuronide | 4'-Methoxy-(epi)gallocatechin-glucuronide | PHUB001058 | 1058 | 496.4252007 | C22H24O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 496.121695 | | | | | | | | | (-)-Epigallocatechin / Green tea Flavan-3-ols | | Show Entry |
| 4'-O-Methyl(epi)gallocatechin O-sulfate | Not Available | PHUB001059 | 1059 | 400.3616459 | C16H16O10S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 400.046422 | | | | | | | | | (-)-Epigallocatechin | | Show Entry |
| 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone | 5-(3',4'-dihydroxyphenyl)-γ-valerolactone | PHUB001060 | 1060 | 208.073558866 | C11H12O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | [M6]; 5-(3,4-dihydroxyphenyl)-gamma-valerolactone; 5-(3,4-dihydroxyphenyl)-γ-valerolactone; 5-(dihydroxyphenyl)-valerolactone; 5-(dihydroxyphenyl)-γ-valerolactone; δ-(3,4-dihydroxyphenyl)-γ-valerolactone | | KTDWBJGUMIZRHU-UHFFFAOYSA-N | 21618-92-8 | 5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one | 208.213 | 1.38e+00 g/l | 1.47 | -2.18 | InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2 | OC1=C(O)C=C(CC2CCC(=O)O2)C=C1 | -6.289147264805463 | 9.284113130939318 | | (-)-Epicatechin / Procyanidin dimer B2 / (+)-Catechin / Cocoa Flavan-3-ols / Red Grape pomace Flavan-3-ols / Green tea Flavan-3-ols / Cranberry Flavan-3-ols / Apple Flavan-3-ols / Red Wine Flavan-3-ols | | Show Entry |
| 5-(3',4'-dihydroxyphenyl)valeric acid | Not Available | PHUB001061 | 1061 | 210.089208931 | C11H14O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | KTDWBJGUMIZRHU-UHFFFAOYSA-N | | 5-(3,4-dihydroxyphenyl)pentanoic acid | 210.229 | 6.79e-01 g/l | 1.87 | -2.49 | InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15) | OC(=O)CCCCC1=CC(O)=C(O)C=C1 | -6.249138264740745 | 4.05045006519918 | | (-)-Epicatechin / Procyanidin dimer B2 / (+)-Catechin | | Show Entry |
| 5-(3'-hydroxyphenyl)valeric acid | Not Available | PHUB001063 | 1063 | 194.094294311 | C11H14O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | CMLIEOOXQFWANJ-UHFFFAOYSA-N | | 5-(3-hydroxyphenyl)pentanoic acid | 194.23 | 4.50e-01 g/l | 1.97 | -2.64 | InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14) | OC(=O)CCCCC1=CC=CC(O)=C1 | -5.47842226254725 | 4.484398036989744 | | (-)-Epicatechin / Procyanidin dimer B2 | | Show Entry |
| Methyl-(-)-epicatechin sulfate | Methoxy-(−)-epicatechin-sulfate | PHUB001064 | 1064 | 384.3623408 | C16H16O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 384.051507 | | | | | | | | | (-)-Epicatechin / Green tea Flavan-3-ols | | Show Entry |
| Methyl-(-)-epicatechin sulfoglucuronide | Not Available | PHUB001065 | 1065 | 560.4882003 | C22H24O15S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 560.083597 | | | | | | | | | (-)-Epicatechin | | Show Entry |
| O-Methyl(epi)catechin-3-O-gallate O-sulfate | Methoxy-(epi)catechin-3-O-gallate-sulfate | PHUB001066 | 1066 | 536.4687232 | C23H20O13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 536.062467 | | | | | | | | | (-)-Epicatechin 3-O-gallate / Black tea Flavan-3-ols | | Show Entry |
| O-Methyl(epi)gallocatechin-3-O-gallate O-sulfate | Methoxy-(epi)gallocatechin-3-O-gallate-sulfate | PHUB001067 | 1067 | 552.4680283 | C23H20O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 552.057382 | | | | | | | | | (-)-Epigallocatechin 3-O-gallate / Black tea Flavan-3-ols | | Show Entry |
| Phenylacetic acid | Phenylacetic acid | PHUB001068 | 1068 | 136.052429498 | C8H8O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | 2-Phenylacetic acid; 2-Phenylethanoate; phenylethanoic acid | | WLJVXDMOQOGPHL-UHFFFAOYSA-N | 103-82-2 | 2-phenylacetic acid | 136.15 | 3.61e+00 g/l | 1.72 | -1.58 | InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) | OC(=O)CC1=CC=CC=C1 | | 4.546943579612796 | | (-)-Epicatechin / Procyanidin dimer A2 / Procyanidin dimer B2 / Caffeic acid / Orange flavanones / Black tea Flavan-3-ols | | Show Entry |
| 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid | (R/S)-3-hydroxy-3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid | PHUB001069 | 1069 | 212.068473486 | C10H12O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3-hydroxy-4-methoxyphenyl)-3-hydroxypropanoic acid; 3-(3-hydroxy-4-methoxyphenyl)-3-hydroxypropionic acid; 3-(3-hydroxy-4-methoxyphenyl)hydracrylic acid; 3-(3'-hydroxy-4'-methoxyphenyl)-3-hydroxypropanoic acid; 3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid; 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionic acid; 3-hydroxy-3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid | | XMIIGOLPHOKFCH-UHFFFAOYSA-N | 28030-22-0 | 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid | 212.201 | 3.51e+00 g/l | 0.95 | -1.78 | InChI=1S/C10H12O5/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,11-12H,5H2,1H3,(H,13,14) | COC1=C(O)C=C(C=C1)C(O)CC(O)=O | -3.15899834360521 | 3.740561928358517 | | Hesperidin / Orange flavanones | | Show Entry |
| Dihydrocaffeic acid glucuronide | Not Available | PHUB001076 | 1076 | 358.3021714 | C15H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3',4'-Dihydroxyhydrocinnamic acid glucuronide | | | | | 358.09 | | | | | | | | | Eriocitrin / Eriodictyol | | Show Entry |
| 3-Phenylpropionic acid | 3-Phenylpropanoic acid | PHUB001078 | 1078 | 150.068079562 | C9H10O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(phenyl)propanoic acid; 3-(Phenyl)propionic acid; 3-Phenylpropionate; Benzenepropanoic acid; Dihydrocinnamic acid | | XMIIGOLPHOKFCH-UHFFFAOYSA-N | 501-52-0 | 3-phenylpropanoic acid | 150.177 | 1.70e+00 g/l | 1.84 | -1.95 | InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) | OC(=O)CCC1=CC=CC=C1 | | 4.72892532891747 | | Procyanidin dimer A2 / Naringenin / Naringin / Coumaric acid (p-) / Ferulic acid / Caffeic acid / Orange flavanones | | Show Entry |
| Eriodictyol-7-glucuronide | Not Available | PHUB001081 | 1081 | 464.095476084 | C21H20O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | JONBDLJSECMWGO-QSIVJBIXSA-N | | 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 464.379 | 1.90e+00 g/l | 1.11 | -2.39 | InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30) | OC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O | -3.6868267780633714 | 2.731713856325965 | | Eriocitrin / Eriodictyol | | Show Entry |
| Eriodictyol-glucuronide | Not Available | PHUB001083 | 1083 | 464.3829549 | C21H20O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 464.09548 | | | | | | | | | Eriodictyol-6-C-glucoside / Eriodictyol-8-C-glucoside / Orange flavanones / Bergamote flavanones | | Show Entry |
| Eriodictyol sulfate | Not Available | PHUB001085 | 1085 | 368.3194001 | C15H12O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 368.020207 | | | | | | | | | Eriodictyol-6-C-glucoside / Eriodictyol-8-C-glucoside / Orange flavanones / Naringin / Bergamote flavanones / Eriodictyol-C-glucoside | | Show Entry |
| Hesperetin-3',7-diglucuronide | Not Available | PHUB001090 | 1090 | 654.143214126 | C28H30O18 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | PJAUEKWZQWLQSU-UHFFFAOYSA-N | | | 654.53 | | | | InChI=1S/C28H30O18/c1-41-12-3-2-8(4-14(12)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40) | COC1=CC(=CC=C1OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O | | | | Hesperetin / Hesperidin / Orange flavanones | | Show Entry |
| Hesperetin-3'-glucuronide | Not Available | PHUB001092 | 1092 | 478.111126148 | C22H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | AXWNOFHBYPBYNO-UHFFFAOYSA-N | | 6-[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 478.406 | 1.79e+00 g/l | 0.72 | -2.43 | InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30) | COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 | -3.686827976962355 | 3.0853684829126453 | | Hesperetin / Hesperidin / Orange flavanones / Bergamote flavanones | | Show Entry |
| Hesperetin-3'-sulfate | Not Available | PHUB001094 | 1094 | 382.035853205 | C16H14O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | VSMANZCTYUGTIM-UHFFFAOYSA-N | | [5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl]oxidanesulfonic acid | 382.34 | 6.32e-01 g/l | 0.41 | -2.78 | InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-14(12)25-26(20,21)22)13-7-11(19)16-10(18)5-9(17)6-15(16)24-13/h2-6,13,17-18H,7H2,1H3,(H,20,21,22) | COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O | -4.634381837775399 | -2.415722977042617 | | Hesperetin / Hesperidin / Orange flavanones | | Show Entry |
| Hesperetin 5,7-diglucuronide | Not Available | PHUB001096 | 1096 | 654.143214126 | C28H30O18 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | NEAWXAXVQDDFJL-NRUUXJFASA-N | | | 654.53 | | | | InChI=1S/C28H30O18/c1-41-12-3-2-8(4-10(12)29)13-7-11(30)16-14(43-13)5-9(42-27-21(35)17(31)19(33)23(45-27)25(37)38)6-15(16)44-28-22(36)18(32)20(34)24(46-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40) | COC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O | | | | Hesperetin / Hesperidin / Orange flavanones | | Show Entry |
| Hesperetin-7-glucuronide | Not Available | PHUB001098 | 1098 | 478.111126148 | C22H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | SXTWBGCAZOJCQN-UHFFFAOYSA-N | | | 478.406 | | | | InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30) | COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)C=C2O1 | | | | Hesperetin / Hesperidin / Orange flavanones / Bergamote flavanones | | Show Entry |
| Hesperetin glucuronide | Not Available | PHUB001100 | 1100 | 478.4099437 | C22H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 478.11113 | | | | | | | | | Eriocitrin / Eriodictyol / Orange flavanones / Hesperidin | | Show Entry |
| Hesperetin sulfoglucuronide | Not Available | PHUB001102 | 1102 | 558.4722484 | C22H22O15S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 558.067947 | | | | | | | | | Hesperetin / Hesperidin / Orange flavanones / Bergamote flavanones | | Show Entry |
| Hesperetin-5-sulfate | Not Available | PHUB001104 | 1104 | 382.035853205 | C16H14O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | QRULBSSBAHHSES-UHFFFAOYSA-N | | | 382.34 | | | | InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-10(12)18)13-7-11(19)16-14(24-13)5-9(17)6-15(16)25-26(20,21)22/h2-6,13,17-18H,7H2,1H3,(H,20,21,22) | COC1=CC=C(C=C1O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O)C=C2O1 | | | | Hesperidin / Orange flavanones / Bergamote flavanones | | Show Entry |
| Homoeriodictyol | Not Available | PHUB001105 | 1105 | 302.079038171 | C16H14O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | FTODBIPDTXRIGS-UHFFFAOYSA-N | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 302.282 | 1.33e-01 g/l | 2.53 | -3.36 | InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3 | COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 | -4.620038760270414 | 7.862897885955693 | | Eriocitrin / Eriodictyol / Hesperetin / Orange flavanones | | Show Entry |
| Homoeriodictyol-4'-glucuronide | Not Available | PHUB001108 | 1108 | 478.111126148 | C22H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | GLLUZJVOSGFTFH-UHFFFAOYSA-N | | | 478.406 | | | | InChI=1S/C22H22O12/c1-31-14-4-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)2-3-12(14)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30) | COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2O | | | | Hesperetin | | Show Entry |
| Homoeriodictyol-7-glucuronide | Not Available | PHUB001109 | 1109 | 478.111126148 | C22H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | DWRWUJOWQSLIKP-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid | 478.406 | 1.78e+00 g/l | 0.89 | -2.43 | InChI=1S/C22H22O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30) | COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O | -3.6868267780633714 | 2.7317139708099503 | | Hesperetin | | Show Entry |
| Homoeriodictyol glucuronide | Not Available | PHUB001110 | 1110 | 478.4099437 | C22H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 478.11113 | | | | | | | | | Eriocitrin / Eriodictyol | | Show Entry |
| Homoeriodictyol-sulfate | Not Available | PHUB001112 | 1112 | 382.3463889 | C16H14O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 382.035857 | | | | | | | | | Hesperetin | | Show Entry |
| Naringenin-4'-glucuronide | Not Available | PHUB001113 | 1113 | 448.100561464 | C21H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | DFIUUCDSSKATFP-UHFFFAOYSA-N | | 6-[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 448.38 | 1.48e+00 g/l | 0.73 | -2.48 | InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29) | OC1C(O)C(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O | -3.686826761377129 | 3.213625752960232 | | Naringenin / Prunin / Naringin / Narirutin / Orange flavanones / Hesperidin / Bergamote flavanones | | Show Entry |
| Naringenin-7-glucuronide | Not Available | PHUB001117 | 1117 | 448.100561464 | C21H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | BDCRTIDKZGEVEN-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid | 448.38 | 1.69e+00 g/l | 0.65 | -2.42 | InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29) | OC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)OC(C1O)C(O)=O | -3.6868267780633714 | 2.7317143739005494 | | Naringenin / Prunin / Naringin / Narirutin / Orange flavanones / Hesperidin / Bergamote flavanones | | Show Entry |
| Naringenin-diglucuronide | Not Available | PHUB001121 | 1121 | 624.5095093 | C27H28O17 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 624.132655 | | | | | | | | | Naringenin / Narirutin / Orange flavanones / Naringin | | Show Entry |
| Naringenin-sulfate | Not Available | PHUB001123 | 1123 | 352.320095 | C15H12O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 352.025292 | | | | | | | | | Naringenin / Orange flavanones / Bergamote flavanones | | Show Entry |
| Naringenin-sulfoglucuronide | Not Available | PHUB001124 | 1124 | 528.4459545 | C21H20O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 528.057382 | | | | | | | | | Naringenin / Orange flavanones / Naringin | | Show Entry |
| Phloroglucinol | 1,3,5-trihydroxybenzene | PHUB001126 | 1126 | 126.031694053 | C6H6O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 1,3,5-benzoltriol; 1,3,5-trihydroxybenzene; 1,3,5-trihydroxyphenol; benzene-1,3,5-triol | | QCDYQQDYXPDABM-UHFFFAOYSA-N | 108-73-6 | benzene-1,3,5-triol | 126.111 | 3.58e+01 g/l | 0.25 | -0.55 | InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H | OC1=CC(O)=CC(O)=C1 | -5.370308771902201 | 9.126324331505472 | | Eriodictyol / Hesperetin / Naringenin / Quercetin / Black tea Flavan-3-ols | | Show Entry |
| 2,4,6-Trihydroxybenzoic acid | 2,4,6-Trihydroxybenzoic acid | PHUB001129 | 1129 | 170.021523293 | C7H6O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | IBHWREHFNDMRPR-UHFFFAOYSA-N | | 2,4,6-trihydroxybenzoic acid | 170.12 | 5.97e+00 g/l | 1.12 | -1.46 | InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12) | OC(=O)C1=C(O)C=C(O)C=C1O | -5.466121618950358 | 1.9549562512491658 | | Quercetin | | Show Entry |
| 2-Methoxyphenylacetic acid | Not Available | PHUB001130 | 1130 | 166.062994182 | C9H10O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | IVEWTCACRDEAOB-UHFFFAOYSA-N | | 2-(2-methoxyphenyl)acetic acid | 166.176 | 2.24e+00 g/l | 1.67 | -1.87 | InChI=1S/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | COC1=CC=CC=C1CC(O)=O | -4.836547743502821 | 4.11800146198128 | | Quercetin | | Show Entry |
| 4-Ethylbenzoic acid | 4-Ethylbenzoic acid | PHUB001132 | 1132 | 150.068079562 | C9H10O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | ZQVKTHRQIXSMGY-UHFFFAOYSA-N | | 4-ethylbenzoic acid | 150.177 | 7.32e-01 g/l | 2.77 | -2.31 | InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11) | CCC1=CC=C(C=C1)C(O)=O | | 4.249424669368699 | | Quercetin | | Show Entry |
| Isorhamnetin 7-O-glucuronide | Not Available | PHUB001138 | 1138 | 492.090390704 | C22H20O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | 3'-O-Methylquercetin 7-O-glucuronide | | BFNMTBBQGPCZCH-UHFFFAOYSA-N | | 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 492.389 | 1.41e+00 g/l | 1.05 | -2.54 | InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)23)19-16(27)14(25)13-10(24)5-8(6-12(13)34-19)33-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31) | COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1 | -3.6868267780685726 | 2.7202195866689247 | | Quercetin | | Show Entry |
| Quercetin 3'-O-glucuronide | Not Available | PHUB001141 | 1141 | 478.07474064 | C21H18O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | LBJLXDMWOKJIPQ-JENRNSKYSA-N | 328006-77-5 | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid | 478.362 | 1.85e+00 g/l | 1.03 | -2.41 | InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O | -3.731998669970974 | 2.9417101101561176 | | Quercetin / Quercetin 3,4'-O-diglucoside / Quercetin 4'-O-glucoside / Onion flavonols | | Show Entry |
| Quercetin 4'-O-glucuronide | Not Available | PHUB001143 | 1143 | 478.07474064 | C21H18O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | OUQZCILJSVDJFB-UHFFFAOYSA-N | 201463-36-7 | 3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid | 478.362 | 1.63e+00 g/l | 1.05 | -2.47 | InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31) | OC1C(O)C(OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O | -3.731998669956291 | 2.9724194471097167 | | Quercetin | | Show Entry |
| Quercetin 7-O-glucuronide | Not Available | PHUB001144 | 1144 | 478.07474064 | C21H18O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | JXWGCVLNCGCZRU-JENRNSKYSA-N | 38934-20-2 | (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 478.362 | 1.71e+00 g/l | 1.04 | -2.45 | InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C=C3)=C2)O[C@@H]([C@H]1O)C(O)=O | -3.7319986498043396 | 2.720219149452481 | | Quercetin | | Show Entry |
| Quercetin glucuronide | Not Available | PHUB001145 | 1145 | 478.3663081 | C21H18O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | 478.074745 | | | | | | | | | Quercetin / Onion flavonols | | Show Entry |
| Tamarixetin | Not Available | PHUB001146 | 1146 | 318.073952791 | C16H14O7 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | 4'-O-Methyl quercetin | | KQNGHARGJDXHKF-UHFFFAOYSA-N | | 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 318.281 | 7.47e-01 g/l | 1.32 | -2.63 | InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3 | COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O | -4.041072263405652 | 7.753962358114247 | | Quercetin 4'-O-glucoside / Quercetin | | Show Entry |
| 5,5'-Dicaffeic acid | Not Available | PHUB001147 | 1147 | 358.068867411 | C18H14O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | Caffeic acid-5-5-caffeic acid | | GOQXOMYMZHGINX-ZPUQHVIOSA-N | | (2E)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',3',5,6-tetrahydroxy-[1,1'-biphenyl]-3-yl}prop-2-enoic acid | 358.302 | 3.24e-02 g/l | 2.89 | -4.04 | InChI=1S/C18H14O8/c19-13-7-9(1-3-15(21)22)5-11(17(13)25)12-6-10(2-4-16(23)24)8-14(20)18(12)26/h1-8,19-20,25-26H,(H,21,22)(H,23,24)/b3-1+,4-2+ | OC(=O)\C=C\C1=CC(=C(O)C(O)=C1)C1=C(O)C(O)=CC(\C=C\C(O)=O)=C1 | -6.323545653963658 | 3.040625227126632 | | 5,5'-Diferulic acid | | Show Entry |
| 5,5'-Dihydroferulic acid | Not Available | PHUB001148 | 1148 | 390.131467668 | C20H22O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | Dihydroferulic acid-5-5-dihydroferulic acid | | JRBMIJHXCZHZNJ-UHFFFAOYSA-N | | 3-[5'-(2-carboxyethyl)-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]propanoic acid | 390.388 | 1.87e-02 g/l | 2.30 | -4.32 | InChI=1S/C20H22O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h7-10,25-26H,3-6H2,1-2H3,(H,21,22)(H,23,24) | COC1=CC(CCC(O)=O)=CC(=C1O)C1=C(O)C(OC)=CC(CCC(O)=O)=C1 | -4.594969308203906 | 3.438773486213386 | | 5,5'-Diferulic acid | | Show Entry |
| Caffeic acid-5-5-dihydrocaffeic acid | Not Available | PHUB001149 | 1149 | 360.084517475 | C18H16O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | WTXOKXDJISAJCN-HNQUOIGGSA-N | | (2E)-3-[5'-(2-carboxyethyl)-2',3',5,6-tetrahydroxy-[1,1'-biphenyl]-3-yl]prop-2-enoic acid | 360.318 | 5.15e-02 g/l | 2.49 | -3.85 | InChI=1S/C18H16O8/c19-13-7-9(1-3-15(21)22)5-11(17(13)25)12-6-10(2-4-16(23)24)8-14(20)18(12)26/h1,3,5-8,19-20,25-26H,2,4H2,(H,21,22)(H,23,24)/b3-1+ | OC(=O)CCC1=CC(=C(O)C(O)=C1)C1=C(O)C(O)=CC(\C=C\C(O)=O)=C1 | -6.314520085774271 | 3.173361487163152 | | 5,5'-Diferulic acid | | Show Entry |
| Ferulic acid-5-5-caffeic acid | Not Available | PHUB001150 | 1150 | 372.084517475 | C19H16O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | SSKZFABYAGMNNQ-ZUVMSYQZSA-N | | (2E)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',5,6-trihydroxy-3'-methoxy-[1,1'-biphenyl]-3-yl}prop-2-enoic acid | 372.329 | 1.59e-02 g/l | 3.04 | -4.37 | InChI=1S/C19H16O8/c1-27-15-9-11(3-5-17(23)24)7-13(19(15)26)12-6-10(2-4-16(21)22)8-14(20)18(12)25/h2-9,20,25-26H,1H3,(H,21,22)(H,23,24)/b4-2+,5-3+ | COC1=CC(\C=C\C(O)=O)=CC(=C1O)C1=C(O)C(O)=CC(\C=C\C(O)=O)=C1 | -4.897827781825781 | 3.0747162385794673 | | 5,5'-Diferulic acid | | Show Entry |
| Ferulic acid-5-5-dihydroferulic acid | Not Available | PHUB001151 | 1151 | 388.115817604 | C20H20O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | DUNGASGYXTWIDO-HWKANZROSA-N | | (2E)-3-[5'-(2-carboxyethyl)-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-enoic acid | 388.372 | 1.80e-02 g/l | 2.72 | -4.33 | InChI=1S/C20H20O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3,5,7-10,25-26H,4,6H2,1-2H3,(H,21,22)(H,23,24)/b5-3+ | COC1=CC(CCC(O)=O)=CC(=C1O)C1=C(O)C(OC)=CC(\C=C\C(O)=O)=C1 | -4.595882554409409 | 3.2450405651216117 | | 5,5'-Diferulic acid | | Show Entry |
| 3-(4'-Hydroxy-3'-methoxyphenyl)pyruvic acid | Not Available | PHUB001153 | 1153 | 210.052823422 | C10H10O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | 3-methoxy-4-hydroxyphenylpyruvic acid; 4-hydroxy-3-methoxyphenylpyruvic acid; vanilpyruvic acid | | YGQHQTMRZPHIBB-UHFFFAOYSA-N | 1081-71-6 | 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid | 210.185 | 1.30e+00 g/l | 1.36 | -2.21 | InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14) | COC1=C(O)C=CC(CC(=O)C(O)=O)=C1 | -4.892288896643812 | 2.7287034070532514 | | | | Show Entry |
| 3-Hydroxyhippuric acid | 3’-Hydroxyhippuric acid | PHUB001161 | 1161 | 195.053157774 | C9H9NO4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 2-(3-hydroxybenzamido)acetic acid; 3'-Hydroxyhippuric acid; N-(3-hydroxybenzoyl)glycine | | XDOFWFNMYJRHEW-UHFFFAOYSA-N | 1637-75-8 | 2-[(3-hydroxyphenyl)formamido]acetic acid | 195.174 | 2.91e+00 g/l | 0.52 | -1.83 | InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) | OC(=O)CNC(=O)C1=CC=CC(O)=C1 | -1.4147203141199358 | 3.2466748656262534 | | Caffeic acid / 5-O-Caffeoylquinic acid / Coumaric acid (m-) / (-)-Epicatechin / Orange flavanones / Rutin / Quercetin / Cocoa Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| Caffeic acid sulfoglucuronide | Not Available | PHUB001165 | 1165 | 436.3485242 | C15H16O13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | 436.031167 | | | | | | | | | Caffeic acid | | Show Entry |
| Dihydroferulic acid | 3-(4'-hydroxy-3'-methoxyphenyl)propanoic acid | PHUB001168 | 1168 | 196.073558866 | C10H12O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3'-Methoxy-4'-hydroxyphenyl)propionic acid; 3-(4-Hydroxy-3-methoxyphenyl)dihydrocinnamic acid; 3-(4-Hydroxy-3-methoxyphenyl)propanoic acid; 3-(4-hydroxy-3-methoxyphenyl)propionic acid; 3-(4'-hydroxy-3'-methoxyphenyl)propionic acid; hydroferulic acid | | BOLQJTPHPSDZHR-UHFFFAOYSA-N | 1135-23-5 | 3-(4-hydroxy-3-methoxyphenyl)propanoic acid | 196.202 | 1.30e+00 g/l | 1.03 | -2.18 | InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) | COC1=CC(CCC(O)=O)=CC=C1O | -4.892121858205717 | 3.9524008986487043 | | Caffeic acid / Dihydrocaffeic acid / Ferulic acid / Orange flavanones / Cocoa Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Coffee hydroxycinnamates | | Show Entry |
| Ferulic acid-4'-O-glucuronide | 3’-methoxycinnamic acid-4’-glucuronide | PHUB001170 | 1170 | 370.08999678 | C16H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3-methoxycinnamic acid-4-glucuronide; Ferulic acid-4-glucuronide; Ferulic acid-4'-glucuronide; trans-Ferulic acid glucuronide | | TWSIWBHKRJLZCF-XZYOHINHSA-N | 86321-24-6 | (2R,3R,4S,5S,6R)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 370.31 | 3.81e+00 g/l | -0.23 | -1.99 | InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12+,13-,14+,16-/m0/s1 | [H]\C(=C(\[H])C1=CC(OC)=C(O[C@H]2O[C@H]([C@H](O)[C@H](O)[C@@H]2O)C(O)=O)C=C1)C(O)=O | -3.6868279760638365 | 2.9466244035891003 | | Caffeic acid / Ferulic acid / Orange flavanones / Hazelnut Flavan-3-ols / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Red Raspberries Anthocyanins / Rosemary tea (poly)phenols / Tomato (Poly)phenols / Cranberry (Poly)phenols / Blueberry (Poly)phenols / Olive oil (Poly)phenols / Red grape pomace (Poly)phenols / Globe artichoke (Poly)phenols / Orange (Poly)phenols / Oat (Poly)phenols | | Show Entry |
| Ferulic acid-4'-sulfate | 3’-Methoxycinnamic acid-4’-sulfate | PHUB001171 | 1171 | 274.014723836 | C10H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3-methoxycinnamic acid-4-sulfate; ferulic acid-4-sulfate; ferulic acid-4'-sulfate; trans-Ferulic acid sulfate | | PZPATWACAAOHTJ-HWKANZROSA-N | 86321-29-1 | (2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid | 274.24 | 4.25e-01 g/l | -0.32 | -2.81 | InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+ | COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(O)=O)=C1 | -4.920485309517196 | -2.247037321131993 | | Caffeic acid / Dihydrocaffeic acid / Ferulic acid / Rosmarinic acid / Orange flavanones / Hazelnut Flavan-3-ols / Black tea Flavan-3-ols / Cranberry (Poly)phenols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Grape (Poly)phenols / Red Raspberries Anthocyanins / Orange (Poly)phenols / Rosemary tea (poly)phenols / Tomato (Poly)phenols / Olive oil (Poly)phenols / Globe artichoke (Poly)phenols / Red grape pomace (Poly)phenols / Coffee hydroxycinnamates | | Show Entry |
| Ferulic acid sulfoglucuronide | Not Available | PHUB001172 | 1172 | 450.375513 | C16H18O13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | 450.046817 | | | | | | | | | Caffeic acid / Ferulic acid | | Show Entry |
| Feruloylglycine | 3'-methoxy-4'-hydroxycinnamoyl-glycine | PHUB001173 | 1173 | 251.079372523 | C12H13NO5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3ʹ-Methoxycinnamic acid-4ʹ-glycine; N-(3-methoxycoumaroyl)-glycine | | CLGNQAIRBLDHIN-HWKANZROSA-N | 877862-83-4 | 2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]acetic acid | 251.238 | 4.27e-01 g/l | 1.59 | -2.77 | InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+ | COC1=CC(\C=C\C(=O)NCC(O)=O)=CC=C1O | -0.7105431813130125 | 3.314194528574587 | | Caffeic acid / Ferulic acid / Orange flavanones / Coffee Chlorogenic acids / Orange (Poly)phenols / Red grape pomace (Poly)phenols / Rosemary tea (poly)phenols / Yerba mate Chlorogenic acids / Grape (Poly)phenols / Oat (Poly)phenols | | Show Entry |
| Hippuric acid | Hippuric acid | PHUB001174 | 1174 | 179.058243154 | C9H9NO3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | Hippurate; N-benzoylglycine | | QIAFMBKCNZACKA-UHFFFAOYSA-N | 495-69-2 | 2-(phenylformamido)acetic acid | 179.175 | 1.18e+00 g/l | 0.23 | -2.18 | InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) | OC(=O)CNC(=O)C1=CC=CC=C1 | -1.3083417398569686 | 3.5912387558835803 | | Cyanidin 3-O-glucoside / Caffeic acid / 5-O-Caffeoylquinic acid / Coumaric acid (p-) / Ferulic acid / Quinic acid / (-)-Epicatechin / Orange flavanones / Green tea Flavan-3-ols / Chocolate flavan-3-ols / Black tea Flavan-3-ols / Coffee Chlorogenic acids | | Show Entry |
| α-hydroxyhippuric acid | (R/S)-2-hydroxyhippuric acid | PHUB001176 | 1176 | 195.053157774 | C9H9NO4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 2-(benzoylamino)-2-hydroxyacetic acid; 2-hydroxy-2-(phenylformamido)acetic acid; α-hydroxybenzoylglycine | | GCWCVCCEIQXUQU-UHFFFAOYSA-N | 16555-77-4 | 2-hydroxy-2-(phenylformamido)acetic acid | 195.174 | 6.98e+00 g/l | 0.02 | -1.45 | InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) | OC(NC(=O)C1=CC=CC=C1)C(O)=O | -2.352955241206125 | 2.973411864866809 | | Caffeic acid | | Show Entry |
| 4-Hydroxyphenylpropionic acid | 3-(4'-Hydroxyphenyl)propanoic acid | PHUB001177 | 1177 | 166.062994182 | C9H10O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(4-Hydroxyphenyl)propanoic acid; 3-(4-Hydroxyphenyl)propionic acid; Desaminotyrosine; Dihydrocoumaric acid; Hydroxyphenylpropionate; Phloretic acid | | NMHMNPHRMNGLLB-UHFFFAOYSA-N | 501-97-3 | 3-(4-hydroxyphenyl)propanoic acid | 166.176 | 2.71e+00 g/l | 1.15 | -1.79 | InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) | OC(=O)CCC1=CC=C(O)C=C1 | -5.958297991799354 | 4.214213970870649 | | Caffeic acid / Orange flavanones / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| Vanilloyl-glycine | 4'-hydroxy-3'-methoxyhippuric acid | PHUB001180 | 1180 | 225.063722458 | C10H11NO5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3-methoxy-4-hydroxybenzoyl-glycine; 3'-hydroxy-4'-methoxyhippuric acid; 4'-hydroxy-3'-methoxybenzoyl-glycine; Vanilloylglycine | | LOODYTDRRBLQNH-UHFFFAOYSA-N | 1212-04-0 | 2-{[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetic acid | 225.2 | 7.73e-01 g/l | 0.74 | -2.46 | InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14) | COC1=C(O)C=CC(=C1)C(O)=NCC(O)=O | 1.3711306928118197 | 3.2185434702614533 | | Caffeic acid / Ferulic acid / Coffee Chlorogenic acids | | Show Entry |
| Coumaric acid-3'-glucuronide | cinnamic acid- 3'-glucuronide | PHUB001194 | 1194 | 340.079432095 | C15H16O9 | Not Available | Not Available | Not Available | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Coumaric acid glucuronide (m-) | | XPCHMFOWDFTFNV-YUVZFBOJSA-N | | | 340.284 | 5.92e+00 g/l | -0.22 | -1.76 | InChI=1S/C15H16O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b5-4+/t10-,11+,12-,13+,15-/m1/s1 | O[C@H]1[C@H](OC2=CC(\C=C\C(O)=O)=CC=C2)O[C@@H]([C@@H](O)[C@H]1O)C(O)=O | | | | Coumaric acid (m-) / Orange flavanones / Coffee Chlorogenic acids | | Show Entry |
| Coumaric acid-4'-O-glucuronide | Cinnamic acid-4'-glucuronide | PHUB001198 | 1198 | 340.079432095 | C15H16O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | cinnamic acid-4-glucuronide; cinnamic acid-4-O-glucuronide; trans-Coumaric acid glucuronide | | SOKJXEKPKWKYKR-LZJCFMAWSA-N | | (2S,3S,4R,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 340.284 | 4.66e+00 g/l | -0.20 | -1.86 | InChI=1S/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-3+/t10-,11+,12-,13+,15-/m1/s1 | O[C@H]1[C@H](OC2=CC=C(\C=C\C(O)=O)C=C2)O[C@@H]([C@@H](O)[C@H]1O)C(O)=O | -3.6868267613833194 | 3.068216278643664 | | Coumaric acid (p-) / Orange flavanones / Coffee Chlorogenic acids / Tomato (Poly)phenols / Cranberry (Poly)phenols | | Show Entry |
| Coumaric acid-4'-sulfate | Cinnamic acid-4′-sulfate | PHUB001199 | 1199 | 244.004159152 | C9H8O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | Coumaric acid sulfate (p-) | | OYDCCWNLILCHDJ-ZZXKWVIFSA-N | | (2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid | 244.22 | 4.33e-01 g/l | -0.45 | -2.75 | InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+ | OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1 | | -2.207843112633197 | | Coumaric acid (p-) / Orange flavanones / Coffee Chlorogenic acids / Globe artichoke (Poly)phenols / Olive oil (Poly)phenols / Tomato (Poly)phenols / Grape (Poly)phenols | | Show Entry |
| Coumaric acid sulfoglucuronide (p-) | Not Available | PHUB001200 | 1200 | 420.3492191 | C15H16O12S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | 420.036252 | | | | | | | | | Coumaric acid (p-) | | Show Entry |
| Dihydrocaffeic acid-3'-O-glucuronide | 3-(4'-hydroxyphenyl)propanoic acid-3'-glucuronide | PHUB001204 | 1204 | 358.08999678 | C15H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(4-hydroxyphenyl)propanoic acid-3-glucuronide; 3-(4-hydroxyphenyl)propionic acid-3-glucuronide; 3-(4'-Hydroxyphenyl)propionic acid-3'-O-glucuronide; dihydrocaffeic acid-3-glucuronide | | AELQNMHOLDHBFA-VVSAWPALSA-N | 1187945-71-6 | (2R,3R,4R,5S,6R)-6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 358.299 | 8.41e+00 g/l | -0.09 | -1.63 | InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m1/s1 | O[C@H]1[C@H](O)[C@@H](OC2=C(O)C=CC(CCC(O)=O)=C2)O[C@H]([C@@H]1O)C(O)=O | -3.6868279761517333 | 3.0131597965048678 | | Dihydrocaffeic acid / Caffeic acid / Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Coffee hydroxycinnamates | | Show Entry |
| Dihydrocaffeic acid-4'-O-glucuronide | 3-(3'-hydroxyphenyl)propanoic acid-4'-glucuronide | PHUB001205 | 1205 | 358.08999678 | C15H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3-hydroxyphenyl)propanoic acid-4-glucuronide; 3-(3-hydroxyphenyl)propionic acid-4-glucuronide; dihydrocaffeic acid-4-glucuronide | | DUTJMLCURMYWCW-HXMBFPRCSA-N | | (2S,3S,4S,5R)-6-[4-(2-carboxyethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 358.299 | 7.58e+00 g/l | -0.05 | -1.67 | InChI=1S/C15H18O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15?/m0/s1 | O[C@@H]1[C@@H](O)C(OC2=C(O)C=C(CCC(O)=O)C=C2)O[C@@H]([C@H]1O)C(O)=O | -3.686827975275015 | 2.9585986983937547 | | Dihydrocaffeic acid / Orange flavanones | | Show Entry |
| Dihydrocaffeic acid-4'-sulfate | 3-(3'-hydroxyphenyl)propanoic acid-4'-sulfate | PHUB001206 | 1206 | 262.014723836 | C9H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3-hydroxyphenyl)propanoic acid-4-sulfate; 3-(3-hydroxyphenyl)propionic acid-4-sulfate; 3-(3'-Hydroxyphenyl)propionic acid-4'-O-sulfate; dihydrocaffeic acid-4-sulfate | | WEPNMLSXEATIJK-UHFFFAOYSA-N | | 3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid | 262.23 | 1.83e+00 g/l | -0.59 | -2.16 | InChI=1S/C9H10O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) | OC(=O)CCC1=CC(O)=C(OS(O)(=O)=O)C=C1 | -4.419566030754996 | -2.283415431812133 | | Dihydrocaffeic acid / Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| Isoferulic acid-3'-sulfate | 4’-methoxycinnamic acid-3'-sulfate | PHUB001212 | 1212 | 274.014723836 | C10H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 4-methoxycinnamic acid-3-sulfate; isoferulic acid-3-sulfate; isoferulic acid-3’-sulfate | | DCMKMHVTKFJMAU-HWKANZROSA-N | 1258842-19-1 | (2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid | 274.24 | 4.19e-01 g/l | -0.33 | -2.82 | InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+ | [H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1)C(O)=O | -4.91614539135131 | -2.199789619611262 | | Dihydrocaffeic acid / Caffeic acid / Coffee Chlorogenic acids / Globe artichoke (Poly)phenols / Rosemary tea (poly)phenols / Cranberry (Poly)phenols / Grape (Poly)phenols / Red Raspberries Anthocyanins / Coffee hydroxycinnamates / Oat (Poly)phenols | | Show Entry |
| veratric acid | 3,4-dimethoxybenzoic acid | PHUB001218 | 1218 | 182.057908802 | C9H10O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | DAUAQNGYDSHRET-UHFFFAOYSA-N | 93-07-2 | 3,4-dimethoxybenzoic acid | 182.175 | 1.64e+00 g/l | 1.52 | -2.04 | InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11) | COC1=C(OC)C=C(C=C1)C(O)=O | -4.607325586072669 | 4.142664045876814 | | Ferulic acid | | Show Entry |
| (Epi)catechin | (Epi)catechin | PHUB001241 | 1241 | 290.079038171 | C15H14O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | PFTAWBLQPZVEMU-UHFFFAOYSA-N | | 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 290.271 | 6.45e-01 g/l | 1.02 | -2.65 | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 | OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1 | -3.2897193322428566 | 9.004573813837975 | | Procyanidin dimer B2 / Procyanidin dimer B5 / Cocoa Flavan-3-ols | | Show Entry |
| 5-(3'-Hydroxyphenyl)-gamma-valerolactone | 5-(3'-Hydroxyphenyl)-γ-valerolactone | PHUB001249 | 1249 | 192.078644246 | C11H12O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | VYWFHBSBNKNWSB-UHFFFAOYSA-N | | 5-[(3-hydroxyphenyl)methyl]oxolan-2-one | 192.214 | 1.14e+00 g/l | 1.78 | -2.23 | InChI=1S/C11H12O3/c12-9-3-1-2-8(6-9)7-10-4-5-11(13)14-10/h1-3,6,10,12H,4-5,7H2 | OC1=CC=CC(CC2CCC(=O)O2)=C1 | -5.9643648283069695 | 9.458154693249535 | | Procyanidin dimer B2 / (-)-Epicatechin / Cocoa Flavan-3-ols | | Show Entry |
| Hydroxyprocyanidin B2 | Not Available | PHUB001251 | 1251 | 594.5294478 | C30H26O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | 594.137345 | | | | | | | | | Procyanidin dimer B2 | | Show Entry |
| 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid | Not Available | PHUB001254 | 1254 | 330.058696651 | C13H14O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | CXNFDJSOAJNKSU-ACQMTVLSSA-N | | (3S,4S,5R,6R)-6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 330.245 | 1.59e+01 g/l | -0.12 | -1.32 | InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10?,13-/m0/s1 | O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C=CC(=C2)C(O)=O)OC([C@H]1O)C(O)=O | -3.6868279772037007 | 2.749706024743302 | | Cyanidin / Cyanidin 3-O-glucoside / Pelargonidin / Pelargonidin 3-O-glucoside | | Show Entry |
| 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid | Not Available | PHUB001255 | 1255 | 330.058696651 | C13H14O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | NLCBCVGRBFNEJE-ACQMTVLSSA-N | | (3S,4S,5R,6R)-6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 330.245 | 1.50e+01 g/l | -0.06 | -1.34 | InChI=1S/C13H14O10/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10?,13-/m0/s1 | O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C=C(C=C2)C(O)=O)OC([C@H]1O)C(O)=O | -3.686827975281689 | 2.852048226812377 | | Cyanidin / Cyanidin 3-O-glucoside / Pelargonidin / Pelargonidin 3-O-glucoside | | Show Entry |
| 4-(1-Carboxyphenyl)beta-D-glucuronic acid | Not Available | PHUB001256 | 1256 | 314.063782031 | C13H14O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | DKNOHNCMCYDVLT-ACQMTVLSSA-N | | (3S,4S,5R,6R)-6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 314.246 | 1.14e+01 g/l | -0.56 | -1.44 | InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10?,13-/m0/s1 | O[C@@H]1[C@@H](O)[C@@H](OC2=CC=C(C=C2)C(O)=O)OC([C@H]1O)C(O)=O | -3.686826761383488 | 3.0259087917497633 | | Cyanidin / Cyanidin 3-O-glucoside / Pelargonidin / Pelargonidin 3-O-glucoside | | Show Entry |
| Peonidin 3-glucoside | Not Available | PHUB001257 | 1257 | 463.123487981 | C22H23O11 | Polyphenols | Flavonoids | Anthocyanins | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | 3'-Methylcyanidin 3-glucoside | | ZZWPMFROUHHAKY-OTVISBKVSA-O | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 463.414 | 4.18e-01 g/l | 1.18 | -3.08 | InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m0/s1 | COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O | -2.9810923799280262 | 6.395525209261993 | | Peonidin 3-glucoside | | Show Entry |
| 2-Hydroxy-4-methoxybenzoic acid | 2-Hydroxy-4-methoxybenzoic acid | PHUB001258 | 1258 | 168.042258738 | C8H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-methoxysalicylic acid | | MRIXVKKOHPQOFK-UHFFFAOYSA-N | | 2-hydroxy-4-methoxybenzoic acid | 168.148 | 3.47e+00 g/l | 1.82 | -1.68 | InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) | COC1=CC(O)=C(C=C1)C(O)=O | -4.856035694706828 | 3.085730456933127 | | Cyanidin 3-O-glucoside | | Show Entry |
| Protocatechualdehyde | 3,4-dihydroxybenzaldehyde | PHUB001260 | 1260 | 138.031694053 | C7H6O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3,4-Dihydroxybenzaldehyde | | IBGBGRVKPALMCQ-UHFFFAOYSA-N | 139-85-5 | 3,4-dihydroxybenzaldehyde | 138.122 | 1.43e+01 g/l | 0.89 | -0.99 | InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H | OC1=CC=C(C=O)C=C1O | -6.3251866246434325 | 7.459808177531965 | | Cyanidin 3-O-glucoside | | Show Entry |
| 4-Methoxybenzaldehyde | Not Available | PHUB001268 | 1268 | 136.052429498 | C8H8O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | | | ZRSNZINYAWTAHE-UHFFFAOYSA-N | | 4-methoxybenzaldehyde | 136.15 | 1.71e+00 g/l | 1.64 | -1.90 | InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 | COC1=CC=C(C=O)C=C1 | -4.835276846406351 | | | Cyanidin 3-O-glucoside | | Show Entry |
| Cyanidin 3-glucoside glucuronide | Not Available | PHUB001270 | 1270 | 639.5444741 | C28H31O17 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | 639.15613 | | | | | | | | | Cyanidin 3-O-glucoside | | Show Entry |
| Cyanidin glucuronide | Not Available | PHUB001271 | 1271 | 477.4019678 | C22H21O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | 477.103305 | | | | | | | | | Cyanidin 3-O-glucoside / Cyanidin | | Show Entry |
| Isopeonidin 3-glucoside | Not Available | PHUB001274 | 1274 | 463.123487981 | C22H23O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | 4'-Methylcyanidin 3-glucoside | | CNTWHHYMFNSRNJ-OTVISBKVSA-O | | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 463.414 | 4.29e-01 g/l | 1.19 | -3.07 | InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m0/s1 | COC1=C(O)C=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O | -2.9810923799280262 | 6.399039990648554 | | Cyanidin 3-O-glucoside | | Show Entry |
| Isopeonidin glucuronide | Not Available | PHUB001275 | 1275 | 491.4289566 | C23H23O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | 4'-Methylcyanidin monoglucuronide | | | | | 491.118955 | | | | | | | | | Cyanidin 3-O-glucoside | | Show Entry |
| Isovanillic acid | 3-hydroxy-4-methoxybenzoic acid | PHUB001276 | 1276 | 168.042258738 | C8H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3-Hydroxy-4-methoxybenzoic acid | | LBKFGYZQBSGRHY-UHFFFAOYSA-N | 645-08-9 | 3-hydroxy-4-methoxybenzoic acid | 168.148 | 4.42e+00 g/l | 1.81 | -1.58 | InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11) | COC1=CC=C(C=C1O)C(O)=O | -4.911668652620585 | 4.147477192001137 | | Cyanidin 3-O-glucoside / Orange flavanones | | Show Entry |
| Isovanillic acid-3-O-glucuronide | 4-methoxybenzoic acid-3-glucuronide | PHUB001277 | 1277 | 344.074346715 | C14H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-Methyoxybenzoic acid-3-glucuronide; 4-Methyoxybenzoic acid-3-O-glucuronide; Isovanillic acid-3-glucuronide | | WREVRVHLTSYMIJ-UHFFFAOYSA-N | | 6-(5-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 344.272 | 9.87e+00 g/l | -0.65 | -1.54 | InChI=1S/C14H16O10/c1-22-6-3-2-5(12(18)19)4-7(6)23-14-10(17)8(15)9(16)11(24-14)13(20)21/h2-4,8-11,14-17H,1H3,(H,18,19)(H,20,21) | COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C(O)=O | -3.6868279779861006 | 2.8302259686292097 | | Cyanidin 3-O-glucoside / Coffee Chlorogenic acids | | Show Entry |
| Isovanillic acid-3-O-sulfate | 4-methoxybenzoic acid-3-sulfate | PHUB001278 | 1278 | 247.999073772 | C8H8O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-Methoxybenzoic acid-3-sulfate; Isovanillic acid-3-sulfate | | VSFFJSSUGMYRMP-UHFFFAOYSA-N | | 4-methoxy-3-(sulfooxy)benzoic acid | 248.21 | 2.13e+00 g/l | -0.73 | -2.07 | InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13) | COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O | -4.9398952684319335 | -2.5612623605674067 | | Cyanidin 3-O-glucoside | | Show Entry |
| Methyl-3,4-dihydroxybenzoate | Not Available | PHUB001279 | 1279 | 168.042258738 | C8H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | CUFLZUDASVUNOE-UHFFFAOYSA-N | | methyl 3,4-dihydroxybenzoate | 168.148 | 5.44e+00 g/l | 1.40 | -1.49 | InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3 | COC(=O)C1=CC=C(O)C(O)=C1 | -5.8415162311460165 | 8.563514116163246 | | Cyanidin 3-O-glucoside | | Show Entry |
| Methylcyanidin 3-glucoside-glucuronide | Not Available | PHUB001280 | 1280 | 653.5714628 | C29H33O17 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | 653.17178 | | | | | | | | | Cyanidin 3-O-glucoside | | Show Entry |
| Methylcyanidin glucuronide | Not Available | PHUB001281 | 1281 | 491.4289566 | C23H23O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | 491.118955 | | | | | | | | | Cyanidin 3-O-glucoside / Cyanidin | | Show Entry |
| Methylvanillate | Not Available | PHUB001282 | 1282 | 182.057908802 | C9H10O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Miscellaneous polyphenol metabolites | | | BVWTXUYLKBHMOX-UHFFFAOYSA-N | | methyl 4-hydroxy-3-methoxybenzoate | 182.175 | 3.57e+00 g/l | 2.12 | -1.71 | InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 | COC(=O)C1=CC(OC)=C(O)C=C1 | -4.896925778812261 | 8.99693700044588 | | Cyanidin 3-O-glucoside | | Show Entry |
| Peonidin 3-glucoside glucuronide | Not Available | PHUB001284 | 1284 | 653.5714628 | C29H33O17 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | 3'-Methylcyanidin 3-glucoside glucuronide | | | | | 653.17178 | | | | | | | | | Cyanidin 3-O-glucoside | | Show Entry |
| Peonidin glucuronide | Not Available | PHUB001285 | 1285 | 491.4289566 | C23H23O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | 3'-Methylcyanidin glucuronide | | | | | 491.118955 | | | | | | | | | Cyanidin 3-O-glucoside / Peonidin | | Show Entry |
| Phloroglucinaldehyde | 2,4,6-trihydroxybenzaldehyde | PHUB001286 | 1286 | 154.026608673 | C7H6O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 2,4,6-Trihydroxybenzaldehyde | | BTQAJGSMXCDDAJ-UHFFFAOYSA-N | 487-70-7 | 2,4,6-trihydroxybenzaldehyde | 154.121 | 8.00e+00 g/l | 0.70 | -1.29 | InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H | OC1=CC(O)=C(C=O)C(O)=C1 | -5.397152537401682 | 7.480858379003446 | | Cyanidin 3-O-glucoside | | Show Entry |
| Protocatechuic acid-3-O-glucuronide | 4-hydroxybenzoic acid-3-glucuronide | PHUB001288 | 1288 | 330.058696651 | C13H14O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-hydroxybenzoic acid-3-glucuronide; 4-Hydroxybenzoic acid-3-O-glucuronide; Protocatechuic acid-3-glucuronide | | CXNFDJSOAJNKSU-UHFFFAOYSA-N | 953037-17-7 | 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 330.245 | 1.59e+01 g/l | -0.12 | -1.32 | InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21) | OC1C(O)C(OC2=C(O)C=CC(=C2)C(O)=O)OC(C1O)C(O)=O | -3.6868279772037007 | 2.7497060247433 | | Cyanidin 3-O-glucoside / Coffee Chlorogenic acids | | Show Entry |
| Protocatechuic acid-3-O-sulfate | 4-hydroxybenzoic acid-3-sulfate | PHUB001289 | 1289 | 233.983423707 | C7H6O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-Hydroxybenzoic acid-3-sulfate; Protocatechuic acid-3-sulfate | | GSFKEOSQCKWCLH-UHFFFAOYSA-N | | 4-hydroxy-3-(sulfooxy)benzoic acid | 234.18 | 3.06e+00 g/l | -0.71 | -1.88 | InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13) | OC(=O)C1=CC(OS(O)(=O)=O)=C(O)C=C1 | -4.517435120762647 | -2.6957594299758703 | | Cyanidin 3-O-glucoside / Orange flavanones / Black tea Flavan-3-ols | | Show Entry |
| Protocatechuic acid-4-O-glucuronide | 3-hydroxybenzoic acid-4-glucuronide | PHUB001290 | 1290 | 330.058696651 | C13H14O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3-hydroxybenzoic acid-4-glucuronide; 3-Hydroxybenzoic acid-4-O-glucuronide; Protocatechuic acid-4-glucuronide | | NLCBCVGRBFNEJE-UHFFFAOYSA-N | | 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 330.245 | 1.50e+01 g/l | -0.06 | -1.34 | InChI=1S/C13H14O10/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21) | OC1C(O)C(OC2=C(O)C=C(C=C2)C(O)=O)OC(C1O)C(O)=O | -3.686827975281689 | 2.852048226812377 | | Cyanidin 3-O-glucoside / Orange flavanones | | Show Entry |
| Protocatechuic acid-4-O-sulfate | 3-hydroxybenzoic acid-4-sulfate | PHUB001291 | 1291 | 233.983423707 | C7H6O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3-Hydroxybenzoic acid-4-sulfate; Protocatechuic acid-4-sulfate | | NGQYUDIZIPNWJV-UHFFFAOYSA-N | 76496-12-3 | 3-hydroxy-4-(sulfooxy)benzoic acid | 234.18 | 3.04e+00 g/l | -0.74 | -1.89 | InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13) | OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 | -4.463335649553196 | -2.6927450756577653 | | Cyanidin 3-O-glucoside / Orange flavanones | | Show Entry |
| Vanillic acid 4-O-glucuronide | 3-methoxybenzoic acid-4-glucuronide | PHUB001293 | 1293 | 344.074346715 | C14H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3-Methoxybenzoic acid-4-O-glucuronide; Vanillic acid-4-glucuronide | | MBNPZIKKKDDLLL-UHFFFAOYSA-N | | 6-(5-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 344.272 | | | | InChI=1S/C15H18O9/c1-6-10(16)11(17)12(14(20)21)24-15(6)23-8-4-3-7(13(18)19)5-9(8)22-2/h3-6,10-12,15-17H,1-2H3,(H,18,19)(H,20,21) | COC1=CC=C(C=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O | -3.6868279779861006 | 2.8302259686292097 | | Cyanidin 3-O-glucoside / Coffee Chlorogenic acids | | Show Entry |
| Vanillic acid-4-O-sulfate | 3-methoxybenzoic acid-4-sulfate | PHUB001294 | 1294 | 247.999073772 | C8H8O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3-Methoxybenzoic acid-4-sulfate; Vanillic acid-4-sulfate | | TXRKUXPAEPOCIX-UHFFFAOYSA-N | 71235-86-4 | 3-methoxy-4-(sulfooxy)benzoic acid | 248.21 | 2.38e+00 g/l | -0.77 | -2.02 | InChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13) | COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)=O | -4.929206541662974 | -2.5583886644089846 | | Cyanidin 3-O-glucoside / Coffee Chlorogenic acids / Vanillic acid | | Show Entry |
| Isopeonidin 3-rutinoside | Not Available | PHUB001295 | 1295 | 609.181396783 | C28H33O15 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | 4'-Methylcyanidin 3-rutinoside | | CLKYQBTVJZYKOK-JEHDHEKGSA-O | | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 609.556 | 7.38e-01 g/l | 0.79 | -2.94 | InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10?,19?,20-,21+,22-,23?,24?,25?,27+,28+/m1/s1 | [H]C1=C(O[C@H]2OC(CO[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(O)C2O)C(=[O+]C2=CC(O)=CC(O)=C12)C1=CC=C(OC)C(O)=C1 | -3.6486860595724386 | 6.399039422873525 | | Cyanidin 3-O-rutinoside | | Show Entry |
| Peonidin 3-rutinoside | Not Available | PHUB001296 | 1296 | 609.181396783 | C28H33O15 | Polyphenols | Flavonoids | Anthocyanins | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | 3'-Methylcyanidin 3-rutinoside | | ONQVTPMFYSRRLL-JEHDHEKGSA-O | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 609.556 | 7.21e-01 g/l | 0.77 | -2.95 | InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10?,19?,20-,21+,22-,23?,24?,25?,27+,28+/m1/s1 | [H]C1=C(O[C@H]2OC(CO[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(O)C2O)C(=[O+]C2=CC(O)=CC(O)=C12)C1=CC=C(O)C(OC)=C1 | -3.6486860595724386 | 6.39552464605778 | | | | Show Entry |
| Pelargonidin glucuronide | Not Available | PHUB001303 | 1303 | 461.4026627 | C22H21O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | 461.10839 | | | | | | | | | Pelargonidin 3-O-glucoside / Pelargonidin | | Show Entry |
| Pelargonidin sulfate | Not Available | PHUB001304 | 1304 | 351.3121191 | C15H11O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | 351.017467 | | | | | | | | | Pelargonidin 3-O-glucoside / Pelargonidin | | Show Entry |
| Hydroquinone | Not Available | PHUB001307 | 1307 | 110.036779433 | C6H6O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Not Available | | | QIGBRXMKCJKVMJ-UHFFFAOYSA-N | | benzene-1,4-diol | 110.112 | 9.55e+01 g/l | 0.71 | -0.06 | InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H | OC1=CC=C(O)C=C1 | -5.887165947200476 | 9.676283592749463 | | Arbutin | | Show Entry |
| Estragole | Not Available | PHUB001308 | 1308 | 148.088815006 | C10H12O | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 1-Allyl-4-methoxybenzene; 4-Allylanisole; Methylchavicol | | ZFMSMUAANRJZFM-UHFFFAOYSA-N | 140-67-0 | 1-methoxy-4-(prop-2-en-1-yl)benzene | 148.205 | 7.50e-02 g/l | 3.23 | -3.30 | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 | COC1=CC=C(CC=C)C=C1 | -4.824706527194951 | | Fennel / Star anise / Sweet basil / Tarragon | | | Show Entry |
| Hydroquinone glucuronide | Not Available | PHUB001309 | 1309 | 286.068867411 | C12H14O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | | | KCWGTTYNHQOGSJ-GOVZDWNOSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid | 286.236 | 2.98e+01 g/l | -0.57 | -0.98 | InChI=1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O | -3.68682676142487 | 3.078385532042692 | | Arbutin | | Show Entry |
| Hydroquinone sulfate | Not Available | PHUB001310 | 1310 | 189.993594467 | C6H6O5S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | | | FPXPQMOQWJZYBL-UHFFFAOYSA-N | | (4-hydroxyphenyl)oxidanesulfonic acid | 190.17 | 5.86e+00 g/l | -0.88 | -1.51 | InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) | OC1=CC=C(OS(O)(=O)=O)C=C1 | -5.953792236729969 | -2.4583959376494575 | | Arbutin | | Show Entry |
| Quercetin diglucuronide | Not Available | PHUB001311 | 1311 | | C27H26O19 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Quercetin / Quercetin 3,4'-O-diglucoside / Quercetin 4'-O-glucoside / Onion flavonols | | Show Entry |
| Methylquercetin diglucuronide | Not Available | PHUB001312 | 1312 | | C28H28O19 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Quercetin / Onion flavonols | | Show Entry |
| Quercetin glucose glucuronide | Not Available | PHUB001313 | 1313 | | C27H28O18 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Quercetin 4'-O-glucoside | | Show Entry |
| Quercetin sulfo-glucuronide | Not Available | PHUB001314 | 1314 | | C21H18O16S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Quercetin / Quercetin 3,4'-O-diglucoside / Quercetin 4'-O-glucoside / Onion flavonols | | Show Entry |
| Isorhamnetin 4'-O-glucuronide | Not Available | PHUB001315 | 1315 | 492.090390704 | C22H20O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | NCHMCZDLVWDQLC-YWQONGFDSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid | 492.389 | 1.23e+00 g/l | 1.02 | -2.60 | InChI=1S/C22H20O13/c1-32-11-4-7(19-16(27)14(25)13-9(24)5-8(23)6-12(13)33-19)2-3-10(11)34-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)/t15-,17-,18+,20-,22+/m0/s1 | COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 | -3.6868279760639147 | 3.057958653352221 | | Quercetin / Onion flavonols | | Show Entry |
| Quercetin 3'-O-sulfate | Not Available | PHUB001316 | 1316 | 381.999467696 | C15H10O10S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | OSCLBBUATYLBQA-UHFFFAOYSA-N | | [2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid | 382.3 | 5.16e-01 g/l | 0.65 | -2.87 | InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23) | OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1 | -4.099795737806822 | -2.633347173143474 | | Quercetin / Quercetin 3,4'-O-diglucoside / Quercetin 4'-O-glucoside / Onion flavonols | | Show Entry |
| Quercetin sulfate | Not Available | PHUB001317 | 1317 | | C15H10O10S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Quercetin / Onion flavonols | | Show Entry |
| Kaempferol 3-glucuronide | Not Available | PHUB001318 | 1318 | 462.07982602 | C21H18O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | FNTJVYCFNVUBOL-ZUGPOPFOSA-N | | (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 462.363 | 1.96e+00 g/l | 1.40 | -2.37 | InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O | -3.686829748042031 | 2.7116346228792803 | | | | Show Entry |
| Orange flavanones | Not Available | PHUB001320 | 1320 | | | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid / 3'-Hydroxyphenylacetic acid / Dihydroferulic acid / Hippuric acid / 3-(3'-Hydroxyphenyl)hydracrylic acid / 3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid / 3-Hydroxyhippuric acid / 3'-Hydroxyphenylacetic acid-4-glucuronide / 4-Hydroxyhippuric acid / Hesperetin / Homovanillic acid / Hippuric acid glucuronide / 4'-Hydroxyphenylpropionic acid glucuronide / 4'-Hydroxyphenylacetic acid-3'- glucuronide / Coumaric acid-4'-O-glucuronide / p-Hydroxybenzoic acid / Hydroxybenzoic acid glucuronide (p-) / Homovanillic acid glucuronide / Homovanillic acid sulfate / 4'-Hydroxyphenylacetic acid / Dihydroisoferulic acid / Phenylacetic acid / 3-Phenylpropionic acid / 3-(3'-Hydroxyphenyl)propionic acid / 4-Hydroxyphenylpropionic acid / 4-Hydroxymandelic acid / Ferulic acid / Isoferulic acid / 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid / Eriodictyol sulfate / Hesperetin-3'-glucuronide / Hesperetin-3'-sulfate / Hesperetin glucuronide / Hesperetin sulfoglucuronide / Naringenin-4'-glucuronide / Naringenin-7-glucuronide / Naringenin-diglucuronide / 3'-Methoxy-4'-hydroxyphenylacetic acid / 3',4'-Dihydroxyphenylacetic acid / 3-Hydroxybenzoic acid-4-sulfate / Feruloylglycine / Naringenin / Ferulic acid-4'-sulfate / Dihydroferulic acid-4'-sulfate / Dihydroisoferulic acid-3'-O-sulfate / Homoeriodictyol / Naringenin-4'-sulfate / Naringenin-sulfate / Naringenin-7- sulfate / Methoxyphenylacetic acid-O-glucuronide / Dihydroisoferulic acid-3'-glucuronide / Isoferulic acid-3'-O-glucuronide / Ferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-O-glucuronide / Hesperetin-5-sulfate / Hesperetin-7-sulfate / Naringenin-glucuronide / Eriodictyol-glucuronide / Hesperetin-7-glucuronide / Hesperetin-5-glucuronide / Naringenin-sulfoglucuronide / Eriodictyol-glucuronyl-sulfate / Naringenin-4´,7-diglucuronide / Naringenin-4',5-diglucuronide / Naringenin-5,7-diglucuronide / Hesperetin-3´,5-diglucuronide / Hesperetin-3',7-diglucuronide / Hesperetin 5,7-diglucuronide / Hesperetin-diglucuronide / 3-Hydroxybenzoic acid / Protocatechuic acid / Coumaric acid (m-) / Coumaric acid (p-) / Vanillic acid / Isovanillic acid / Dihydrocaffeic acid / Vanillylmandelic acid / Benzoic acid-4-O-sulfate / Benzoic acid-3-sulfate / Protocatechuic acid-4-O-sulfate / Protocatechuic acid-3-O-sulfate / Coumaric acid-4'-sulfate / Caffeic acid 3'-sulfate / caffeic acid-4-O-sulfate / Dihydrocaffeic acid-4'-sulfate / Dihydrocaffeic acid-3-sulfate / Protocatechuic acid-4-O-glucuronide / Coumaric acid-3'-glucuronide / 3-Phenylpropionic acid-4'-O-glucuronide / caffeic acid-3'-O-glucuronide / caffeic acid-4'-O-glucuronide / Dihydrocaffeic acid-4'-O-glucuronide / Dihydrocaffeic acid-3'-O-glucuronide / 3-(Phenyl)propionic acid-4′-sulfate / 3-(phenyl)propionic acid-3′-sulfate / hydroxyphenylacetic acid-4′-sulfate / hydroxyphenylacetic acid-3′-sulfate / 3′-Methoxyphenylacetic acid-4′-sulfate / 4′-Methoxyphenylacetic acid-3′-sulfate / Homoveratric acid / Hesperetin-O-glucosyl-sulfate / 3-Methoxy-4-hydroxyphenylhydracrylic acid / 3-(phenyl)-propionic acid-3’-glucuronide | | Show Entry |
| 3'-Hydroxytyrosol | 2-(3',4'-dihydroxyphenyl)ethanol | PHUB001321 | 1321 | 154.062994182 | C8H10O3 | Polyphenols | Miscellaneous polyphenols | Not Available | (Poly)phenol metabolites | Polyphenol metabolites | Not Available | 2-(3,4-Dihydroxyphenyl)ethanol; 2-(3,4-hydroxyphenyl)ethanol; 3-Hydroxytyrosol; 3,4-dihydroxyphenethyl alcohol; 3,4-Dihydroxyphenylethanol; 4-(2-Hydroxyethyl)-1,2-benzenediol; 4-hydroxyphenethyl alcohol; DOPET; homoprotocatechuyl alcohol | | JUUBCHWRXWPFFH-UHFFFAOYSA-N | 10597-60-1 | 4-(2-hydroxyethyl)benzene-1,2-diol | 154.165 | 1.74e+01 g/l | 0.13 | -0.95 | InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 | OCCC1=CC=C(O)C(O)=C1 | -2.4099441681107265 | 9.44823645704384 | Olive oil / Olive, green | Hydroxytyrosol 3'-sulfate / Hydroxytyrosol 3'-glucuronide | | Show Entry |
| Phloridzin | Not Available | PHUB001322 | 1322 | 436.136946973 | C21H24O10 | Polyphenols | Flavonoids | Dihydrochalcones | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | Phloretin 2'-glucoside; Phloretin-2'-β-D-glucopyranoside; Phlorizin | | IOUVKUPGCMBWBT-QNDFHXLGSA-N | 60-81-1 | 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one | 436.413 | 1.21e+00 g/l | 0.44 | -2.56 | InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981092346304827 | 7.869757606252412 | Apple / Apple cider / Apple juice / Apple sauce / Common hazelnut / Hazelnut / Pomegranate juice / Prune Juice / Strawberry | Phloretin / Phloridzin | | Show Entry |
| Dihydro-resveratrol | Dihydroresveratrol | PHUB001323 | 1323 | 230.094294311 | C14H14O3 | Polyphenols | Stilbenes | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | 3,4',5-trihydroxybibenzyl; 5-(4-hydroxyphenethyl)benzene-1,3-diol; dihydro-3,4',5-trihydroxystilbene | | HITJFUSPLYBJPE-UHFFFAOYSA-N | 58436-28-5 | 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol | 230.263 | 8.12e-02 g/l | 2.45 | -3.45 | InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2 | OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1 | -5.442613297531203 | 9.30352527101386 | Red wine / White wine | Dihydro-resveratrol-3-O-glucuronide / Dihydro-resveratrol-3-O-sulfate / Dihydro-resveratrol-glucuronide / Dihydro-resveratrol sulfate | | Show Entry |
| 3-(3'-Hydroxyphenyl)hydracrylic acid | (R/S)-3-hydroxy-3-(3'-hydroxyphenyl)propanoic acid | PHUB001331 | 1331 | 182.057908802 | C9H10O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3-Hydroxyphenyl)-3-hydroxypropionic acid; 3-(3-hydroxyphenyl)hydracrylic acid; 3-(3'-hydroxyphenyl)-3-hydroxypropionic acid; 3-(3'-hydroxyphenyl)hydracrylic acid; 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid; 3-hydroxy-3-(3-hydroxyphenyl)propionic acid; 3-hydroxy-3-(3'-hydroxyphenyl)propionic acid; m-Hydroxyphenylhydracrylic acid; β-m-Hydroxyphenylhydracrylic acid; β,m-dihydroxyphenylpropionic acid | | KHTAGVZHYUZYMF-UHFFFAOYSA-N | 3247-75-4 | 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid | 182.175 | 6.31e+00 g/l | 0.68 | -1.46 | InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13) | OC(CC(O)=O)C1=CC(O)=CC=C1 | -3.1637676884793557 | 3.9429308279967894 | | Orange flavanones / Green tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid | 3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid | PHUB001332 | 1332 | 212.068473486 | C10H12O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | ABTZMSOARGMKMK-UHFFFAOYSA-N | | 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid | 212.201 | 3.34e+00 g/l | 0.97 | -1.80 | InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14) | COC1=C(O)C=CC(=C1)C(O)CC(O)=O | -3.1595126978225747 | 3.7405664628653024 | | Orange flavanones | | Show Entry |
| 3'-Hydroxyphenylacetic acid-4-glucuronide | Not Available | PHUB001333 | 1333 | 344.074346715 | C14H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | RVIUQHYENGKVCZ-BYNIDDHOSA-N | | | 344.272 | | | | InChI=1S/C14H16O9/c15-8(16)5-6-2-1-3-7(4-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(CC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O | | | | Orange flavanones | | Show Entry |
| 4-Hydroxyhippuric acid | 4’-hydroxhippuric acid | PHUB001334 | 1334 | 195.053157774 | C9H9NO4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 2-(4-hydroxybenzamido)acetic acid; 4-Hydroxyhippurate; 4'-Hydroxyhippuric acid; N-(4-hydroxybenzoyl)glycine | | ZMHLUFWWWPBTIU-UHFFFAOYSA-N | 2482-25-9 | 2-[(4-hydroxyphenyl)formamido]acetic acid | 195.174 | 2.63e+00 g/l | 0.44 | -1.87 | InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) | OC(=O)CNC(=O)C1=CC=C(O)C=C1 | -1.1703331113622057 | 3.238573183597331 | | Orange flavanones / Hesperetin / Rutin / Quercetin / Caffeic acid / Cocoa Flavan-3-ols / Chocolate flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| Hippuric acid glucuronide | Not Available | PHUB001335 | 1335 | | C15H16NO10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | Orange flavanones | | Show Entry |
| 4'-Hydroxyphenylacetic acid-3'- glucuronide | Not Available | PHUB001337 | 1337 | 344.074346715 | C14H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | RVIUQHYENGKVCZ-HVOVEWBRNA-N | | | 344.272 | | | | InChI=1/C14H16O10/c15-6-2-1-5(4-8(16)17)3-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/t9-,10-,11+,12-,14+/s2 | O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(CC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O | | | | Orange flavanones | | Show Entry |
| Homovanillic acid glucuronide | 3'-methoxyphenylacetic acid-4'-glucuronide | PHUB001340 | 1340 | 358.08999678 | C15H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | 3'-Methoxy-4'-hydroxyphenylacetic acid glucuronide | | CXBMXYMXMRBMJY-DKBOKBLXSA-N | | (2S,3S,4S,5R,6S)-6-{[4-(carboxymethyl)-2-methoxyphenylidene]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 358.299 | 6.51e+00 g/l | -0.63 | -1.74 | InChI=1S/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 | [H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.6868279760573466 | 2.9773414080285465 | | Orange flavanones | | Show Entry |
| Phloretin | Not Available | PHUB001344 | 1344 | 274.084123551 | C15H14O5 | Polyphenols | Flavonoids | Dihydrochalcones | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | 2,6-dihydroxy-4-methoxyacetophenone; 4-O-methylphloracetophenone; 4,2',4',6'-tetrahydroxydihydrochalcone; dihydronaringenin; phloretol | | VGEREEWJJVICBM-UHFFFAOYSA-N | 60-82-2 | 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one | 274.272 | 1.32e-01 g/l | 2.23 | -3.32 | InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 | OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 | -4.608418822447718 | 7.958485348511623 | Apple / Apple cider / Apple juice | Phloretin-2'-glucuronide / Phloretin | | Show Entry |
| Phloretin-2'-glucuronide | Phloretin-2′-glucuronide | PHUB001345 | 1345 | 450.116211528 | C21H22O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | Phloretin-2′-O-glucuronide | | YFJJAJIWPWXWJJ-ZFORQUDYSA-N | | (2S,3S,4S,5R,6S)-6-{3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 450.396 | 1.47e+00 g/l | 1.40 | -2.49 | InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(24)15-13(25)7-11(23)8-14(15)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-23,25-28H,3,6H2,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O | -3.686827060574213 | 2.8221312982956257 | | Phloretin / Apple dihydrochalcones | | Show Entry |
| Dehydrotomatine glucuronide | Not Available | PHUB001346 | 1346 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Steroid alkaloids (parent, host and microbial metabolites) | | | | | | 1208.184 | | | | | | | | | | | Show Entry |
| Tomatidine O-glucuronide | Not Available | PHUB001347 | 1347 | 591.377117671 | C33H53NO8 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Steroid alkaloids (parent, host and microbial metabolites) | | | XVWJOTFMZZCZTI-ZPLVESJYSA-N | | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(5'S,6S,7S,9S,13S,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]oxy]oxane-2-carboxylic acid | 591.786 | 8.39e-03 g/l | 2.99 | -4.85 | InChI=1S/C33H53NO8/c1-16-7-12-33(34-15-16)17(2)24-23(42-33)14-22-20-6-5-18-13-19(8-10-31(18,3)21(20)9-11-32(22,24)4)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h16-28,30,34-37H,5-15H2,1-4H3,(H,38,39)/t16-,17-,18?,19-,20?,21?,22?,23?,24?,25-,26-,27+,28-,30+,31-,32-,33-/m0/s1 | C[C@H]1C2C(CC3C4CCC5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@]11CC[C@H](C)CN1 | 9.540754010296128 | 3.1672439746126795 | | Tomatidine | | Show Entry |
| Catechol-2-sulfate | 2-hydroxybenzene-1-sulfate | PHUB001352 | 1352 | 189.993594467 | C6H6O5S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | (2-hydroxyphenyl) hydrogen sulfate; pyrocatechol sulfate | | MZPWKJZDOCIALD-UHFFFAOYSA-N | 4918-96-1 | (2-hydroxyphenyl)oxidanesulfonic acid | 190.17 | 6.23e+00 g/l | -0.81 | -1.48 | InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10) | OC1=C(OS(O)(=O)=O)C=CC=C1 | -4.411754007231043 | -2.4303544254527973 | | | | Show Entry |
| Daidzein 7-O-glucuronide | Not Available | PHUB001353 | 1353 | 430.08999678 | C21H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | MMIBOZXVZLENRZ-ZFORQUDYSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid | 430.365 | 9.50e-01 g/l | 1.02 | -2.66 | InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)O[C@@H]([C@H]1O)C(O)=O | -3.686826769727992 | 2.8784079689673567 | | Daidzein | | Show Entry |
| Daidzein 4'-O-glucuronide | Not Available | PHUB001354 | 1354 | 430.08999678 | C21H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | ATUYSKUVHUPXBV-ZFORQUDYSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid | 430.365 | 8.48e-01 g/l | 1.06 | -2.71 | InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@@H]([C@H]1O)C(O)=O | -3.686826761383337 | 3.18624805580845 | | Daidzein | | Show Entry |
| Daidzein 7-O-sulfate | Not Available | PHUB001355 | 1355 | 334.014723836 | C15H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | AUXMRGLXSPIQNV-UHFFFAOYSA-N | | [3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid | 334.3 | 1.69e-01 g/l | 0.65 | -3.30 | InChI=1S/C15H10O7S/c16-10-3-1-9(2-4-10)13-8-21-14-7-11(22-23(18,19)20)5-6-12(14)15(13)17/h1-8,16H,(H,18,19,20) | OC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O | -5.339974332588979 | -2.5134485880842328 | | Daidzein | | Show Entry |
| Dihydrodaidzein | Not Available | PHUB001356 | 1356 | 256.073558866 | C15H12O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | 7,4'-dihydroxyisoflavanone | | JHYXBPPMXZIHKG-UHFFFAOYSA-N | | 7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 256.257 | 1.35e-01 g/l | 2.77 | -3.28 | InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2 | OC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O | -4.906004166215412 | 7.775319556174 | | Daidzein | | Show Entry |
| Dihydrodaidzein 7-O-glucuronide | Not Available | PHUB001357 | 1357 | 432.105646844 | C21H20O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | SMUUTIXQVTUCJD-DNPGXZAYSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid | 432.381 | 1.45e+00 g/l | 0.58 | -2.48 | InChI=1S/C21H20O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13?,16-,17-,18+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O | -3.6868267697227934 | 2.8716364378114054 | | Daidzein | | Show Entry |
| 2'-Hydroxydaidzein | Not Available | PHUB001358 | 1358 | 270.052823422 | C15H10O5 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | | | ZCTNPCRBEWXCGP-UHFFFAOYSA-N | | 3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one | 270.24 | 1.22e-01 g/l | 3.00 | -3.35 | InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H | OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O | -5.33753710016622 | 6.469292865925954 | Broad bean / Chickpea / Common bean / Common pea / Lentils / Soy bean / Soy milk | | | Show Entry |
| Biochanin A-7-O-glucuronide | Not Available | PHUB001359 | 1359 | 460.100561464 | C22H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | KXYGEGYBMOCKNJ-SXFAUFNYSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid | 460.391 | | | | InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)12-8-31-14-7-11(6-13(23)15(14)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1 | [H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.686826778068561 | 2.7386132527602247 | | Biochanin A | | Show Entry |
| Biochanin A 7-O-sulfate | Not Available | PHUB001360 | 1360 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | | | | 364.267 | | | | | | | | | Biochanin A | | Show Entry |
| 2,3-Dihydrobiochanin A | Not Available | PHUB001361 | 1361 | 286.084123551 | C16H14O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | XPZQBSCTDLGDBP-UHFFFAOYSA-N | | 5,7-dihydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 286.283 | 9.91e-02 g/l | 2.92 | -3.46 | InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3 | COC1=CC=C(C=C1)C1COC2=C(C(O)=CC(O)=C2)C1=O | -4.567069058524732 | 7.8509311825442545 | | Biochanin A | | Show Entry |
| Formononetin 7-O-glucuronide | Not Available | PHUB001362 | 1362 | 462.116211528 | C22H22O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | UVZMCLOUNSXDMB-WWRSYIAVSA-N | | | 462.407 | | | | InChI=1S/C23H24O10/c1-31-11-4-2-10(3-5-11)14-9-32-16-7-12(6-15(24)18(16)19(14)25)33-17-8-13(23(29)30)20(26)22(28)21(17)27/h2-7,13-14,17,20-22,24,26-28H,8-9H2,1H3,(H,29,30)/t13-,14?,17+,20+,21-,22-/m0/s1 | COC1=CC=C(C=C1)C1COC2=C(C(O)=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2)C1=O | | | | Formononetin | | Show Entry |
| Formononetin 7-O-sulfate | Not Available | PHUB001363 | 1363 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | | | | 348.268 | | | | | | | | | Formononetin | | Show Entry |
| Dihydroformononetin | Not Available | PHUB001364 | 1364 | 270.089208931 | C16H14O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | INYISIYHXQDCPK-UHFFFAOYSA-N | | 7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 270.284 | 8.44e-02 g/l | 3.01 | -3.51 | InChI=1S/C16H14O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-8,14,17H,9H2,1H3 | COC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O | -4.562453771107251 | 7.783726898189255 | | Formononetin | | Show Entry |
| Calycosin | Not Available | PHUB001365 | 1365 | 284.068473486 | C16H12O5 | Polyphenols | Flavonoids | Isoflavones | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | ZZAJQOPSWWVMBI-UHFFFAOYSA-N | 20575-57-9 | 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one | 284.267 | 5.53e-02 g/l | 3.37 | -3.71 | InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 | COC1=C(O)C=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O | -4.763080973713113 | 6.477056367920937 | Chickpea / Red clover | | | Show Entry |
| Dihydrogenistein | Not Available | PHUB001366 | 1366 | 272.068473486 | C15H12O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | UQGVUYNHDKMLSE-UHFFFAOYSA-N | | 5,7-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 272.256 | | | | InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2 | OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O | -4.91625021070632 | 7.841130759303693 | | Genistin / Genistein | | Show Entry |
| Genistein 7-O-glucuronide | Not Available | PHUB001367 | 1367 | 446.0849114 | C21H18O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | JIVINIISUDEORF-ZFORQUDYSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid | 446.364 | | | | InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O | -3.686826778068561 | 2.7386133342715886 | | Genistein / Genistin | | Show Entry |
| 6'-Hydroxy-O-desmethylangolensin | Not Available | PHUB001369 | 1369 | 274.084123551 | C15H14O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | IEFUAUZFJJOQMC-UHFFFAOYSA-N | | 2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one | 274.272 | 1.73e-01 g/l | 2.53 | -3.20 | InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-8,16-19H,1H3 | CC(C(=O)C1=C(O)C=C(O)C=C1O)C1=CC=C(O)C=C1 | -4.6123264061474645 | 7.933863276329214 | | Genistein / Daidzein | | Show Entry |
| Tyrosol | 2-(4'-hydroxyphenyl)ethanol | PHUB001371 | 1371 | 138.068079562 | C8H10O2 | Polyphenols | Miscellaneous polyphenols | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Miscellaneous polyphenol metabolites | 2-(4-Hydroxyethyl)phenol; 2-(4-hydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)phenol; 4-Hydroxyphenethyl alcohol; 4-hydroxyphenyl alcohol; p-HPEA | | YCCILVSKPBXVIP-UHFFFAOYSA-N | 501-94-0 | 4-(2-hydroxyethyl)phenol | 138.166 | 2.53e+01 g/l | 0.85 | -0.74 | InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 | OCCC1=CC=C(O)C=C1 | -2.4009234189336803 | 10.20403264247904 | Beer / Olive oil / Olive, black / Olive, green | Tyrosol 4-sulfate / Tyrosol glucuronide / 4-Methoxy-phenylethanol glucuronide / 4-Methoxy-phenylethanol sulfate / 4′-Methoxyphenylacetic acid-3′-sulfate | | Show Entry |
| Tyrosol 4-sulfate | Not Available | PHUB001373 | 1373 | 218.024894596 | C8H10O5S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | | | VCRXMIQBQGCAAL-UHFFFAOYSA-N | | [4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid | 218.22 | 2.34e+00 g/l | -1.19 | -1.97 | InChI=1S/C8H10O5S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4,9H,5-6H2,(H,10,11,12) | OCCC1=CC=C(OS(O)(=O)=O)C=C1 | -2.4224113856573446 | -2.002915678106377 | | Tyrosol | | Show Entry |
| Homovanillic acid sulfate | Methoxy-phenylacetic acid-sulfate | PHUB001375 | 1375 | 262.014723836 | C9H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | IACOAKYXFIWAQN-UHFFFAOYSA-N | | 2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid | 262.23 | 1.34e+00 g/l | -0.75 | -2.29 | InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) | COC1=C(OS(O)(=O)=O)C=CC(CC(O)=O)=C1 | -4.9191687375379445 | -2.246608083148126 | | Orange flavanones / Black tea Flavan-3-ols / Virgin olive oil Secoiridoids / Hydroxytyrosol | | Show Entry |
| Oleocanthal | Not Available | PHUB001376 | 1376 | 304.131073744 | C17H20O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | (−)-oleocanthal; 2-(4-Hydroxyphenyl)ethyl 4-formyl-3-formylmethyl-4-hexenoate; 4-Formyl-3-(formylmethyl)-4-hexenoic acid; (4-Hydroxyphenyl)ethyl ester | | VPOVFCBNUOUZGG-VAKDEWRISA-N | 289030-99-5 | 2-(4-hydroxyphenyl)ethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate | 304.342 | | | | InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-/t15-/m0/s1 | CC=C(C=O)[C@@H](CC=O)CC(=O)OCCC1=CC=C(O)C=C1 | -4.4058193553500145 | 9.503740968057729 | Extra Virgin Olive oil / Olive oil | | | Show Entry |
| Vanillin 4-sulfate | Not Available | PHUB001377 | 1377 | 232.004159152 | C8H8O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | OUIKMDRGUNIXSP-UHFFFAOYSA-N | | (4-formyl-2-methoxyphenyl)oxidanesulfonic acid | 232.21 | 9.61e-01 g/l | -0.75 | -2.38 | InChI=1S/C8H8O6S/c1-13-8-4-6(5-9)2-3-7(8)14-15(10,11)12/h2-5H,1H3,(H,10,11,12) | COC1=C(OS(O)(=O)=O)C=CC(C=O)=C1 | -4.922969912838491 | -2.470975062056742 | | Vanillin | | Show Entry |
| Trigonelline | Trigonelline | PHUB001378 | 1378 | 137.047678469 | C7H7NO2 | N-containing compounds | Miscellaneous N-containing compounds | Purines and pyrimidines | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | 1-Methylpyridin-1-ium-3-carboxylate; caffearine; coffearin; gynesine; N-methylnicotinate; Nicotinic acid betaine; Nicotinic acid N-methylbetaine; Trigenolline | | WWNNZCOKKKDOPX-UHFFFAOYSA-N | 535-83-1 | 1-methylpyridin-1-ium-3-carboxylate | 137.138 | | | | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 | C[N+]1=CC=CC(=C1)C([O-])=O | | 3.3829632948236523 | Alfalfa / Banana / Brussel sprouts / Chickpea / Coffee / Common pea / Fenugreek / Lentils / Oat / Potato / Pumpkin / Roasted coffee / Spinach | Trigonelline | | Show Entry |
| Alkenylresorcinol C19:0 | Not Available | PHUB001379 | 1379 | 376.334130657 | C25H44O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | Alkenylresorcinol | | PUNOCEUUYUXUGR-UHFFFAOYSA-N | | 5-nonadecylbenzene-1,3-diol | 376.625 | 8.49e-05 g/l | 9.33 | -6.65 | InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3 | CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Barley / Common wheat / Rye | 5-(3,5-dihydroxyphenyl)pentanoic acid / 3-(3,5-Dihydroxyphenyl)propionic acid glucuronide / 3,5-Dihydroxyphenylpropanoic acid sulfate / 2-(3,5-Dihydroxybenzamido)acetic acid | | Show Entry |
| 5-(3,5-dihydroxyphenyl)pentanoic acid | Not Available | PHUB001380 | 1380 | 224.104858995 | C12H16O4 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | 3,5-DHPPTA; 5-(3',5'-dihydroxyphenyl)pentanoic acid; 5-(3',5'-dihydroxyphenyl)valeric acid | | HWTXVJSKWWSVDJ-UHFFFAOYSA-N | 74356-41-5 | 6-(3,5-dihydroxyphenyl)hexanoic acid | 224.256 | | | | InChI=1S/C12H16O4/c13-10-6-9(7-11(14)8-10)4-2-1-3-5-12(15)16/h6-8,13-14H,1-5H2,(H,15,16) | OC(=O)CCCCCC1=CC(O)=CC(O)=C1 | -5.665057929352898 | 3.9930505466693 | | Alkenylresorcinol C19:0 | | Show Entry |
| 3-(3,5-Dihydroxyphenyl)propanoic acid | 3-(3',5'-dihydroxyphenyl)propanoic acid | PHUB001381 | 1381 | 182.057908802 | C9H10O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Alkylresorcinol metabolites | Not Available | 3-(3,5-dihydroxyphenyl)propionic acid; 3-(3',5'-dihydroxyphenyl)propionic acid; 3,5-dihydroxy-dihydrocinnamic acid; 3,5-dihydroxy-hydrocinnamic acid; 3,5-dihydroxybenzenepropanoic acid; DHPPA | | ITPFIKQWNDGDLG-UHFFFAOYSA-N | 26539-01-5 | 3-(3,5-dihydroxyphenyl)propanoic acid | 182.175 | | | | InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) | OC(=O)CCC1=CC(O)=CC(O)=C1 | -5.670873250005126 | 3.817707159108314 | | 5-Nonadecylresorcinol | | Show Entry |
| 3-(3,5-Dihydroxyphenyl)propionic acid glucuronide | 3-(3,5-Dihydroxyphenyl)propionic acid glucuronide | PHUB001382 | 1382 | 358.08999678 | C15H18O10 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | 3,5-Dihydroxyphenylpropanoic acid 3-glucuronide; 3,5-Dihydroxyphenylpropanoic acid glucuronide; DHPPA glucuronide | | IITQLVPAMWYCDQ-DKBOKBLXSA-N | | (2S,3S,4S,5R,6S)-6-{[3-(2-carboxyethyl)-5-hydroxyphenylidene]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 358.299 | 7.26e+00 g/l | -0.07 | -1.69 | InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 | [H][C@@]1(OC2=CC(CCC(O)=O)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.6868267705830644 | 3.000753159478173 | | Alkenylresorcinol C19:0 / 3,5-Dihydroxybenzoic acid | | Show Entry |
| 3,5-Dihydroxyphenylpropanoic acid sulfate | sulfo 3-(3,5-dihydroxyphenyl)propanoate | PHUB001383 | 1383 | 262.014723836 | C9H10O7S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | 3-(3,5-Dihydroxyphenyl)-1-propanoate sulfate; 3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulfuric acid; 3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulphuric acid; 3,5-Dihydroxyphenylpropionic acid sulfate; DHPPA 3-sulfate | | QAWYVDUSIDSFJS-UHFFFAOYSA-N | | 3-[3-hydroxy-5-(sulfooxy)phenyl]propanoic acid | 262.23 | | | | InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) | OC(=O)CCC1=CC(OS(O)(=O)=O)=CC(O)=C1 | -6.03553276976076 | -2.2433266750103025 | | Alkenylresorcinol C19:0 / 3,5-Dihydroxybenzoic acid | | Show Entry |
| 2-(3,5-Dihydroxybenzamido)acetic acid | Not Available | PHUB001384 | 1384 | 211.048072394 | C9H9NO5 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | 3,5-DHBA glycine | | RJGLFRQXIDISBX-UHFFFAOYSA-N | | 2-[(3,5-dihydroxyphenyl)formamido]acetic acid | 211.173 | 2.89e+00 g/l | 0.59 | -1.86 | InChI=1S/C9H9NO5/c11-6-1-5(2-7(12)3-6)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14) | OC(=O)CNC(=O)C1=CC(O)=CC(O)=C1 | -1.5210434683260423 | 2.970498539592333 | | Alkenylresorcinol C19:0 | | Show Entry |
| Secoisolariciresinol | Not Available | PHUB001385 | 1385 | 362.172938557 | C20H26O6 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | PUETUDUXMCLALY-HOTGVXAUSA-N | | (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol | 362.422 | | | | InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 | COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 | -2.6032091933503647 | 9.963198441804694 | Apricot / Asparagus / Broccoli / Brussel sprouts / Capers / Carrot / Cocoa powder / Common oregano / Cucumber / Flaxseed / Garlic / Ginger / Grapefruit / Kiwi / Multigrain bread / Olive, green / Rose hip / Rye / Sweet basil / Sweet orange | Enterodiol / Enterolactone / Secoisolariciresinol | | Show Entry |
| Enterodiol | Not Available | PHUB001386 | 1386 | 302.151809188 | C18H22O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Lignan metabolites | Enterolignans | | | DWONJCNDULPHLV-HOTGVXAUSA-N | | (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol | 302.37 | | | | InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 | OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 | -2.603209181436301 | 9.793418141582793 | | Secoisolariciresinol / Secoisolariciresinol diglucoside / Flaxseed Secoiridoids | | Show Entry |
| Enterolactone | Not Available | PHUB001387 | 1387 | 298.12050906 | C18H18O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Lignan metabolites | Enterolignans | | | HVDGDHBAMCBBLR-PBHICJAKSA-N | | (3S,4S)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one | 298.338 | | | | InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1 | OC1=CC=CC(C[C@@H]2COC(=O)[C@H]2CC2=CC(O)=CC=C2)=C1 | -5.964043636668341 | 9.163039070788626 | | Secoisolariciresinol / Secoisolariciresinol diglucoside / 7-Hydroxymatairesinol / Strawberry Secoiridoids / Flaxseed Secoiridoids | | Show Entry |
| (+)-Matairesinol | Not Available | PHUB001388 | 1388 | 358.141638428 | C20H22O6 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | MATGKVZWFZHCLI-LSDHHAIUSA-N | | (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one | 358.39 | 1.21e-02 g/l | 2.79 | -4.47 | InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 | COC1=C(O)C=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)=C1 | -4.5896887507776425 | 9.644700805894656 | Capers / Flaxseed / Rye / Rye bread / Sesame | (+)-Matairesinol | | Show Entry |
| (+)-Pinoresinol | Not Available | PHUB001389 | 1389 | 358.141638428 | C20H22O6 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | HGXBRUKMWQGOIE-NSMLZSOPSA-N | | 4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol | 358.39 | | | | InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 | [H][C@@]12CO[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])CO[C@H]2C1=CC(OC)=C(O)C=C1 | -3.803528853893933 | 9.60971679801834 | Apricot / Broccoli / Brussel sprouts / Common cabbage / Flaxseed / Garlic / Grapefruit / Kale / Multigrain bread / Nectarine / Olive oil / Peach / Pear / Rye bread / Sesame / Strawberry / Sunflower / Sweet orange / Tomato / Whole wheat bread | | | Show Entry |
| (+)-Lariciresinol | Not Available | PHUB001390 | 1390 | 360.157288493 | C20H24O6 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | MHXCIKYXNYCMHY-AUSJPIAWSA-N | | 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol | 360.406 | | | | InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1 | COC1=C(O)C=CC(C[C@H]2CO[C@@H]([C@H]2CO)C2=CC(OC)=C(O)C=C2)=C1 | -2.6393326877037087 | 9.751300076356019 | Apricot / Broccoli / Brussel sprouts / Carrot / Cashew nut / Cauliflower / Common cabbage / Cucumber / Flaxseed / Garlic / Grape / Grapefruit / Kale / Kiwi / Multigrain bread / Pear / Potato / Rye bread / Sesame / Strawberry / Sunflower / Sweet orange / Tomato | | | Show Entry |
| Urolithin A | 3,8-dihydroxy-urolithin | PHUB001391 | 1391 | 228.042258738 | C13H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,8-dihydroxy-6H-benzo[c]chromen-6-one; 3,8-dihydroxy-urolithin; dihydroxy-dibenzopyran-6-one | | RIUPLDUFZCXCHM-UHFFFAOYSA-N | 1143-70-0 | 3,8-dihydroxy-6H-benzo[c]chromen-6-one | 228.203 | 2.63e-01 g/l | 2.16 | -2.94 | InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H | OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2 | -7.061837521358001 | 7.213762400702427 | | Ellagic acid | | Show Entry |
| Urolithin A-3-glucuronide | 8-hydroxy-urolithin-3-glucuronide | PHUB001392 | 1392 | 404.074346715 | C19H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,4,5-trihydroxy-6-(8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid; 8-hydroxy-urolithin-3-glucuronide; urolithin A-3-O-glucuronide | | KXBXNRJGUDTJQS-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid | 404.327 | | | | InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25) | OC1C(O)C(OC2=CC=C3C(OC(=O)C4=CC(O)=CC=C34)=C2)OC(C1O)C(O)=O | -3.6868267697279618 | 3.19016794866103 | | Ellagic acid | | Show Entry |
| Urolithin A-8-O-glucuronide | 3-hydroxy-urolithin-8-glucuronide | PHUB001393 | 1393 | 404.074346715 | C19H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)oxyoxane-2-carboxylic acid; 3,8-dihydroxy-urolithin 8-glucuronide; urolithin A-glucuronide | | KXBXNRJGUDTJQS-FDQIELQPSA-N | 1365982-52-0 | (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid | 404.327 | 1.87e+00 g/l | 0.56 | -2.33 | InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m1/s1 | O[C@H]1[C@H](O)[C@@H](OC2=CC=C3C(OC(=O)C4=C3C=CC(O)=C4)=C2)O[C@H]([C@@H]1O)C(O)=O | -3.6868267697279618 | 3.190167948661028 | | Ellagic acid | | Show Entry |
| Urolithin B | 3-hydroxy-urolithin | PHUB001394 | 1394 | 212.047344118 | C13H8O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3-hydroxy-6H-benzo[c]chromen-6-one; 3-hydroxy-urolithin; monohydroxy-dibenzopyran-6-one | | WXUQMTRHPNOXBV-UHFFFAOYSA-N | 1139-83-9 | 3-hydroxy-6H-benzo[c]chromen-6-one | 212.204 | 1.45e-01 g/l | 2.65 | -3.17 | InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H | OC1=CC2=C(C=C1)C1=C(C=CC=C1)C(=O)O2 | -7.050380245017417 | 7.67363835878753 | | Ellagic acid | | Show Entry |
| Urolithin B-3-glucuronide | urolithin-3-glucuronide | PHUB001395 | 1395 | 388.079432095 | C19H16O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid; urolithin B-3-O-glucuronide; urolithin-B-glucuronide | | MHBWCULXQBVPQT-KSPMYQCISA-N | 823806-74-2 | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid | 388.328 | 1.56e+00 g/l | 0.52 | -2.40 | InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=CC=CC=C2C(=O)O3)O[C@@H]([C@H]1O)C(O)=O | -3.6868267697279618 | 3.1869048816173247 | | Ellagic acid | | Show Entry |
| Urolithin C | 3,8,9-trihydroxy-urolithin | PHUB001396 | 1396 | 244.037173358 | C13H8O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,8,9-trihydroxy-6H-benzo[c]chromen-6-one; 3,8,9-trihydroxy-urolithin; hydroxyurolithin A; trihydroxy-dibenzopyran-6-one; trihydroxyurolithin | | HHXMEXZVPJFAIJ-UHFFFAOYSA-N | 165393-06-6 | 3,8,9-trihydroxy-6H-benzo[c]chromen-6-one | 244.202 | 3.89e-01 g/l | 2.26 | -2.80 | InChI=1S/C13H8O5/c14-6-1-2-7-8-4-10(15)11(16)5-9(8)13(17)18-12(7)3-6/h1-5,14-16H | OC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1)C(=O)O2 | -6.417792450207521 | 7.271662662636823 | | Ellagic acid | | Show Entry |
| Urolithin C-3-glucuronide | 8,9-dihydroxy-urolithin-3-glucuronide | PHUB001397 | 1397 | 420.069261335 | C19H16O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | (2S,3S,4S,5R,6S)-6-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carbox; 8,9-dihydroxy-urolithin-3-glucuronide; Urolithin C-3-O-glucuronide; urolithin C-glucuronide | | DDAQYQCCOWZGDO-UHFFFAOYSA-N | 1268248-76-5 | 6-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 420.326 | | | | InChI=1S/C19H16O11/c20-10-4-8-7-2-1-6(3-12(7)29-18(27)9(8)5-11(10)21)28-19-15(24)13(22)14(23)16(30-19)17(25)26/h1-5,13-16,19-24H,(H,25,26) | OC1C(O)C(OC2=CC3=C(C=C2)C2=CC(O)=C(O)C=C2C(=O)O3)OC(C1O)C(O)=O | -3.6868267697279618 | 3.187119629455068 | | Ellagic acid | | Show Entry |
| Urolithin D | 3,4,8,9-tetrahydroxy-urolithin | PHUB001398 | 1398 | 260.032087978 | C13H8O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,4,8,9-tetrahydroxy-6H-benzo[c]chromen-6-one; 3,4,8,9-tetrahydroxy-urolithin; tetrahydroxy-dibenzopyran-6-one | | NEZDQSKPNPRYAW-UHFFFAOYSA-N | 131086-98-1 | 3,4,8,9-tetrahydroxy-6H-benzo[c]chromen-6-one | 260.201 | 4.20e-01 g/l | 1.93 | -2.79 | InChI=1S/C13H8O6/c14-8-2-1-5-6-3-9(15)10(16)4-7(6)13(18)19-12(5)11(8)17/h1-4,14-17H | OC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O | -4.686132418476387 | 7.321175362451282 | | Ellagic acid | | Show Entry |
| Urolithin D glucuronide | Not Available | PHUB001399 | 1399 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | | | | 436.03208 | | | | | | | | | Ellagic acid | | Show Entry |
| Humulone | Not Available | PHUB001400 | 1400 | 362.209324066 | C21H30O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | humulon; α-lupulic acid | | VMSLCPKYRPDHLN-OAQYLSRUSA-N | 26472-41-3 | (6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one | 362.466 | | | | InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1 | CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O | -4.243042789896746 | 4.4460456775548 | Beer | 4-Deoxyhumulone | | Show Entry |
| 4-Deoxyhumulone | Not Available | PHUB001401 | 1401 | 346.214409446 | C21H30O4 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | NQYBQBZOHCACCR-UHFFFAOYSA-N | | 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one | 346.467 | 5.04e-02 g/l | 4.24 | -3.84 | InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3 | CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O | -4.662644525703825 | 7.614550726665848 | | Humulone | | Show Entry |
| Xanthohumol | Not Available | PHUB001402 | 1402 | 354.146723808 | C21H22O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | ORXQGKIUCDPEAJ-YRNVUSSQSA-N | 6754-58-1 | (2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one | 354.402 | 5.56e-03 g/l | 3.91 | -4.80 | InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ | COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1 | -4.896190778259284 | 7.010896021723353 | Beer | Isoxanthohumol / 8-Prenylnaringenin / 6-Prenylnaringenin | | Show Entry |
| Xanthohumol D | Not Available | PHUB001403 | 1403 | 370.141638428 | C21H22O6 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | IIWLGOCXDBSFCM-RMKNXTFCSA-N | | (2E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one | 370.401 | 4.62e-02 g/l | 2.85 | -3.90 | InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+ | COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC(O)C(C)=C)C(O)=C1 | -3.0490866005400292 | 7.354351776395359 | | | | Show Entry |
| Xanthohumol C | Not Available | PHUB001404 | 1404 | 352.131073744 | C21H20O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | CVMUWVCGBFJJFI-RMKNXTFCSA-N | | (2E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one | 352.386 | | | | InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+ | COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2C=CC(C)(C)OC2=C1 | -4.611368988534628 | 7.0807137119614145 | | | | Show Entry |
| Xanthohumol B | Not Available | PHUB001405 | 1405 | 370.141638428 | C21H22O6 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | GUQGMEWOCKDLDE-AHKGRUIUSA-N | | (2E)-1-[(3R)-3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one | 370.401 | 1.32e-02 g/l | 3.21 | -4.45 | InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+/t18-/m1/s1 | COC1=CC2=C(C[C@@H](O)C(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 | -3.3326512486799618 | 7.341817914606983 | | | | Show Entry |
| Xanthohumol E | Not Available | PHUB001406 | 1406 | 404.198759382 | C26H28O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | KTLUOAZICXGRRV-XYOKQWHBSA-N | | (2E)-1-[2,4-dihydroxy-7,7-dimethyl-3-(3-methylbut-2-en-1-yl)-7,8-dihydronaphthalen-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one | 404.506 | 4.96e-03 g/l | 5.09 | -4.91 | InChI=1S/C26H28O4/c1-16(2)5-11-20-24(29)19-13-14-26(3,4)15-21(19)23(25(20)30)22(28)12-8-17-6-9-18(27)10-7-17/h5-10,12-14,27,29-30H,11,15H2,1-4H3/b12-8+ | CC(C)=CCC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C2CC(C)(C)C=CC2=C1O | -6.352947867573455 | 7.102440311775716 | | | | Show Entry |
| Curcumin | Curcumin | PHUB001408 | 1408 | 368.125988364 | C21H20O6 | Polyphenols | Miscellaneous polyphenols | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | Diferaloylmethane | | VFLDPWHFBUODDF-FCXRPNKRSA-N | 458-37-7 | (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione | 368.385 | 5.75e-03 g/l | 3.62 | -4.81 | InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ | COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O | -4.355207917841695 | 9.08319712281597 | Curry powder / Turmeric | Curcumin glucuronide / Curcumin sulfate / Curcumin / hexahydrocurcumin glucuronide | | Show Entry |
| Curcumin glucuronide | Curcumin glucuronide | PHUB001409 | 1409 | 544.158076342 | C27H28O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | BNSAVBGHRVFVNN-XSCLDSQRSA-N | | | 544.509 | | | | InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1 | COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O | -3.6868279760638365 | 3.1490481188483703 | | Curcumin | | Show Entry |
| Curcumin sulfate | Curcumin sulfate | PHUB001410 | 1410 | 448.082803398 | C21H20O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | NEJVQQBBTRFOHB-FCXRPNKRSA-N | | {4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid | 448.44 | | | | InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+ | COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1 | -4.394795420965676 | -2.200076324399044 | | Curcumin | | Show Entry |
| trans-Resveratrol 3-O-glucuronide | Not Available | PHUB001411 | 1411 | 404.110732224 | C20H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | QWSAYEBSTMCFKY-OTPOQTMVSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid | 404.371 | 8.29e-01 g/l | 1.31 | -2.69 | InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1 | O[C@H]1[C@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O | -3.6868267715644625 | 3.135361544264777 | | Resveratrol (trans-) / Piceid (trans-) | | Show Entry |
| trans-Resveratrol 3-O-sulfate | Not Available | PHUB001412 | 1412 | 308.03545928 | C14H12O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | Resveratrol 3'-sulfate; Resveratrol 3'-sulfuric acid; Resveratrol 3'-sulphate; Resveratrol 3'-sulphuric acid; trans-Resveratrol 3'-sulfuric acid; trans-Resveratrol 3'-sulphate; trans-Resveratrol 3'-sulphuric acid; trans-Resveratrol-3-O-β-sulfate; trans-Resveratrol-3-sulfate | | DULQFFCIVGYOFH-OWOJBTEDSA-N | | {3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid | 308.3 | 1.44e-01 g/l | 0.65 | -3.33 | InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+ | OC1=CC=C(\C=C\C2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1 | -6.450100726141477 | -2.1264615042099537 | | Resveratrol (trans-) / Piceid (trans-) | | Show Entry |
| Dihydro-resveratrol-3-O-glucuronide | Not Available | PHUB001413 | 1413 | 406.126382288 | C20H22O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | NXXGJRZWYCYPCB-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid | 406.387 | | | | InChI=1S/C20H22O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-9,15-18,20-25H,1-2H2,(H,26,27) | OC1C(O)C(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)OC(C1O)C(O)=O | -3.6868267705830644 | 3.1748750149404086 | | Dihydro-resveratrol / Resveratrol (trans-) | | Show Entry |
| Dihydro-resveratrol-3-O-sulfate | Not Available | PHUB001414 | 1414 | 310.051109345 | C14H14O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | KAVKAZLSONPCRU-UHFFFAOYSA-N | | {3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid | 310.32 | | | | InChI=1S/C14H14O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h3-9,15-16H,1-2H2,(H,17,18,19) | OC1=CC=C(CCC2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1 | -5.442613450803563 | -1.9974668494815457 | | Dihydro-resveratrol / Resveratrol (trans-) | | Show Entry |
| Pyrogallol-2-O-sulfate | Not Available | PHUB001416 | 1416 | 205.988509087 | C6H6O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | (2,6-dihydroxyphenyl)oxidanesulfonic acid | | XADBYTWTQXSBAF-UHFFFAOYSA-N | | (2,6-dihydroxyphenyl)oxidanesulfonic acid | 206.17 | | | | InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) | OC1=CC=CC(O)=C1OS(O)(=O)=O | -4.115842804420492 | -2.5922119284051197 | | Pyrogallol | | Show Entry |
| Capsaicin | Not Available | PHUB001417 | 1417 | 305.199093733 | C18H27NO3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | YKPUWZUDDOIDPM-SOFGYWHQSA-N | | (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide | 305.418 | 8.41e-03 g/l | 3.80 | -4.56 | InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ | COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 | -1.4201007817371583 | 9.92869171622554 | Bell pepper (Capsicum annuum, mild varieties) / Hot chili (Capsicum annuum, C. frutescens) / Paprika | | | Show Entry |
| Delphinidin | Not Available | PHUB001418 | 1418 | 303.049929114 | C15H11O7 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | JKHRCGUTYDNCLE-UHFFFAOYSA-O | | 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 303.245 | 7.08e-02 g/l | 2.07 | -3.68 | InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1 | OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1 | -5.8714417625155875 | 5.982811040304167 | Blackcurrant / Blueberry / Grapes / Pomegranate / Red raspberry / Red wine | Delphinidin glucuronide / Delphinidin | | Show Entry |
| Petunidin | Not Available | PHUB001419 | 1419 | 317.065579179 | C16H13O7 | Polyphenols | Flavonoids | Anthocyanins | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | AFOLOMGWVXKIQL-UHFFFAOYSA-O | | 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium | 317.272 | 4.16e-02 g/l | 2.43 | -3.93 | InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1 | COC1=CC(=CC(O)=C1O)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2 | -4.912946742864687 | 5.993087935324707 | Blueberry / Grapes / Red wine | Petunidin glucuronide / Petunidin | | Show Entry |
| Malvidin-3-O-glucoside | Not Available | PHUB001420 | 1420 | 493.134052665 | C23H25O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium(1+); 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl β-D-glucopyranoside; enin; Malvidin 3-glucoside; malvidin 3-O-β-D-glucoside | | PXUQTDZNOHRWLI-OXUVVOBNSA-O | 7228-78-6 | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 493.44 | 3.70e-01 g/l | 1.30 | -3.16 | InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1 | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.9810923799280262 | 6.3829279988198975 | Blueberry / Grapes / Red raspberry / Red wine / White wine | Syringic acid-4-O-glucuronide / Syringic acid / Malvidin / Malvidin 3-O-glucoside / Malvidin-3-O-glucoside | | Show Entry |
| Mangiferin | Not Available | PHUB001421 | 1421 | 422.0849114 | C19H18O11 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | (1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol; Alpizarin; Aphloiol; Chinomin; Hedysarid | | AEDDIBAIWPIIBD-ZJKJAXBQSA-N | 4773-96-0 | 1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one | 422.342 | 5.02e+00 g/l | -0.09 | -1.92 | InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1 | [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O | -2.979192626943851 | 6.9773522258090885 | Mango | | | Show Entry |
| Isomangiferin | Not Available | PHUB001422 | 1422 | 422.0849114 | C19H18O11 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 4-Glucosyl-1,3,6,7-tetrahydroxyxanthone; 4-β-D-Glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one | | CDYBOKJASDEORM-HBVDJMOISA-N | 24699-16-9 | 1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one | 422.342 | 5.06e+00 g/l | -0.13 | -1.92 | InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1cc(O)c(O)cc1c2=O | -2.9791926292654223 | 7.002617793909583 | Mango | | | Show Entry |
| Homomangiferin | Not Available | PHUB001423 | 1423 | 436.100561464 | C20H20O11 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | HDPSXKXQSOVYLL-DTINPEIOSA-N | | 1,6,7-trihydroxy-3-methoxy-2-[(3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one | 436.369 | 2.98e+00 g/l | 0.01 | -2.16 | InChI=1S/C20H20O11/c1-29-10-4-11-13(15(24)6-2-7(22)8(23)3-9(6)30-11)17(26)14(10)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12?,16-,18+,19-,20?/m1/s1 | COC1=CC2=C(C(O)=C1C1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1=C(O2)C=C(O)C(O)=C1 | -2.9791926276948697 | 7.387917961428147 | Mango | | | Show Entry |
| m-Trigallic acid | Not Available | PHUB001424 | 1424 | 474.043440511 | C21H14O13 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | QUXNYZHQBWMPNX-UHFFFAOYSA-N | | 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoic acid | 474.33 | 6.52e-02 g/l | 2.76 | -3.86 | InChI=1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30) | OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)=C1 | -4.77149178099476 | 3.9120334673285067 | | | | Show Entry |
| Glucogallin | Not Available | PHUB001425 | 1425 | 332.074346715 | C13H16O10 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 1-O-galloyl-β-D-glucose | | GDVRUDXLQBVIKP-HQHREHCSSA-N | | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoate | 332.261 | 2.21e+01 g/l | -1.27 | -1.18 | InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 | OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.9810938238798306 | 8.08270189454248 | | | | Show Entry |
| Myricetin 3-O-glucuronide | Not Available | PHUB001426 | 1426 | 494.06965526 | C21H18O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | MBWOCQLTCWTIJE-ZUGPOPFOSA-N | | (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 494.361 | 2.80e+00 g/l | 1.38 | -2.25 | InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]([C@H]1O)C(O)=O | -3.95502242296202 | 2.591004965037832 | | Myricetin | | Show Entry |
| Myricetin 5-O-glucuronide | Not Available | PHUB001427 | 1427 | 494.06965526 | C21H18O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | XGWJLEVLXQJUCL-JENRNSKYSA-N | | (2S,3S,4S,5R,6S)-6-{[3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 494.361 | 2.38e+00 g/l | 1.11 | -2.32 | InChI=1S/C21H18O14/c22-6-3-9-11(10(4-6)34-21-17(30)14(27)16(29)19(35-21)20(31)32)13(26)15(28)18(33-9)5-1-7(23)12(25)8(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=CC(O)=C2)O[C@@H]([C@H]1O)C(O)=O | -3.95484698279467 | 2.6660709001936493 | | Myricetin | | Show Entry |
| Myricetin 7-O-glucuronide | Not Available | PHUB001428 | 1428 | 494.06965526 | C21H18O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | VNDJCGMKSHKEIZ-JENRNSKYSA-N | | (2S,3S,4S,5R,6S)-6-{[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 494.361 | 2.19e+00 g/l | 1.07 | -2.35 | InChI=1S/C21H18O14/c22-7-3-6(33-21-17(30)14(27)16(29)19(35-21)20(31)32)4-10-11(7)13(26)15(28)18(34-10)5-1-8(23)12(25)9(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=C2)O[C@@H]([C@H]1O)C(O)=O | -3.9548274303482915 | 2.720205441375463 | | Myricetin | | Show Entry |
| Sinapic acid O-glucuronide | Not Available | PHUB001430 | 1430 | 400.100561464 | C17H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | YAIVMBWMHPRYKU-VKAIBYOUSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid | 400.336 | 3.41e+00 g/l | -0.01 | -2.07 | InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1 | COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O | -3.6869063364521284 | 3.1420615446523024 | | Sinapic acid | | Show Entry |
| Sinapic acid-O-sulfate | 3',5'-Dimethoxy-cinnamic acid-4'-sulfate | PHUB001431 | 1431 | 304.02528852 | C11H12O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | LAHUBJBDDCZJTK-ONEGZZNKSA-N | | sulfo (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | 304.27 | 2.93e-01 g/l | 0.18 | -3.02 | InChI=1S/C11H12O8S/c1-17-8-5-7(6-9(18-2)11(8)13)3-4-10(12)19-20(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/b4-3+ | COC1=CC(\C=C\C(=O)OS(O)(=O)=O)=CC(OC)=C1O | -4.607270779053683 | -2.4900309265113285 | | Sinapic acid / Ferulic acid / Oat (Poly)phenols / Red grape pomace (Poly)phenols | | Show Entry |
| Isoferulic acid-3'-O-glucuronide | 4’-methoxycinnamic acid-3'-glucuronide | PHUB001432 | 1432 | 370.08999678 | C16H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 4-methoxycinnamic acid-3-glucuronide; isoferulic acid-3-glucuronide; isoferulic acid-3'-glucuronide | | SHJZLGVIOYFHCB-MBAOVNHDSA-N | 1065272-10-7 | (2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 370.31 | 4.18e+00 g/l | -0.23 | -1.95 | InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 | COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(\C=C\C(O)=O)C=C1 | -3.686827977923865 | 2.963519929853911 | | Coffee hydroxycinnamates / Caffeic acid / Orange flavanones / Hazelnut Flavan-3-ols / Cranberry (Poly)phenols / Coffee Chlorogenic acids / Red Raspberries Anthocyanins / Rosemary tea (poly)phenols / Globe artichoke (Poly)phenols / Yerba mate Chlorogenic acids / Grape (Poly)phenols / Orange (Poly)phenols / Oat (Poly)phenols | | Show Entry |
| Dihydroisoferulic acid | 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid | PHUB001433 | 1433 | 196.073558866 | C10H12O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3-hydroxy-4-methoxyphenyl)dihydrocinnamic acid; 3-(3-hydroxy-4-methoxyphenyl)propanoic acid; 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid; 3-(3′-hydroxy-4′-methoxyphenyl)propionic acid | | ZVIJTQFTLXXGJA-UHFFFAOYSA-N | 1135-15-5 | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid | 196.202 | 1.33e+00 g/l | 1.04 | -2.17 | InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) | COC1=C(O)C=C(CCC(O)=O)C=C1 | -4.890869696049996 | 3.952397858159392 | | Coffee hydroxycinnamates / Hesperetin / Orange flavanones / Caffeic acid / Hesperidin / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| Dihydroisoferulic acid-3'-glucuronide | 3-(4'-methoxyphenyl)propanoic acid-3'-glucuronide | PHUB001434 | 1434 | 372.105646844 | C16H20O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(4-methoxyphenyl)propanoic acid-3-glucuronide; 3-(4-methoxyphenyl)propionic acid-3-glucuronide; 3-(4'-Methoxyphenyl)propionic acid-3'-O-glucuronide; Dihydroisoferulic acid-3'-glucuronide; Dihydroisoferulic acid-3'-O-glucuronide | | SYLIYWIQUHQCPY-UHFFFAOYSA-N | 1187945-72-7 | | 372.326 | | | | InChI=1S/C16H20O9/c1-7-2-3-8(4-5-10(17)18)6-9(7)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-3,6,11-14,16,19-21H,4-5H2,1H3,(H,17,18)(H,22,23) | COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(CCC(O)=O)C=C1 | | | | Coffee hydroxycinnamates / Hesperetin / Caffeic acid / Orange flavanones / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| Dihydroferulic acid-4'-O-glucuronide | 3-(3'-methoxyphenyl)propanoic acid-4'-glucuronide | PHUB001435 | 1435 | 372.105646844 | C16H20O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3-methoxyphenyl)propionic acid-4-glucuronide; 3-(3-Methoxyphenyl)propionic acid-4-O-glucuronide; dihydroferulic acid-4-glucuronide; Dihydroferulic acid-4-O-glucuronide | | KYERCTIKYSSKPA-JHZZJYKESA-N | 86321-28-0 | (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 372.326 | 4.96e+00 g/l | -0.24 | -1.88 | InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 | COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(CCC(O)=O)=C1 | -3.6868279760573377 | 3.045350255368854 | | Coffee hydroxycinnamates / Caffeic acid / Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Ferulic acid | | Show Entry |
| Dihydroferulic acid-4'-sulfate | 3-(3'-methoxyphenyl)propanoic acid-4'-sulfate | PHUB001436 | 1436 | 276.0303739 | C10H12O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3-methoxyphenyl)propanoic acid-4-sulfate; 3-(3-Methoxyphenyl)propionic acid-4-sulfate; 3-(3'-methoxyphenyl)propionic acid-4'-sulfate; Dihydroferulic acid-4-O-sulfate; dihydroferulic acid-4-sulfate | | UMCDODPBPQMWQP-UHFFFAOYSA-N | 86321-33-7 | 3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid | 276.26 | 5.81e-01 g/l | -0.55 | -2.68 | InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) | COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 | -4.918530632378048 | -2.181845359710304 | | Coffee hydroxycinnamates / Caffeic acid / Orange flavanones / Black tea Flavan-3-ols / Ferulic acid / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| 4-Methylumbelliferone glucuronide | Not Available | PHUB001438 | 1438 | 352.079432095 | C16H16O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Coumarins & Furanocoumarins metabolites | Not Available | | | ARQXEQLMMNGFDU-JHZZJYKESA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-ylidene)oxy]oxane-2-carboxylic acid | 352.295 | 5.79e+00 g/l | -0.22 | -1.78 | InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 | [H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.686826769727952 | 2.9729717846538066 | | | | Show Entry |
| 4-Methylumbelliferone sulfate | Not Available | PHUB001439 | 1439 | 256.004159152 | C10H8O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Coumarins & Furanocoumarins metabolites | Not Available | | | FUYLLJCBCKRIAL-UHFFFAOYSA-N | | (4-methyl-2-oxochromen-7-yl)oxidanesulfonic acid | 256.23 | 3.42e-01 g/l | -0.23 | -2.87 | InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14) | CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2 | -6.950925780746796 | -2.3172372512717563 | | | | Show Entry |
| Homovanillyl alcohol | Not Available | PHUB001440 | 1440 | 168.078644246 | C9H12O3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | (4-Hydroxy-3-methoxyphenyl)ethanol | | XHUBSJRBOQIZNI-UHFFFAOYSA-N | 2380-78-1 | 4-(2-hydroxyethyl)-2-methoxyphenol | 168.192 | 1.16e+01 g/l | 0.95 | -1.16 | InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3 | COC1=C(O)C=CC(CCO)=C1 | -2.410389186578838 | 10.185383789635116 | Olive oil / Olive, green | Homovanillyl alcohol-4′-O-β-glucuronide | | Show Entry |
| Syringic acid-4-O-glucuronide | 3,5-Dimethoxy-hydroxybenzoic acid-4-glucuronide | PHUB001443 | 1443 | 374.0849114 | C15H18O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | WOGNQDHJFYPQMD-YGMDGNCASA-N | | (2S,3S,4S,5R,6S)-6-[(4-carboxy-2,6-dimethoxyphenylidene)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 374.298 | 8.39e+00 g/l | -0.63 | -1.65 | InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1 | [H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.686829199484389 | 2.858659877208506 | | Malvidin-3-O-glucoside / Green tea Flavan-3-ols | | Show Entry |
| Dihydrocapsaicin | Not Available | PHUB001445 | 1445 | 307.214743798 | C18H29NO3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | XJQPQKLURWNAAH-UHFFFAOYSA-N | | N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide | 307.434 | 1.44e-02 g/l | 4.56 | -4.33 | InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) | COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 | -1.419850315871417 | 9.928691783033129 | Bell pepper (Capsicum annuum, mild varieties) / Hot chili (Capsicum annuum, C. frutescens) | | | Show Entry |
| Homocapsaicin | Not Available | PHUB001446 | 1446 | 319.214743798 | C19H29NO3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | JKIHLSTUOQHAFF-VQHVLOKHSA-N | | (7E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide | 319.445 | 4.47e-03 g/l | 4.43 | -4.85 | InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+ | COC1=CC(CNC(=O)CCCCC\C=C\C(C)C)=CC=C1O | -1.4198544169404401 | 9.928691031979335 | Hot chili (Capsicum annuum, C. frutescens) | | | Show Entry |
| Coffee hydroxycinnamates | Not Available | PHUB001447 | 1447 | | | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Isoferulic acid-3'-O-glucuronide / Dihydroisoferulic acid / Dihydroisoferulic acid-3'-glucuronide / Dihydroferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-sulfate / Dihydroferulic acid / Ferulic acid-4'-sulfate / Dihydrocaffeic acid-3'-O-glucuronide / Isoferulic acid-3'-sulfate / Dihydrocaffeic acid-3-sulfate / Caffeic acid 3'-sulfate / caffeic acid-4-O-sulfate | | Show Entry |
| Amygdalin | Not Available | PHUB001449 | 1449 | 457.158410693 | C20H27NO11 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | Amygdaloside; Glucoprunasin; Mandelonitrile gentiobioside | | XUCIJNAGGSZNQT-SWRVSKMJSA-N | | 2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetonitrile | 457.432 | 3.53e+01 g/l | -1.29 | -1.11 | InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 | [H]C(O[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)(C#N)C1=CC=CC=C1 | -2.981083422322401 | 11.908818353210288 | Almond / apple seeds / Apricot kernel / Cherry pit / Peach pit / Plum kernel | | | Show Entry |
| Linamarin | Not Available | PHUB001450 | 1450 | 247.105587271 | C10H17NO6 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | Manihotoxin; Phaseolunatin | | QLTCHMYAEJEXBT-ZEBDFXRSSA-N | 554-35-8 | 2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanenitrile | 247.247 | 6.68e+01 g/l | -1.15 | -0.57 | InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 | [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(C)(C)C#N)[C@]1([H])O | -2.9810842497378927 | 12.208435937637256 | Cassava / Flaxseed / linseed | | | Show Entry |
| Hesperalin | Not Available | PHUB001451 | 1451 | 268.154334613 | C14H22NO4 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | IXSHJXHXZYUCPK-UHFFFAOYSA-N | | [2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium | 268.332 | 8.03e-03 g/l | -1.53 | -4.58 | InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1 | COC1=C(OC)C=C(C=C1)C(=O)OCC[N+](C)(C)C | -4.605333082800418 | | Rapeseed | | | Show Entry |
| 4-Hydroxybenzoylcholine | Not Available | PHUB001452 | 1452 | 224.128119864 | C12H18NO3 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | BAPAICNRGIBFJT-UHFFFAOYSA-O | | {2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium | 224.279 | 5.75e-02 g/l | -2.16 | -3.66 | InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 | C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1 | -5.019206321989268 | 4.477770935659156 | Rapeseed | | | Show Entry |
| Malvidin | Not Available | PHUB001455 | 1455 | 331.081229243 | C17H15O7 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | KZMACGJDUUWFCH-UHFFFAOYSA-O | | 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium | 331.299 | 2.30e-02 g/l | 2.58 | -4.20 | InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1 | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O | -4.612156909893124 | 5.988279410536375 | | Malvidin glucuronide / Malvidin | | Show Entry |
| Phloretin 2'-xyloglucoside | Phloretin 2′-xyloglucoside | PHUB001456 | 1456 | 568.17920571 | C26H32O14 | Polyphenols | Flavonoids | Dihydrochalcones | Not Available | Not Available | Not Available | Phloretin 2′-O-xyloglucoside; Phloretin-2'-xylosyl-glucoside; Phloretin-2′-(2′′-xylosyl)glucoside; Phloretin-2′-O-(2′′-O-xylosyl)glucoside | | ZPVXZDCYCDBKAJ-NCMRLHFPSA-N | | 1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one | 568.528 | 2.78e+00 g/l | -0.29 | -2.31 | InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O | -2.9811434922894904 | 7.869740079285222 | Apple / Apple cider / Apple juice | | | Show Entry |
| beta-Ionone | Not Available | PHUB001457 | 1457 | 192.151415264 | C13H20O | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | β-ionone | | PSQYTAPXSHCGMF-BQYQJAHWSA-N | 79-77-6 | (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one | 192.302 | 1.04e-01 g/l | 4.11 | -3.27 | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ | CC(=O)\C=C\C1=C(C)CCCC1(C)C | -4.6863708112434415 | 19.705359453281254 | Apricot | | | Show Entry |
| Prunasin | Not Available | PHUB001458 | 1458 | 295.105587271 | C14H17NO6 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | (R)-mandelonitrile beta-D-glucopyranoside; prulaurasin | | ZKSZEJFBGODIJW-MXNNCRBYSA-N | 138-53-4 | 2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile | 295.291 | 2.82e+01 g/l | -0.56 | -1.02 | InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1 | OC[C@H]1O[C@@H](OC(C#N)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.981084265018608 | 12.207108673947591 | Apricot kernel / Cherry pit | | | Show Entry |
| delta-5,24-Stigmastadienol | Not Available | PHUB001459 | 1459 | 412.370516166 | C29H48O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | | | YYLFLRIUDMIWTD-JUTJDYIZSA-N | | (7S,9aR,11aR)-1-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 412.702 | 2.65e-04 g/l | 6.86 | -6.19 | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 | CCC(CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)=C(C)C | -1.397243770292629 | 18.20428950550382 | Apricot | | | Show Entry |
| Linustatin | Not Available | PHUB001460 | 1460 | 409.158410693 | C16H27NO11 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | Linamarin gentiobioside | | FERSMFQBWVBKQK-CXTTVELOSA-N | 72229-40-4 | 2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propanenitrile | 409.388 | 1.02e+02 g/l | -1.87 | -0.60 | InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1 | CC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N | -2.981083422322401 | 11.909485677702325 | Flaxseed / linseed | | | Show Entry |
| Lotaustralin | Not Available | PHUB001461 | 1461 | 261.121237336 | C11H19NO6 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | Butanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-, (R)- | | WEWBWVMTOYUPHH-UUFBCVLASA-N | 534-67-8 | (2S)-2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile | 261.274 | 6.23e+01 g/l | -0.88 | -0.62 | InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11+/m1/s1 | [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@@](C)(CC)C#N)[C@]1([H])O | -2.9810842510256697 | 12.208421962208213 | Cassava / Flaxseed / linseed | | | Show Entry |
| Neolinustatin | Not Available | PHUB001462 | 1462 | 423.174060758 | C17H29NO11 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | WOSYVGNDRYBQCQ-BARGLTKPSA-N | 72229-42-6 | (2R)-2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile | 423.415 | 7.59e+01 g/l | -1.63 | -0.75 | InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1 | CC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N | -2.981083422322401 | 11.909478656385419 | Flaxseed / linseed | | | Show Entry |
| 13-Hydroxylupanine | Not Available | PHUB001464 | 1464 | 264.183778021 | C15H24N2O2 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | 13-Hydroxylupinine | | JVYKIBAJVKEZSQ-RKQHYHRCSA-N | 15358-48-2 | (1R,2R,9R,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one | 264.369 | 9.52e+00 g/l | 0.96 | -1.44 | InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1 | O[C@H]1CCN2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C1 | 9.234808806424702 | 15.16945581161129 | White lupin beans | | | Show Entry |
| lupanine | Not Available | PHUB001465 | 1465 | 248.188863401 | C15H24N2O | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | 2-oxosparteine | | JYIJIIVLEOETIQ-XDQVBPFNSA-N | 550-90-3 | (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one | 248.37 | 6.09e+00 g/l | 2.34 | -1.61 | InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 | O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3 | 9.75154362875031 | | White lupin beans | | | Show Entry |
| lupinine | Not Available | PHUB001467 | 1467 | 169.146664236 | C10H19NO | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | | | HDVAWXXJVMJBAR-VHSXEESVSA-N | 486-70-4 | [(1R,9aR)-octahydro-1H-quinolizin-1-yl]methanol | 169.268 | 5.32e+01 g/l | 1.54 | -0.50 | InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 | [H][C@]12CCCCN1CCC[C@H]2CO | 9.878752660500751 | 15.422513757737132 | White lupin beans | | | Show Entry |
| Multiflorine | Not Available | PHUB001468 | 1468 | 246.173213336 | C15H22N2O | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | | | HQSKZPOVBDNEGN-CXTZMWEQSA-N | 529-80-6 | (1R,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one | 246.354 | 4.87e+00 g/l | 1.21 | -1.70 | InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11?,12?,14-,15+/m0/s1 | [H][C@@]12CCCCN1C[C@H]1C[C@H]2CN2C=CC(=O)C[C@]12[H] | 9.778515853877115 | 19.42117569488191 | White lupin beans | | | Show Entry |
| Sparteine | Not Available | PHUB001469 | 1469 | 234.209598845 | C15H26N2 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | lupinidine | | SLRCCWJSBJZJBV-ZQDZILKHSA-N | 90-39-1 | (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane | 234.387 | 9.31e-01 g/l | 2.98 | -2.40 | InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 | [H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2 | 9.16023077227616 | | White lupin beans | | | Show Entry |
| Alanine-betaxanthin | Not Available | PHUB001470 | 1470 | 282.085186179 | C12H14N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | XZPOAQOHKACLJQ-XUJQLLKGSA-N | | (2S,4E)-4-[(2Z)-2-[(1-carboxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 282.252 | 4.19e-01 g/l | 0.79 | -2.83 | InChI=1S/C12H14N2O6/c1-6(10(15)16)13-3-2-7-4-8(11(17)18)14-9(5-7)12(19)20/h2-4,6,9,14H,5H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b7-2-,13-3-/t6?,9-/m0/s1 | CC(\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O | 8.753063959214865 | 1.6267077665329754 | Swiss chard | | | Show Entry |
| Proline-isobetaxanthin | Not Available | PHUB001471 | 1471 | 308.100836243 | C14H16N2O6 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Isoindicaxanthin | | RJIIQBYZGJSODH-MNOVXSKESA-N | | (1Z,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium-2-carboxylate | 308.29 | 2.06e-01 g/l | -1.02 | -3.24 | InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11+/m1/s1 | OC(=O)[C@H]1C\C(=C/C=[N+]2/CCC[C@H]2C([O-])=O)C=C(N1)C(O)=O | 1.26762195740052 | 3.0557610656876015 | | | | Show Entry |
| Dopa-betaxanthin | Not Available | PHUB001472 | 1472 | 390.106315548 | C18H18N2O8 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | Dopaxanthin | | YSNPSKZBOQYUHH-CUZZQJLESA-N | 71199-31-0 | (2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 390.348 | 1.07e-01 g/l | 1.99 | -3.56 | InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11?,13-/m0/s1 | OC(=O)C(CC1=CC(O)=C(O)C=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O | 8.224506218994717 | 1.4885372640174597 | | | | Show Entry |
| Serine-betaxanthin | Not Available | PHUB001473 | 1473 | 298.080100799 | C12H14N2O7 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | FPSPMXPRFYBHKR-RWQNULSYSA-N | | (4E)-4-[(2Z)-2-[(1-carboxy-2-hydroxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid | 298.251 | 5.71e-01 g/l | -0.20 | -2.72 | InChI=1S/C12H14N2O7/c15-5-9(12(20)21)13-2-1-6-3-7(10(16)17)14-8(4-6)11(18)19/h1-3,8-9,14-15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)/b6-1-,13-2- | OCC(\N=C/C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O | 7.763436206816465 | 1.5129385509061846 | | | | Show Entry |
| 2-Pentanone | Not Available | PHUB001474 | 1474 | 86.073164942 | C5H10O | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | 2-pentanone; Methyl propyl ketone; Pentan-2-one | | XNLICIUVMPYHGG-UHFFFAOYSA-N | | pentan-2-one | 86.134 | 2.95e+01 g/l | 0.87 | -0.47 | InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 | CCCC(C)=O | -7.270641705420188 | 19.646713873667363 | Banana | | | Show Entry |
| 5-Hydroxyindole acetic acid | Not Available | PHUB001475 | 1475 | 191.058243154 | C10H9NO3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amine metabolites | Not Available | 5-HIAA; 5-Hydroxyindole-3-acetic acid; 5-hydroxyindoleacetic acid | | DUUGKQCEGZLZNO-UHFFFAOYSA-N | | 2-(5-hydroxy-1H-indol-3-yl)acetic acid | 191.186 | 1.80e+00 g/l | 1.28 | -2.03 | InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) | OC(=O)CC1=CNC2=C1C=C(O)C=C2 | -5.508018305769369 | 4.215990424188327 | | Serotonin | | Show Entry |
| Gomphrenin III | Not Available | PHUB001476 | 1476 | 726.190833023 | C34H34N2O16 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | betanidin 6-O-(6′-O-E-feruloyl)-beta-glucoside | | PZVSGHKONASTEC-WPUGSIMNSA-N | | (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 726.644 | 5.23e-02 g/l | 1.48 | -4.17 | InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1 | COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(C[C@@H](C([O-])=O)\[N+]4=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O | -3.6789670415821223 | 2.4022619999785526 | | | | Show Entry |
| Gomphrenin II | Not Available | PHUB001477 | 1477 | 696.180268338 | C33H32N2O15 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | betanidin 6-O-(6'-O-4-coumaroyl)-beta-glucoside | | DZZRFXSVXQHJLV-DOHUEXTKSA-N | 143022-02-0 | (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 696.618 | 5.15e-02 g/l | 1.30 | -4.16 | InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)/t20-,22-,25+,27+,28-,29+,33+/m0/s1 | O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(O)C=C3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)C3=C2)[C@@H]1O | -3.6789670415821223 | 1.5489573049809597 | | | | Show Entry |
| Isogomphrenin II | Not Available | PHUB001478 | 1478 | 696.180268338 | C33H32N2O15 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | isobetanidin 6-O-(6'-O-4-coumaroyl)-beta-glucoside | | DZZRFXSVXQHJLV-IVBBOESRSA-N | 143062-65-1 | (1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 696.618 | 5.15e-02 g/l | 1.30 | -4.16 | InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)/t20-,22+,25-,27-,28+,29-,33-/m1/s1 | O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(O)C=C3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@@H](NC(=C4)C(O)=O)C(O)=O)C3=C2)[C@@H]1O | -3.6789670415821223 | 1.5489573049809597 | | | | Show Entry |
| Isogomphrenin III | Not Available | PHUB001479 | 1479 | 726.190833023 | C34H34N2O16 | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | PZVSGHKONASTEC-IZRHHKDJSA-N | | (1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate | 726.644 | 5.23e-02 g/l | 1.48 | -4.17 | InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21+,26-,28-,29+,30-,34-/m1/s1 | COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(C[C@@H](C([O-])=O)\[N+]4=C/C=C4\C[C@@H](NC(=C4)C(O)=O)C(O)=O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O | -3.6789670415821223 | 2.4022619999785526 | | | | Show Entry |
| Adenine | Not Available | PHUB001480 | 1480 | 135.054495181 | C5H5N5 | N-containing compounds | Miscellaneous N-containing compounds | Purines and pyrimidines | Not Available | Not Available | Not Available | 2-aminopurine; 6-Aminopurine; Angustmycin B; Vitamin B4 | | GFFGJBXGBJISGV-UHFFFAOYSA-N | 73-24-5 | 7H-purin-6-amine | 135.13 | 1.15e+01 g/l | -0.38 | -1.07 | InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) | NC1=C2NC=NC2=NC=N1 | 3.6642393509726103 | 10.293436398909257 | Tea leaf | | | Show Entry |
| resveratrol-3-O-glucuronide | Not Available | PHUB001481 | 1481 | 404.110732224 | C20H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-car; trans-resveratrol-3-O-β-D-glucuronide | | QWSAYEBSTMCFKY-OWOJBTEDSA-N | | 3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid | 404.371 | 8.29e-01 g/l | 1.31 | -2.69 | InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+ | [H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C1=CC=C(O)C=C1 | -3.6868267715644625 | 3.135361544264777 | | Piceid (trans-) | | Show Entry |
| trans-resveratrol-5-O-glucuronide | Not Available | PHUB001482 | 1482 | 404.110732224 | C20H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | resveratrol-5-O-glucuronide | | IUVMHVVQINFMDH-OWOJBTEDSA-N | | 3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid | 404.371 | | | | InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-18-16(24)15(23)17(19(25)26)29-20(18)27/h1-9,15-18,20-24,27H,(H,25,26)/b2-1+ | OC1C(OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)OC(C(O)C1O)C(O)=O | -3.6868267715644625 | 3.135361544264777 | | Resveratrol (trans-) / Piceid (trans-) | | Show Entry |
| trans-Resveratrol-4'-O-glucuronide | Not Available | PHUB001483 | 1483 | 404.110732224 | C20H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | Resveratrol-4′-O-glucuronide | | CDEBVTGYVFHDMA-OWOJBTEDSA-N | | 6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 404.371 | 7.31e-01 g/l | 1.44 | -2.74 | InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+ | [H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1 | -3.6868267613833194 | 3.2601831178039555 | | Resveratrol (trans-) / Piceid (trans-) | | Show Entry |
| resveratrol-4′-O-sulfate | Not Available | PHUB001484 | 1484 | 308.03545928 | C14H12O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | Resveratrol 4'-sulfate; Resveratrol 4'-sulfuric acid; Resveratrol 4'-sulphate; Resveratrol 4'-sulphuric acid; trans-Resveratrol 4'-sulfuric acid; trans-Resveratrol 4'-sulphate; trans-Resveratrol 4'-sulphuric acid; trans-Resveratrol-4′-sulfate | | KOTTWDFKZULRPN-OWOJBTEDSA-N | | {4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid | 308.3 | 1.34e-01 g/l | 0.65 | -3.36 | InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+ | OC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1 | -6.178025730951873 | -2.1090043031520613 | | Resveratrol (trans-) | | Show Entry |
| resveratrol sulfoglucuronide | Not Available | PHUB001485 | 1485 | 484.068 | C20H20O12S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | | | | | | | | | | Resveratrol (trans-) | | Show Entry |
| trans-Resveratrol-3,5-disulfate | Not Available | PHUB001486 | 1486 | 387.992274314 | C14H12O9S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | AUJFEUYHBMJMOQ-OWOJBTEDSA-N | | {3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid | 388.36 | 7.62e-02 g/l | -0.84 | -3.71 | InChI=1S/C14H12O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+ | OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1 | -6.450100899206635 | -2.740966089508562 | | Resveratrol (trans-) / Piceid (trans-) | | Show Entry |
| trans-Resveratrol-3,4′-disulfate | Not Available | PHUB001487 | 1487 | 387.992274314 | C14H12O9S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | DHYDAGFKCXRMSL-OWOJBTEDSA-N | | {3-hydroxy-5-[(1E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid | 388.36 | 6.74e-02 g/l | -0.87 | -3.76 | InChI=1S/C14H12O9S2/c15-12-7-11(8-14(9-12)23-25(19,20)21)2-1-10-3-5-13(6-4-10)22-24(16,17)18/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+ | OC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=C1 | -6.542670022098983 | -2.493510525686878 | | Resveratrol (trans-) / Piceid (trans-) | | Show Entry |
| trans-Resveratrol-3,4′,5-trisulfate | Not Available | PHUB001488 | 1488 | 467.949089348 | C14H12O12S3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | PTXZZWAYVALFLP-OWOJBTEDSA-N | | [3-(sulfooxy)-5-[(1E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl]oxidanesulfonic acid | 468.42 | 1.00e-01 g/l | -1.44 | -3.67 | InChI=1S/C14H12O12S3/c15-27(16,17)24-12-5-3-10(4-6-12)1-2-11-7-13(25-28(18,19)20)9-14(8-11)26-29(21,22)23/h1-9H,(H,15,16,17)(H,18,19,20)(H,21,22,23)/b2-1+ | OS(=O)(=O)OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1 | | -2.9083648677775504 | | Resveratrol (trans-) | | Show Entry |
| Dihydro-resveratrol-trisulfate | Not Available | PHUB001489 | 1489 | 469.965 | C14H14O12S3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 470.449 | | | | | | | | | Resveratrol (trans-) | | Show Entry |
| Resveratrol ribosyl sulfate | Not Available | PHUB001490 | 1490 | 440.078 | C19H20O10S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 440.421 | | | | | | | | | Resveratrol (trans-) | | Show Entry |
| Dihydro-resveratrol-3,5-diglucuronide | Not Available | PHUB001491 | 1491 | 582.158470266 | C26H30O15 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | Dihydro-resveratrol-diglucuronide | | OEXWEIIGDTVNEE-UHFFFAOYSA-N | | | 582.511 | | | | InChI=1S/C26H30O15/c27-12-5-3-10(4-6-12)1-2-11-7-13(38-25-19(32)15(28)17(30)21(40-25)23(34)35)9-14(8-11)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h3-9,15-22,25-33H,1-2H2,(H,34,35)(H,36,37) | OC1C(O)C(OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(CCC3=CC=C(O)C=C3)=C2)OC(C1O)C(O)=O | | | | Resveratrol (trans-) | | Show Entry |
| Dihydro-resveratrol-sulfoglucuronide | Not Available | PHUB001492 | 1492 | 486.083 | C20H22O12S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 486.447 | | | | | | | | | Resveratrol (trans-) | | Show Entry |
| 5-methoxyresveratrol-3-O-β-glucoside | Not Available | PHUB001493 | 1493 | 404.147117733 | C21H24O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | QWNSYPOHQWFMNS-NSCUHMNNSA-N | | 2-(hydroxymethyl)-6-{3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxane-3,4,5-triol | 404.415 | 5.75e-01 g/l | 1.12 | -2.85 | InChI=1S/C21H24O8/c1-27-15-8-13(3-2-12-4-6-14(23)7-5-12)9-16(10-15)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+ | COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(\C=C\C2=CC=C(O)C=C2)=C1 | -2.9810923437305696 | 8.99586449070645 | | Resveratrol (trans-) | | Show Entry |
| 5-methoxyresveratrol-3-O-sulfate | Not Available | PHUB001494 | 1494 | 322.051109345 | C15H14O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | SHICKYNMWBEYKG-NSCUHMNNSA-N | | {3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenyl}oxidanesulfonic acid | 322.33 | 4.81e-02 g/l | 0.84 | -3.83 | InChI=1S/C15H14O6S/c1-20-14-8-12(9-15(10-14)21-22(17,18)19)3-2-11-4-6-13(16)7-5-11/h2-10,16H,1H3,(H,17,18,19)/b3-2+ | COC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(O)C=C2)=C1 | -4.842754325418346 | -2.0396860971153354 | | Resveratrol (trans-) | | Show Entry |
| Dihydro-resveratrol-disulfate | Not Available | PHUB001495 | 1495 | 390.007924379 | C14H14O9S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | KSFBJARIUJOGSM-UHFFFAOYSA-N | | {3-[2-(4-hydroxyphenyl)ethyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid | 390.38 | 1.27e-01 g/l | -0.94 | -3.49 | InChI=1S/C14H14O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h3-9,15H,1-2H2,(H,16,17,18)(H,19,20,21) | OC1=CC=C(CCC2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1 | -5.4426136042234035 | -2.6420274260154226 | | Resveratrol (trans-) | | Show Entry |
| Resveratrol-glucoside-phosphate-glycerol | Not Available | PHUB001496 | 1496 | 544.134577992 | C23H29O13P | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | HHGVITMJFMWHCT-MYCDQIJASA-N | | {[(2R,3S,4S,5R)-6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}(2,3-dihydroxypropoxy)phosphinic acid | 544.446 | 2.90e-01 g/l | -0.08 | -3.27 | InChI=1S/C23H29O13P/c24-10-17(27)11-33-37(31,32)34-12-19-20(28)21(29)22(30)23(36-19)35-18-5-3-13(4-6-18)1-2-14-7-15(25)9-16(26)8-14/h1-9,17,19-30H,10-12H2,(H,31,32)/b2-1+/t17?,19-,20-,21+,22-,23?/m1/s1 | [H]C(O)(CO)COP(O)(=O)OC[C@@]1([H])OC(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.9689647678483606 | 1.8908325638864545 | | Resveratrol (trans-) | | Show Entry |
| Piceid-glucuronide | Not Available | PHUB001497 | 1497 | 566.164 | C26H30O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 566.508 | | | | | | | | | Resveratrol (trans-) / Piceid (trans-) | | Show Entry |
| Piceid-sulfate | Not Available | PHUB001498 | 1498 | 470.088 | C20H22O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 470.447 | | | | | | | | | Resveratrol (trans-) / Piceid (trans-) | | Show Entry |
| resveratrol-glucoside-phosphate | Not Available | PHUB001499 | 1499 | 470.097798559 | C20H23O11P | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | UFIDQDVCQBXLSP-OWOJBTEDSA-N | | [(6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]phosphonic acid | 470.367 | 2.08e-01 g/l | 0.67 | -3.36 | InChI=1S/C20H23O11P/c21-13-7-12(8-14(22)9-13)2-1-11-3-5-15(6-4-11)30-20-19(25)18(24)17(23)16(31-20)10-29-32(26,27)28/h1-9,16-25H,10H2,(H2,26,27,28)/b2-1+ | OC1C(COP(O)(O)=O)OC(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O | -3.649383524208622 | 1.2228791192960966 | | Resveratrol (trans-) | | Show Entry |
| Lunularin | Lunularin | PHUB001500 | 1500 | 214.099379691 | C14H14O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | 3-(4-hydroxyphenethyl)phenol; 3,4'-dihydroxybibenzyl; 3,4'-dihydroxydihydrostilbene; 3,4'-ethylenebisphenol | | ILEYXPCRQKRNIJ-UHFFFAOYSA-N | 37116-80-6 | 4-[2-(3-hydroxyphenyl)ethyl]phenol | 214.264 | 9.67e-02 g/l | 3.05 | -3.35 | InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2 | OC1=CC=C(CCC2=CC=CC(O)=C2)C=C1 | -5.4426068395464995 | 9.881328640467686 | | Resveratrol (trans-) | | Show Entry |
| 3,4'-dihydroxy-trans-stilbene | 3,4'-dihydroxy-trans-stilbene | PHUB001501 | 1501 | 212.083729626 | C14H12O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | 3,4′-Dihydroxystilbene; stilbene-3,4'-diol | | UFGKEFGYNRJIGO-SNAWJCMRSA-N | 62574-04-3 | 4-[(1E)-2-(3-hydroxyphenyl)ethenyl]phenol | 212.248 | 4.07e-02 g/l | 3.28 | -3.72 | InChI=1S/C14H12O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10,15-16H/b5-4+ | OC1=CC=C(\C=C\C2=CC=CC(O)=C2)C=C1 | -6.450093868779732 | 8.655242168646843 | | Resveratrol (trans-) | | Show Entry |
| cis-Resveratrol-3-sulfate | Not Available | PHUB001502 | 1502 | 308.03545928 | C14H12O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | DULQFFCIVGYOFH-UPHRSURJSA-N | | {3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid | 308.3 | 1.44e-01 g/l | 0.65 | -3.33 | InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1- | OC1=CC=C(\C=C/C2=CC(OS(O)(=O)=O)=CC(O)=C2)C=C1 | -5.950100726141477 | -2.1264615041943813 | | Resveratrol (trans-) / Resveratrol (cis-) | | Show Entry |
| cis-Resveratrol-4'-sulfate | Not Available | PHUB001503 | 1503 | 308.03545928 | C14H12O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | KOTTWDFKZULRPN-UPHRSURJSA-N | | {4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid | 308.3 | 1.34e-01 g/l | 0.65 | -3.36 | InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1- | OC1=CC(\C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1 | -5.678025730951873 | -2.109004303146975 | | Resveratrol (trans-) / Resveratrol (cis-) | | Show Entry |
| cis-Resveratrol-3-O-glucuronide | Not Available | PHUB001504 | 1504 | 404.110732224 | C20H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | QWSAYEBSTMCFKY-UPHRSURJSA-N | | 3,4,5-trihydroxy-6-{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid | 404.371 | 8.29e-01 g/l | 1.31 | -2.69 | InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1- | OC1C(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)OC(C(O)C1O)C(O)=O | -3.6868267715644625 | 3.1353625575872637 | | Resveratrol (trans-) / Resveratrol (cis-) | | Show Entry |
| cis-Resveratrol-4'-O-glucuronide | Not Available | PHUB001505 | 1505 | 404.110732224 | C20H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | CDEBVTGYVFHDMA-UPHRSURJSA-N | | 6-{4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 404.371 | 7.31e-01 g/l | 1.44 | -2.74 | InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1- | OC1C(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)OC(C(O)C1O)C(O)=O | -3.6868267613833194 | 3.2601843077403645 | | Resveratrol (trans-) / Resveratrol (cis-) | | Show Entry |
| Resveratroloside | Not Available | PHUB001506 | 1506 | 390.131467668 | C20H22O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | (E)-Resveratroloside; 3,5,4'-Trihydroxystilbene-4'-glucoside; trans-Resveratrol-4'-O-glucoside; trans-Resveratrol-4'-O-β-D-glucopyranoside | | QKKOJXGCIVBTNF-OWOJBTEDSA-N | | | 390.388 | | | | InChI=1S/C20H22O8/c21-10-16-17(24)19(18(25)20(26)28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+ | OCC1OC(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O | | | | Resveratrol (trans-) | | Show Entry |
| Piceatannol-diglucuronide | Not Available | PHUB001508 | 1508 | 596.1377 | C26H28O16 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 596.4909 | | | | | | | | | Piceatannol | | Show Entry |
| Piceatannol-glucuronide | Not Available | PHUB001509 | 1509 | 420.1056 | C20H20O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 420.3668 | | | | | | | | | Piceatannol | | Show Entry |
| O-methyl piceatannol-monoglucuronide | Not Available | PHUB001511 | 1511 | 434.1213 | C21H22O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 434.3934 | | | | | | | | | Piceatannol | | Show Entry |
| O-methyl piceatannol-monosulfate | Not Available | PHUB001512 | 1512 | 338.046 | C15H14O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 338.3325 | | | | | | | | | Piceatannol | | Show Entry |
| piceatannol-disulfate | Not Available | PHUB001513 | 1513 | 403.9872 | C14H12O10S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 404.3691 | | | | | | | | | Piceatannol | | Show Entry |
| Pterostilbene-glucuronide | Not Available | PHUB001514 | 1514 | 432.142032353 | C22H24O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | QMAWHLGOYBNGRJ-ONEGZZNKSA-N | | 6-{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 432.425 | 2.30e-01 g/l | 1.93 | -3.27 | InChI=1S/C22H24O9/c1-28-15-9-13(10-16(11-15)29-2)4-3-12-5-7-14(8-6-12)30-22-19(25)17(23)18(24)20(31-22)21(26)27/h3-11,17-20,22-25H,1-2H3,(H,26,27)/b4-3+ | [H]\C(=C(\[H])C1=CC(OC)=CC(OC)=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1 | -3.6868267613833194 | 3.2601845979084745 | | Pterostilbene | | Show Entry |
| Pterostilbene sulfate | Not Available | PHUB001515 | 1515 | 336.066759409 | C16H16O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | FWVGGISSXZLGHW-ONEGZZNKSA-N | | {4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl}oxidanesulfonic acid | 336.36 | 1.04e-02 g/l | 0.94 | -4.51 | InChI=1S/C16H16O6S/c1-20-15-9-13(10-16(11-15)21-2)4-3-12-5-7-14(8-6-12)22-23(17,18)19/h3-11H,1-2H3,(H,17,18,19)/b4-3+ | [H]\C(=C(\[H])C1=CC(OC)=CC(OC)=C1)C1=CC=C(OS(O)(=O)=O)C=C1 | -4.539344739117273 | -2.113380330982079 | | Pterostilbene | | Show Entry |
| Mono-demethylated pterostilbene | Not Available | PHUB001516 | 1516 | 242.094294311 | C15H14O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | KUWZXOMQXYWKBS-NSCUHMNNSA-N | | 3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol | 242.274 | 2.41e-02 g/l | 3.08 | -4.00 | InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ | COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(O)=C1 | -4.838664480653452 | 8.635714115937514 | | Pterostilbene | | Show Entry |
| Mono-demethylated pterostilbene glucuronide | Not Available | PHUB001517 | 1517 | 418.126382288 | C21H22O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | HVYISRZGDXLKTJ-NSCUHMNNSA-N | | 3,4,5-trihydroxy-6-{4-[(1E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid | 418.398 | 4.92e-01 g/l | 1.59 | -2.93 | InChI=1S/C21H22O9/c1-28-15-9-12(8-13(22)10-15)3-2-11-4-6-14(7-5-11)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h2-10,16-19,21-25H,1H3,(H,26,27)/b3-2+ | COC1=CC(\C=C\C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=CC(O)=C1 | -3.6868267613833194 | 3.2601836965025504 | | Pterostilbene | | Show Entry |
| Mono-demethylated pterostilbene sulfate | Not Available | PHUB001518 | 1518 | 322.051109345 | C15H14O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | QNPCDOZHPUBGPT-NSCUHMNNSA-N | | {4-[(1E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl}oxidanesulfonic acid | 322.33 | 4.51e-02 g/l | 0.96 | -3.85 | InChI=1S/C15H14O6S/c1-20-15-9-12(8-13(16)10-15)3-2-11-4-6-14(7-5-11)21-22(17,18)19/h2-10,16H,1H3,(H,17,18,19)/b3-2+ | COC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1 | -4.839721704796165 | -2.111199454674298 | | Pterostilbene | | Show Entry |
| Mono-hydroxylated pterostilbene | Not Available | PHUB001519 | 1519 | 272.104858995 | C16H16O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | UQRBFXIUUDJHSN-ONEGZZNKSA-N | | 4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol | 272.3 | 2.15e-02 g/l | 3.04 | -4.10 | InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+ | COC1=CC(\C=C\C2=CC(O)=C(O)C=C2)=CC(OC)=C1 | -4.537862505178467 | 8.762700155139864 | | Pterostilbene | | Show Entry |
| Mono-hydroxylated pterostilbene glucuronide | Not Available | PHUB001520 | 1520 | 448.136946973 | C22H24O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | LPRSJGJBLFALLO-ONEGZZNKSA-N | | 6-{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 448.424 | 3.49e-01 g/l | 1.59 | -3.11 | InChI=1S/C22H24O10/c1-29-13-7-12(8-14(10-13)30-2)4-3-11-5-6-16(15(23)9-11)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h3-10,17-20,22-26H,1-2H3,(H,27,28)/b4-3+ | COC1=CC(\C=C\C2=CC(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=CC(OC)=C1 | -3.686827975281513 | 3.071607323395726 | | Pterostilbene | | Show Entry |
| Mono-hydroxylated pterostilbene sulfate | Not Available | PHUB001521 | 1521 | 352.061674029 | C16H16O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | ZFNUYNYEAPCTLK-ONEGZZNKSA-N | | {4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenyl}oxidanesulfonic acid | 352.36 | 4.05e-02 g/l | 1.08 | -3.94 | InChI=1S/C16H16O7S/c1-21-13-7-12(8-14(10-13)22-2)4-3-11-5-6-16(15(17)9-11)23-24(18,19)20/h3-10,17H,1-2H3,(H,18,19,20)/b4-3+ | COC1=CC(\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)=CC(OC)=C1 | -4.539950161987815 | -2.2678465680497806 | | Pterostilbene | | Show Entry |
| Mono-hydroxylated pterostilbene glucuronide sulfate | Not Available | PHUB001522 | 1522 | 528.0938 | C22H24O13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 528.4832 | | | | | | | | | Pterostilbene | | Show Entry |
| Pinostilbene | Not Available | PHUB001523 | 1523 | 242.094294311 | C15H14O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | 3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol; 3-methoxy-4',5-dihydroxy-trans-stilbene; 3-methoxyresveratrol; 3,4'-dihydroxy-5-methoxystilbene; Resveratrol monomethyl ether | | KUWZXOMQXYWKBS-NSCUHMNNSA-N | | 3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol | 242.274 | 2.41e-02 g/l | 3.08 | -4.00 | InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ | COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(O)=C1 | -4.838664480653452 | 8.635714115937514 | | Pterostilbene | | Show Entry |
| Hexanal | Not Available | PHUB001524 | 1524 | 100.088815006 | C6H12O | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | (e)-2-Hexanal; caproaldehyde; Hexaldehyde | | JARKCYVAAOWBJS-UHFFFAOYSA-N | | hexanal | 100.161 | 4.49e+00 g/l | 2.37 | -1.35 | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 | CCCCCC=O | -6.944305972130752 | 17.931132092538434 | Banana | | | Show Entry |
| Isoamyl acetate | Not Available | PHUB001525 | 1525 | 130.099379691 | C7H14O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | 3-Methyl-1-butyl acetate; Isopentyl acetate | | MLFHJEHSLIIPHL-UHFFFAOYSA-N | | 3-methylbutyl acetate | 130.187 | 2.06e+00 g/l | 2.36 | -1.80 | InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 | CC(C)CCOC(C)=O | -6.993831859009882 | | Banana | | | Show Entry |
| Isoamyl isobutyrate | Not Available | PHUB001526 | 1526 | 158.13067982 | C9H18O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | 3-Methylbutyl 2-methylpropanoate; Isoamyl 2-methylpropanoate; Isopentyl 2-methylpropanoate | | VFTGLSWXJMRZNB-UHFFFAOYSA-N | | 3-methylbutyl 2-methylpropanoate | 158.241 | 8.90e-01 g/l | 2.89 | -2.25 | InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3 | CC(C)CCOC(=O)C(C)C | -7.065525013374948 | | Banana | | | Show Entry |
| Butyl butyrate | Not Available | PHUB001527 | 1527 | 144.115029755 | C8H16O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | n-butyl butanoate | | XUPYJHCZDLZNFP-UHFFFAOYSA-N | | butyl butanoate | 144.214 | 1.36e+00 g/l | 2.82 | -2.02 | InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 | CCCCOC(=O)CCC | -7.032619365198107 | | Banana | | | Show Entry |
| Butyl acetate | Not Available | PHUB001528 | 1528 | 116.083729626 | C6H12O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | Butyl ethanoate | | DKPFZGUDAPQIHT-UHFFFAOYSA-N | | butyl acetate | 116.16 | 5.63e+00 g/l | 1.84 | -1.31 | InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 | CCCCOC(C)=O | -6.9938118593509175 | | Banana | | | Show Entry |
| trans-Resveratrol-2-C-β-D-/4'-O-β-D-diglucuronide | Not Available | PHUB001530 | 1530 | 580.142820202 | C26H28O15 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | WCAPHBGQINUWGZ-DAFODLJHSA-N | | | 580.495 | | | | InChI=1S/C26H28O15/c27-11-7-10(14(13(28)8-11)21-17(31)15(29)18(32)22(40-21)24(35)36)4-1-9-2-5-12(6-3-9)39-26-20(34)16(30)19(33)23(41-26)25(37)38/h1-8,15-23,26-34H,(H,35,36)(H,37,38)/b4-1+ | OC1C(OC2=CC=C(\C=C\C3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3)C=C2)OC(C(O)C1O)C(O)=O | | | | Piceid (trans-) | | Show Entry |
| trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide | Not Available | PHUB001531 | 1531 | 580.142820202 | C26H28O15 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | ZUHUOLQQDUSSHQ-DAFODLJHSA-N | | | 580.495 | | | | InChI=1S/C26H28O15/c27-11-5-2-9(3-6-11)1-4-10-7-12(39-26-20(34)16(30)19(33)23(41-26)25(37)38)8-13(28)14(10)21-17(31)15(29)18(32)22(40-21)24(35)36/h1-8,15-23,26-34H,(H,35,36)(H,37,38)/b4-1+ | OC1C(OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)OC(C(O)C1O)C(O)=O | | | | Piceid (trans-) | | Show Entry |
| dihydro-piceid | Not Available | PHUB001532 | 1532 | 392.147117733 | C20H24O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | GMYAXWBDOODSNF-UHFFFAOYSA-N | | 2-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 392.404 | 7.92e-01 g/l | 0.62 | -2.70 | InChI=1S/C20H24O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h3-9,16-26H,1-2,10H2 | OCC1OC(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1O | -2.981092343726333 | 9.45148171799455 | | Piceid (trans-) | | Show Entry |
| resveratrol-sulfate | Not Available | PHUB001533 | 1533 | 308.0355 | C14H12O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 308.3065 | | | | | | | | | Piceid (trans-) | | Show Entry |
| Dihydro-resveratrol sulfate | Not Available | PHUB001534 | 1534 | 310.0511 | C14H14O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 310.3224 | | | | | | | | | Piceid (trans-) / Dihydro-resveratrol / Resveratrol (trans-) | | Show Entry |
| Dihydro-resveratrol-glucuronide | Not Available | PHUB001535 | 1535 | 406.1264 | C20H22O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 406.3833 | | | | | | | | | Dihydro-resveratrol / Resveratrol (trans-) | | Show Entry |
| trans-deoxyrhapontigenin-3-O-β-d-glucuronide | Not Available | PHUB001536 | 1536 | 418.126382288 | C21H22O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | ZZMHKHZZOZCSGX-NSCUHMNNSA-N | | 3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid | 418.398 | 5.29e-01 g/l | 1.57 | -2.90 | InChI=1S/C21H22O9/c1-28-14-6-4-11(5-7-14)2-3-12-8-13(22)10-15(9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h2-10,16-19,21-25H,1H3,(H,26,27)/b3-2+ | [H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C1=CC=C(OC)C=C1 | -3.6868267715644625 | 3.1353618053377543 | | Deoxyrhapontin | | Show Entry |
| trans-deoxyrhapontin-5-O-β-d-glucuronide | Not Available | PHUB001537 | 1537 | 580.17920571 | C27H32O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | LYBIYCPDTKOZIH-NSCUHMNNSA-N | | 3,4,5-trihydroxy-6-{3-[(1E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid | 580.539 | 8.80e-01 g/l | -0.04 | -2.82 | InChI=1S/C27H32O14/c1-37-14-6-4-12(5-7-14)2-3-13-8-15(38-26-22(33)19(30)18(29)17(11-28)40-26)10-16(9-13)39-27-23(34)20(31)21(32)24(41-27)25(35)36/h2-10,17-24,26-34H,11H2,1H3,(H,35,36)/b3-2+ | [H]\C(=C(\[H])C1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C1=CC=C(OC)C=C1 | -3.648395345708822 | 3.052292604954166 | | Deoxyrhapontin | | Show Entry |
| trans-rhapontigenin-3'-O-β-d-glucuronide | Not Available | PHUB001538 | 1538 | 434.121296908 | C21H22O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | TYWSZICLFBSLGY-NSCUHMNNSA-N | | 6-{5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 434.397 | 6.98e-01 g/l | 1.34 | -2.79 | InChI=1S/C21H22O10/c1-29-14-5-4-10(2-3-11-6-12(22)9-13(23)7-11)8-15(14)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h2-9,16-19,21-26H,1H3,(H,27,28)/b3-2+ | [H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(OC)C=C1 | -3.686827977923865 | 3.21644487320391 | | | | Show Entry |
| rhapontin-3'-glucuronide | Not Available | PHUB001539 | 1539 | 596.17412033 | C27H32O15 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | GVULYUQHTAJZGN-NSCUHMNNSA-N | | 3,4,5-trihydroxy-6-{5-[(1E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2-methoxyphenoxy}oxane-2-carboxylic acid | 596.538 | 1.45e+00 g/l | 0.12 | -2.61 | InChI=1S/C27H32O15/c1-38-15-5-4-11(8-16(15)40-27-23(35)20(32)21(33)24(42-27)25(36)37)2-3-12-6-13(29)9-14(7-12)39-26-22(34)19(31)18(30)17(10-28)41-26/h2-9,17-24,26-35H,10H2,1H3,(H,36,37)/b3-2+ | COC1=CC=C(\C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1OC1OC(C(O)C(O)C1O)C(O)=O | -3.678946590227532 | 3.2164451088837787 | | | | Show Entry |
| rhapontigenin glucuronide | Not Available | PHUB001540 | 1540 | 434.1213 | C21H22O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 434.3934 | | | | | | | | | Rhapontigenin | | Show Entry |
| piceatannol-sulfate | Not Available | PHUB001541 | 1541 | 324.0304 | C14H12O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 324.3059 | | | | | | | | | Piceatannol | | Show Entry |
| Deoxyrhapontin | Not Available | PHUB001542 | 1542 | 404.147117733 | C21H24O8 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | MFMQRDLLSRLUJY-NSCUHMNNSA-N | | 2-{3-hydroxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 404.415 | 5.72e-01 g/l | 1.11 | -2.85 | InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+ | COC1=CC=C(\C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1 | -2.981092343730565 | 8.826762683718995 | | trans-deoxyrhapontigenin-3-O-β-d-glucuronide / trans-deoxyrhapontin-5-O-β-d-glucuronide | | Show Entry |
| rhapontin | Not Available | PHUB001543 | 1543 | 420.142032353 | C21H24O9 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | GKAJCVFOJGXVIA-NSCUHMNNSA-N | | 2-{3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 420.414 | 5.85e-01 g/l | 0.70 | -2.86 | InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+ | COC1=C(O)C=C(\C=C\C2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2)C=C1 | -2.981092343730565 | 8.711220561940094 | | | | Show Entry |
| trans-resveratrol-4'-O-β-sulfate | Not Available | PHUB001544 | 1544 | 308.03545928 | C14H12O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | KOTTWDFKZULRPN-OWOJBTEDSA-N | | {4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid | 308.3 | 1.34e-01 g/l | 0.65 | -3.36 | InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+ | OC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1 | -6.178025730951873 | -2.1090043031520613 | | Resveratrol (trans-) | | Show Entry |
| Resveratrol disulfate | Not Available | PHUB001545 | 1545 | 387.992 | C14H12O9S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 388.37 | | | | | | | | | Resveratrol (trans-) | | Show Entry |
| resveratrol glucuronide | Not Available | PHUB001546 | 1546 | 404.111 | C20H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 404.367 | | | | | | | | | Resveratrol (trans-) | | Show Entry |
| resveratrol sulfate | Not Available | PHUB001547 | 1547 | 308.035 | C14H12O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 308.306 | | | | | | | | | Resveratrol (trans-) | | Show Entry |
| Pinosylvin-glucuronide | Not Available | PHUB001548 | 1548 | 388.1158 | C20H20O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 0.0 | | | | | | | | | Pinosylvin | | Show Entry |
| Mulberroside A | Not Available | PHUB001549 | 1549 | 568.17920571 | C26H32O14 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | HPSWAEGGWLOOKT-OWOJBTEDSA-N | | 2-{3-hydroxy-4-[(1E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 568.528 | 1.30e+00 g/l | -0.70 | -2.64 | InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+ | OCC1OC(OC2=CC(O)=C(\C=C\C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O | -3.6483953456943676 | 8.667469242113945 | | Oxyresveratrol / Oxyresveratrol-4-O-β-D-glucoside / Oxyresveratrol 3′-O-β-D-glucoside / Oxyresveratrol-sulfate / Oxyresveratrol-glucuronide / Oxyresveratrol-2-O-β-D-glucuronosyl | | Show Entry |
| Oxyresveratrol-4-O-β-D-glucoside | Not Available | PHUB001550 | 1550 | 406.126382288 | C20H22O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | Oxyresveratrol-4-O-β-D-glucopyranoside | | QNJXAEVGLMVYJF-OWOJBTEDSA-N | | 2-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 406.387 | 7.73e-01 g/l | 0.41 | -2.72 | InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-4-3-11(15(24)8-14)2-1-10-5-12(22)7-13(23)6-10/h1-8,16-27H,9H2/b2-1+ | [H]\C(=C(\[H])C1=C(O)C=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C1=CC(O)=CC(O)=C1 | -2.9810923437225725 | 8.543233951406663 | | Mulberroside A | | Show Entry |
| Oxyresveratrol 3′-O-β-D-glucoside | Not Available | PHUB001551 | 1551 | 406.126382288 | C20H22O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | Oxyresveratrol 3′-O-β-D-glucopyranoside | | GGQVPULXXVQLRT-OWOJBTEDSA-N | | 2-{3-[(1E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 406.387 | 8.08e-01 g/l | 0.40 | -2.70 | InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-6-10(5-13(23)7-14)1-2-11-3-4-12(22)8-15(11)24/h1-8,16-27H,9H2/b2-1+ | [H]\C(=C(\[H])C1=C(O)C=C(O)C=C1)C1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1 | -2.981092343730565 | 8.567739620466641 | | Mulberroside A | | Show Entry |
| Oxyresveratrol-sulfate | Not Available | PHUB001552 | 1552 | 324.0304 | C14H12O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 324.3059 | | | | | | | | | Mulberroside A | | Show Entry |
| Oxyresveratrol-glucuronide | Not Available | PHUB001553 | 1553 | 420.1056 | C20H20O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | 420.3668 | | | | | | | | | Mulberroside A | | Show Entry |
| Oxyresveratrol-2-O-β-D-glucuronosyl | Not Available | PHUB001554 | 1554 | 420.105646844 | C20H20O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | QPGXLVVVGPRDFR-OWOJBTEDSA-N | | 6-{2-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 420.37 | 1.09e+00 g/l | 1.08 | -2.59 | InChI=1S/C20H20O10/c21-11-4-3-10(2-1-9-5-12(22)7-13(23)6-9)14(8-11)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h1-8,15-18,20-26H,(H,27,28)/b2-1+ | [H]\C(=C(\[H])C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(O)C=C1)C1=CC(O)=CC(O)=C1 | -3.686827040933451 | 3.1708002332937126 | | Mulberroside A | | Show Entry |
| ε-viniferin glucuronide | Not Available | PHUB001555 | 1555 | 630.173726406 | C34H30O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | ZPGHQJUJOJIYAV-DAFODLJHSA-N | | 6-{4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 630.602 | 3.55e-02 g/l | 3.77 | -4.25 | InChI=1S/C34H30O12/c35-20-7-2-16(3-8-20)1-4-18-11-23(38)15-25-26(18)27(19-12-21(36)14-22(37)13-19)31(45-25)17-5-9-24(10-6-17)44-34-30(41)28(39)29(40)32(46-34)33(42)43/h1-15,27-32,34-41H,(H,42,43)/b4-1+ | OC1C(OC2=CC=C(C=C2)C2OC3=C(C2C2=CC(O)=CC(O)=C2)C(\C=C\C2=CC=C(O)C=C2)=CC(O)=C3)OC(C(O)C1O)C(O)=O | -3.7319986496737187 | 3.21302024818597 | | Viniferin (Epsilon-) | | Show Entry |
| trans-δ-viniferin glucuronide | Not Available | PHUB001556 | 1556 | 630.173726406 | C34H30O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | DWSXCKPMYYNCMQ-OWOJBTEDSA-N | | | 630.602 | | | | InChI=1S/C34H30O12/c35-20-6-4-18(5-7-20)30-27(19-12-22(37)14-23(38)13-19)25-11-16(3-8-26(25)45-30)1-2-17-9-21(36)15-24(10-17)44-31-28(39)29(40)34(43)46-32(31)33(41)42/h1-15,27-32,34-40,43H,(H,41,42)/b2-1+ | OC1C(OC2=CC(O)=CC(\C=C\C3=CC4=C(OC(C4C4=CC(O)=CC(O)=C4)C4=CC=C(O)C=C4)C=C3)=C2)OC(C(O)C1O)C(O)=O | | | | Viniferin (delta-) | | Show Entry |
| trans-δ-viniferin sulfate | Not Available | PHUB001557 | 1557 | 534.098453462 | C28H22O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | BMUBZEMVELTGGS-OWOJBTEDSA-N | | {4-[3-(3,5-dihydroxyphenyl)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonic acid | 534.54 | 8.72e-03 g/l | 2.82 | -4.79 | InChI=1S/C28H22O9S/c29-20-9-17(10-21(30)14-20)2-1-16-3-8-26-25(11-16)27(19-12-22(31)15-23(32)13-19)28(36-26)18-4-6-24(7-5-18)37-38(33,34)35/h1-15,27-32H,(H,33,34,35)/b2-1+ | OC1=CC(\C=C\C2=CC3=C(OC(C3C3=CC(O)=CC(O)=C3)C3=CC=C(OS(O)(=O)=O)C=C3)C=C2)=CC(O)=C1 | -4.891859497111906 | -2.2391012264781636 | | Viniferin (delta-) | | Show Entry |
| trans-resveratrol-2-C-glucoside | Not Available | PHUB001559 | 1559 | 390.131467668 | C20H22O8 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | 3,5,4'-trihydroxystilbene 2-C-glucoside; trans-3,5,4'-trihydroxystilbene 2-C-glucoside | | YRYYDGVODITVQQ-DAFODLJHSA-N | | 6-{2,4-dihydroxy-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl}cyclohexane-1,2,3,4,5-pentol | 390.388 | 2.88e+00 g/l | 0.46 | -2.13 | InChI=1S/C20H22O8/c21-11-5-2-9(3-6-11)1-4-10-7-12(22)8-13(23)14(10)15-16(24)18(26)20(28)19(27)17(15)25/h1-8,15-28H/b4-1+ | OC1C(O)C(O)C(C(O)C1O)C1=C(O)C=C(O)C=C1\C=C\C1=CC=C(O)C=C1 | -3.390361798276411 | 8.568906325200556 | Grape wine / Riesling wine | | | Show Entry |
| cis-resveratrol 2-C-glucoside | Not Available | PHUB001560 | 1560 | 390.131467668 | C20H22O8 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | YRYYDGVODITVQQ-RJRFIUFISA-N | | 6-{2,4-dihydroxy-6-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}cyclohexane-1,2,3,4,5-pentol | 390.388 | 2.88e+00 g/l | 0.46 | -2.13 | InChI=1S/C20H22O8/c21-11-5-2-9(3-6-11)1-4-10-7-12(22)8-13(23)14(10)15-16(24)18(26)20(28)19(27)17(15)25/h1-8,15-28H/b4-1- | OC1C(O)C(O)C(C(O)C1O)C1=C(O)C=C(O)C=C1\C=C/C1=CC=C(O)C=C1 | -3.390361798276411 | 9.06880909331439 | Riesling wine | | | Show Entry |
| Dihydro-piceatannol | Not Available | PHUB001561 | 1561 | 246.089208931 | C14H14O4 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | KTLRRKBJXAJHJD-UHFFFAOYSA-N | | 4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol | 246.262 | 1.34e-01 g/l | 1.94 | -3.26 | InChI=1S/C14H14O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h3-8,15-18H,1-2H2 | OC1=CC(CCC2=CC(O)=C(O)C=C2)=CC(O)=C1 | -5.665352787509908 | 9.119767628149397 | Red wine / White wine | | | Show Entry |
| Dehydro-glucosyl-piceatannol | Not Available | PHUB001562 | 1562 | 404.1107 | C20H20O9 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | | | | 404.3674 | | | | | | | | Red wine / White wine | | | Show Entry |
| Dehydro-glucosyl-resveratrol | Not Available | PHUB001563 | 1563 | 388.1158 | C20H20O8 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | | | | 388.368 | | | | | | | | Red wine / White wine | | | Show Entry |
| Viniferin (Omega-) | Not Available | PHUB001564 | 1564 | 454.141638428 | C28H22O6 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | FQWLMRXWKZGLFI-VYEPLGKGSA-N | | 5-[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol | 454.478 | 2.39e-03 g/l | 4.52 | -5.28 | InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28-/m1/s1 | OC1=CC=C(\C=C\C2=CC(O)=CC3=C2[C@H]([C@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 | -4.905960186217109 | 8.507385040783499 | Grape wine | | | Show Entry |
| Ampelopsin C | Not Available | PHUB001565 | 1565 | 680.20463261 | C42H32O9 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | QDEHKEFWCRAFDN-WTEBWGKASA-N | | (1R,2S,3S,9R,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol | 680.709 | 1.67e-03 g/l | 5.16 | -5.61 | InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/m1/s1 | [H][C@]1(OC2=C3C4=C(C(O)=C2)[C@]([H])(C2=CC=C(O)C=C2)[C@@]([H])(C2=CC(O)=CC(O)=C2)[C@]4([H])[C@]([H])(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)[C@@]13[H])C1=CC=C(O)C=C1 | -5.453815041176258 | 8.795628335225938 | Grape wine | | | Show Entry |
| Isohopeaphenol | Not Available | PHUB001566 | 1566 | 906.267626792 | C56H42O12 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | YQQUILZPDYJDQJ-UHFFFAOYSA-N | | 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol | 906.94 | 1.25e-03 g/l | 6.06 | -5.86 | InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H | OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | -5.453797325975367 | 8.690628616990859 | Grape wine | | | Show Entry |
| Hopeaphenol | Not Available | PHUB001567 | 1567 | 906.267626792 | C56H42O12 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | YQQUILZPDYJDQJ-ZFGQVWOOSA-N | | (8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol | 906.94 | 1.25e-03 g/l | 6.06 | -5.86 | InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51?,52?,53?,54?,55+,56+/m0/s1 | OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2C1C1=C([C@@H](C3C2[C@@H](C3=CC=C(O)C=C3)C3=C(C=C(O)C=C3O)C3[C@H](OC4=CC(O)=CC2=C34)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1 | -5.453797325975367 | 8.690628616990859 | red African wine / rosé African wine / white African wine | | | Show Entry |
| Quadrangularin A | Not Available | PHUB001568 | 1568 | 454.141638428 | C28H22O6 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | BIQMSWPBPAKGSE-AQHIEDMUSA-N | | (1E)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol | 454.478 | 3.36e-03 g/l | 4.08 | -5.13 | InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9- | [H]\C(=C1\C(C(C2=C1C=C(O)C=C2O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1 | -5.465631143541424 | 8.306599216474755 | Grape wine | | | Show Entry |
| Rheumlhasol A | Not Available | PHUB001569 | 1569 | 678.225368055 | C43H34O8 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | FIVYPMMOJFDIJA-GLIQVXICSA-N | | 5-[(2R,3S)-5-[(1Z)-2-[1-(3,5-dihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-5-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol | 678.737 | 5.43e-04 g/l | 6.09 | -6.10 | InChI=1S/C43H34O8/c44-30-8-4-25(5-9-30)36-20-27-13-24(15-38(50)42(27)40(36)28-16-32(46)21-33(47)17-28)2-1-23-3-12-39-37(14-23)41(29-18-34(48)22-35(49)19-29)43(51-39)26-6-10-31(45)11-7-26/h1-19,21-22,36,40-41,43-50H,20H2/b2-1-/t36?,40?,41-,43-/m0/s1 | OC1=CC=C(C=C1)C1CC2=C(C1C1=CC(O)=CC(O)=C1)C(O)=CC(\C=C/C1=CC=C3O[C@H]([C@H](C3=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1)=C2 | -4.8901667238854865 | 8.744945708440515 | rhubarb root | | | Show Entry |
| Rheumlhasol B | Not Available | PHUB001570 | 1570 | 680.20463261 | C42H32O9 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | ILKUAMNCIPRCGT-DHLZJISCSA-N | | 5-{6-[(1E)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol | 680.709 | 9.53e-04 g/l | 6.05 | -5.85 | InChI=1S/C42H32O9/c43-28-8-4-24(5-9-28)41-38(26-16-30(45)20-31(46)17-26)34-13-22(3-12-36(34)50-41)1-2-23-14-35(49)40-37(15-23)51-42(25-6-10-29(44)11-7-25)39(40)27-18-32(47)21-33(48)19-27/h1-21,38-39,41-49H/b2-1+/t38-,39?,41-,42?/m0/s1 | OC1=CC=C(C=C1)[C@@H]1OC2=CC=C(\C=C\C3=CC4=C(C(C(O4)C4=CC=C(O)C=C4)C4=CC(O)=CC(O)=C4)C(O)=C3)C=C2[C@@H]1C1=CC(O)=CC(O)=C1 | -4.8901679368605 | 8.547638019277354 | rhubarb root | | | Show Entry |
| Rhaponticin | Not Available | PHUB001573 | 1573 | 420.142032353 | C21H24O9 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | GKAJCVFOJGXVIA-DXKBKAGUSA-N | | (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 420.414 | 5.85e-01 g/l | 0.70 | -2.86 | InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 | COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1 | -2.981092343730565 | 8.711220561940094 | rhubarb root | | | Show Entry |
| Gnetin C | Not Available | PHUB001574 | 1574 | 454.141638428 | C28H22O6 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | KVGHRSAHESCTFR-PDCCCBJGSA-N | | 5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol | 454.478 | 2.71e-03 g/l | 4.52 | -5.22 | InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m0/s1 | OC1=CC=C(\C=C\C2=CC(O)=C3[C@@H]([C@H](OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 | -4.9044694627882315 | 8.542801160761988 | rhubarb root | Gnetin C / Gnetin C glucuronide | | Show Entry |
| Amuerensin G | Not Available | PHUB001575 | 1575 | 680.20463261 | C42H32O9 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | MBGBQHRAJPLAPN-DMGQSWNOSA-N | | (1S,2R,3R,9S,10S,17S)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4,6,11(16),12,14,18-hexaene-5,13,15-triol | 680.709 | 1.76e-03 g/l | 5.17 | -5.59 | InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40-,42+/m0/s1 | [H][C@@]12[C@H]([C@@H](C3=C(O)C=C4O[C@H](C5=CC=C(O)C=C5)[C@]([H])(C4=C13)C1=C([C@@H]2C2=CC=C(O)C=C2)C(O)=CC(O)=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1 | -5.453814627640375 | 8.784372239915914 | Grape wine | | | Show Entry |
| Scirpusin A | Not Available | PHUB001576 | 1576 | 470.136553048 | C28H22O7 | Polyphenols | Stilbenes | Not Available | Not Available | Not Available | Not Available | | | VJVQHVVOEFJLIO-DAFODLJHSA-N | | 4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol | 470.477 | 4.01e-03 g/l | 4.15 | -5.07 | InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+ | [H]\C(=C(\[H])C1=CC(O)=CC2=C1C(C(O2)C1=CC(O)=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1 | -4.9059678274127805 | 8.470321504813322 | Grape wine | | | Show Entry |
| Resorcinol | 1,3-dihydroxybenzene | PHUB001579 | 1579 | 110.036779433 | C6H6O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 1,3-benzenediol; 1,3-dihydroxybenzene; benzene-1,3-diol | | GHMLBKRAJCXXBS-UHFFFAOYSA-N | 108-46-3 | benzene-1,3-diol | 110.112 | 8.23e+01 g/l | 0.70 | -0.13 | InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H | OC1=CC(O)=CC=C1 | -5.663505847935282 | 9.26428499493661 | | | | Show Entry |
| Quercetin 7-O-sulfate | Not Available | PHUB001580 | 1580 | 381.999467696 | C15H10O10S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | JBZKUBCDMZUWNG-UHFFFAOYSA-N | | [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid | 382.3 | 5.01e-01 g/l | 0.64 | -2.88 | InChI=1S/C15H10O10S/c16-8-2-1-6(3-9(8)17)15-14(20)13(19)12-10(18)4-7(5-11(12)24-15)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23) | OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1 | -4.116860606105872 | -2.6066821209238245 | | Quercetin | | Show Entry |
| Salicyluric acid | 2ʹ-hydroxyhippuric acid | PHUB001581 | 1581 | 195.053157774 | C9H9NO4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 2-(2-hydroxybenzamido)acetic acid; 2-Hydroxyhippuric acid; 2ʹ-hydroxyhippuric acid; N-(2-Hydroxybenzoyl)-glycine; O-Hydroxyhippuric acid; Salicyloylglycine | | ONJSZLXSECQROL-UHFFFAOYSA-N | 487-54-7 | 2-[(2-hydroxyphenyl)formamido]acetic acid | 195.174 | 4.04e+00 g/l | 0.51 | -1.68 | InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) | OC(=O)CNC(=O)C1=C(O)C=CC=C1 | -1.8536860417511456 | 3.2728802708317217 | | | | Show Entry |
| Benzoic acid-4-O-glucuronide | Benzoic acid-4-glucuronide | PHUB001582 | 1582 | 314.063782031 | C13H14O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-Hydroxybenozic acid-4-O-glucuronide | | DKNOHNCMCYDVLT-UHFFFAOYSA-N | | 6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 314.246 | 1.14e+01 g/l | -0.56 | -1.44 | InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20) | OC1C(O)C(OC2=CC=C(C=C2)C(O)=O)OC(C1O)C(O)=O | -3.686826761383488 | 3.0259087917497633 | | Coffee Chlorogenic acids | | Show Entry |
| Benzoic acid-4-O-sulfate | Benzoic acid-4-sulfate | PHUB001583 | 1583 | 217.988509087 | C7H6O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-Hydroxybenozic acid-4-O-sulfate | | RJTYSXVYCZAUHE-UHFFFAOYSA-N | | 4-(sulfooxy)benzoic acid | 218.18 | 2.78e+00 g/l | -0.91 | -1.89 | InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) | OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1 | | -2.5663350291443185 | | Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids | | Show Entry |
| 4-Hydroxymandelic acid | (R/S)-2-hydroxy-2-(4'-hydroxyphenyl)acetic acid | PHUB001584 | 1584 | 168.042258738 | C8H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | (4-hydroxyphenyl)-2-hydroxyacetic acid; (4-hydroxyphenyl)-2-hydroxyethanoic acid; (4'-hydroxyphenyl)-2-hydroxyacetic acid; 2-Hydroxy-2-(4-hydroxyphenyl)acetic acid; 2-hydroxy-2-(4'-hydroxyphenyl)acetic acid; 2-hydroxy-2-(4’-hydroxyphenyl)ethanoic acid; 4-Hydroxy-L-mandelic acid; 4'-Hydroxymandelic acid | | YHXHKYRQLYQUIH-UHFFFAOYSA-N | 1198-84-1 | 2-hydroxy-2-(4-hydroxyphenyl)acetic acid | 168.148 | 7.69e+00 g/l | 0.86 | -1.34 | InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) | OC(C(O)=O)C1=CC=C(O)C=C1 | -4.105652938089659 | 3.3028147671822805 | | Caffeic acid / Orange flavanones / Black tea Flavan-3-ols | | Show Entry |
| Vanillylmandelic acid | (R/S)-2-hydroxy-2-(4'-hydroxy-3'methoxyphenyl)acetic acid | PHUB001585 | 1585 | 198.052823422 | C9H10O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | (4-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid; (4-hydroxy-3-methoxyphenyl)-2-hydroxyethanoic acid; (4'-hydroxy-3'-methoxyphenyl)-2-hydroxyacetic acid; 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid; 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethanoic acid; 2-hydroxy-2-(4'-hydroxy-3'methoxyphenyl)acetic acid; 2S-Hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid; 3-Methoxy-4-hydroxymandelic acid; 3'-Methoxy-4'-hydroxymandelic acid; 4-hydroxy-3-methoxy-L-mandelic acid; 4-hydroxy-3-methoxymandelic acid; 4'-hydroxy-3'-methoxymandelic acid; Vanill mandelic acid | | CGQCWMIAEPEHNQ-UHFFFAOYSA-N | 55-10-7, 2394-20-9 | 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid | 198.174 | 5.16e+00 g/l | 0.94 | -1.58 | InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) | COC1=C(O)C=CC(=C1)C(O)C(O)=O | -4.128024057113833 | 3.113631257291667 | | Orange flavanones / Black tea Flavan-3-ols | | Show Entry |
| 3-Phenylpropionic acid-4'-O-glucuronide | 3-(phenyl)propanoic acid-4'-glucuronide | PHUB001586 | 1586 | 342.09508216 | C15H18O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(phenyl)propionic acid-4-glucuronide; 3-(Phenyl)propionic acid-4'-glucuronide; 4-Hydroxy-dihydrocinnamic acid-4-glucuronide; p-Hydroxy-dihydrocinnamic acid-glucuronide | | CRPJAKFIDGRHLV-UHFFFAOYSA-N | | 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 342.3 | 5.29e+00 g/l | -0.13 | -1.81 | InChI=1S/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-2,4-5,10-13,15,18-20H,3,6H2,(H,16,17)(H,21,22) | OC1C(O)C(OC2=CC=C(CCC(O)=O)C=C2)OC(C1O)C(O)=O | -3.6868267613770525 | 3.1654511419130804 | | Orange flavanones / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| Dihydrocaffeic acid-3-sulfate | 3-(4'-hydroxyphenyl)propanoic acid-3'-sulfate | PHUB001588 | 1588 | 262.014723836 | C9H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(4-hydroxyphenyl)propanoic acid-3-sulfate; 3-(4-hydroxyphenyl)propionic acid-3-sulfate; 3-(4-Hydroxyphenyl)propionic acid-3'-O-sulfate; dihydrocaffeic acid-3-sulfate | | MIMULQQHBAZGER-UHFFFAOYSA-N | 1187945-70-5 | 3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid | 262.23 | 2.15e+00 g/l | -0.63 | -2.09 | InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) | OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1 | -4.413439904857457 | -2.231573080921956 | | Caffeic acid / Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Coffee hydroxycinnamates / Ferulic acid | | Show Entry |
| 3-(3'-Methoxyphenyl)propionic acid | 3-(3'-methoxyphenyl)propanoic acid | PHUB001589 | 1589 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3-methoxyphenyl)propanoic acid; 3-(3-methoxyphenyl)propionic acid; 3-Methoxy-dihydrocinnamic acid | | BJJQJLOZWBZEGA-UHFFFAOYSA-N | 10516-71-9 | 3-(3-methoxyphenyl)propanoic acid | 180.203 | 6.98e-01 g/l | 1.86 | -2.41 | InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) | COC1=CC=CC(CCC(O)=O)=C1 | -4.825837474047496 | 4.310275000788079 | | | | Show Entry |
| 3-(4'-Methoxyphenyl)propionic acid | 3-(4'-methoxyphenyl)propanoic acid | PHUB001590 | 1590 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(4-Methoxyphenyl)propanoic acid; 3-(4-methoxyphenyl)propionic acid; 4-Methoxy-dihydrocinnamic acid | | FIUFLISGGHNPSM-UHFFFAOYSA-N | 1929-29-9 | 3-(4-methoxyphenyl)propanoic acid | 180.203 | 6.47e-01 g/l | 1.88 | -2.44 | InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) | COC1=CC=C(CCC(O)=O)C=C1 | -4.824681111668884 | 4.309949499587938 | | | | Show Entry |
| Dihydroisoferulic acid-3'-O-sulfate | 3-(4'-methoxyphenyl)propanoic acid-3'-sulfate | PHUB001592 | 1592 | 276.0303739 | C10H12O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(4-methoxyphenyl)propanoic acid-3-sulfate; 3-(4-Methoxyphenyl)propionic-3-O-sulfate; 3-(4′-Methoxyphenyl)propionic-3′-O-sulfate; dihydro-isoferulic acid-3-sulfate | | QZIYZVFIROFZCV-UHFFFAOYSA-N | 1258842-21-5 | 3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid | 276.26 | 7.53e-01 g/l | -0.57 | -2.56 | InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) | COC1=C(OS(O)(=O)=O)C=C(CCC(O)=O)C=C1 | -4.917150632510777 | -2.1326724306635874 | | Orange flavanones / Yerba mate Chlorogenic acids / Coffee Chlorogenic acids | | Show Entry |
| 3-(Phenyl)hydracrylic acid | (R/S)-3-hydroxy-3-(phenyl)propanoic acid | PHUB001593 | 1593 | 166.062994182 | C9H10O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(phenyl)-3-hydroxypropanoic acid; 3-Hydroxy-3-(phenyl)propanoic acid | | AYOLELPCNDVZKZ-UHFFFAOYSA-N | 3480-87-3 | 3-hydroxy-3-phenylpropanoic acid | 166.176 | 1.11e+01 g/l | 0.75 | -1.18 | InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) | OC(CC(O)=O)C1=CC=CC=C1 | -3.1404587460080378 | 4.370497714392567 | | | | Show Entry |
| Caffeic acid 3'-sulfate | 4'-Hydroxycinnamic acid-3'-sulfate | PHUB001594 | 1594 | 259.999073772 | C9H8O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | VWQNTRNACRFUCQ-DUXPYHPUSA-N | | (2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid | 260.22 | 7.54e-01 g/l | -0.37 | -2.54 | InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+ | OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=C(O)C=C1 | -4.407550401842359 | -2.3026952822384072 | | Caffeic acid / Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Grape (Poly)phenols / Globe artichoke (Poly)phenols / Red Raspberries Anthocyanins / Coffee hydroxycinnamates | | Show Entry |
| Naringenin-7-glucoside | Not Available | PHUB001595 | 1595 | 434.121296908 | C21H22O10 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Prunin | | DLIKSSGEMUFQOK-SFTVRKLSSA-N | 529-55-5 | (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | 434.397 | 1.53e+00 g/l | 0.17 | -2.45 | InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -2.9810923437586574 | 8.579384760542238 | Tomato | | | Show Entry |
| Cyanidin 3-O-(6''-acetyl-galactoside) | Not Available | PHUB001598 | 1598 | 491.118402601 | C23H23O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | HBXXDBKJLPLXPR-DLBZZEGUSA-O | | 3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 491.424 | 4.12e-01 g/l | 1.14 | -3.11 | InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1 | [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O | -3.6491028802268493 | 6.388329618750466 | | | | Show Entry |
| Cyanidin 3-O-(6''-acetyl-glucoside) | Not Available | PHUB001599 | 1599 | 491.118402601 | C23H23O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | HBXXDBKJLPLXPR-DLBZZEGUSA-O | | 3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 491.424 | 4.12e-01 g/l | 1.14 | -3.11 | InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1 | [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O | -3.6491028802268493 | 6.388329618750466 | | | | Show Entry |
| Cyanidin 3-O-(6''-caffeoyl-glucoside) | Not Available | PHUB001600 | 1600 | 611.13953197 | C30H27O14 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | RTVUMLBJQCCROY-SHPGVJHPSA-O | | 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-1lambda4-chromen-1-ylium | 611.531 | 9.49e-02 g/l | 3.05 | -3.83 | InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t24-,26-,27+,28-,30-/m1/s1 | O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O | -3.678969695794637 | 6.387673339629411 | | | | Show Entry |
| Cyanidin 3-O-(6''-dioxalyl-glucoside) | Not Available | PHUB001601 | 1601 | 592.070049184 | C25H20O17 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | NVVPFBWPZCYUJK-UHFFFAOYSA-N | | 3-({6-[({2-[(carboxylatocarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 592.418 | 2.59e-01 g/l | 2.22 | -3.40 | InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6,16-19,25,30-32H,7H2,(H4-,26,27,28,29,33,34,36,37) | OC1C(O)C(COC(=O)C(=O)OC(=O)C([O-])=O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O | -3.649112314374945 | 1.5789343248527037 | Blackberry | | | Show Entry |
| Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) | Not Available | PHUB001602 | 1602 | 697.161055263 | C30H33O19 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | RLENKWQMUNAYFI-YSNKQLGASA-O | | 3-{[(2S,3S,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 697.574 | 1.30e+00 g/l | 0.83 | -2.75 | InChI=1S/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22+,23-,24+,25-,26+,28+,29+,30-/m1/s1 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O | -3.6786216345400935 | 3.232713206752682 | Onion | | | Show Entry |
| Cyanidin 3-O-(6''-malonyl-glucoside) | Not Available | PHUB001603 | 1603 | 549.088593556 | C24H21O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside; cyanidin 3-O-(6-O-malonyl-β-D-glucoside) | | URVJYTCBPQJMHX-XRACCFGSSA-M | 171828-62-9 | 3-oxo-3-{[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)-7H-chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate | 549.418 | 9.54e-01 g/l | 1.22 | -2.77 | InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,26-28,32-35H,6-7H2,(H,29,30)/p-1/t16-,20-,21+,22-,24?/m1/s1 | O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)OC(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O | -3.649103045605456 | 3.485974417583317 | Blackberry / Lettuce / Onion / red onion | Cyanidin 3-O-(6''-malonyl-glucoside) | | Show Entry |
| Cyanidin 3-O-(6''-p-coumaroyl-glucoside) | Not Available | PHUB001604 | 1604 | 595.14461735 | C30H27O13 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | QAOBEOXFSUJDJL-UHFFFAOYSA-O | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 595.532 | 5.99e-02 g/l | 3.23 | -4.02 | InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1 | OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O | -3.6491103548953903 | 6.387905724304622 | | | | Show Entry |
| Cyanidin 3-O-(6''-succinyl-glucoside) | Not Available | PHUB001605 | 1605 | 549.123881905 | C25H25O14 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | MIYGQTFETYBMKF-WVXUANQFSA-O | | 3-{[(2S,3R,4S,5R,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 549.46 | 3.63e-01 g/l | 1.68 | -3.21 | InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1 | [H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -3.6491029757081352 | 3.661662511204582 | | | | Show Entry |
| Cyanidin 3-O-glucosyl-rutinoside | Not Available | PHUB001606 | 1606 | 757.21857014 | C33H41O20 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-; Cyanidin 3-(2G-glucosylrutinoside) | | MSUVUDCULKNUJL-UHFFFAOYSA-O | 55028-57-4 | 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 757.67 | 4.16e+00 g/l | -0.05 | -2.28 | InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1 | CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | -3.6786228441183995 | 6.388326300212073 | Red raspberry / Redcurrant | Cyanidin 3-O-glucosyl-rutinoside | | Show Entry |
| Cyanidin 3-O-sambubioside | Not Available | PHUB001607 | 1607 | 581.150096654 | C26H29O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | cyanidin 3-O-β-D-sambubioside; Cyanidin 3-sambubioside | | ZPPQIOUITZSYAO-AOBOYTTNSA-O | 33012-73-6 | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 581.502 | 1.21e+00 g/l | 0.33 | -2.71 | InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | -3.648692263814524 | 6.388326660659691 | Elderberry / Strawberry | Cyanidin 3-O-sambubioside | | Show Entry |
| Cyanidin 3-O-sambubiosyl 5-O-glucoside | Not Available | PHUB001608 | 1608 | 743.202920076 | C32H39O20 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | OLBLWNPOURNBCY-UHFFFAOYSA-O | | 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 743.643 | 3.17e+00 g/l | -0.56 | -2.39 | InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1 | OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O | -3.672687980513539 | 6.648190551935247 | | | | Show Entry |
| Cyanidin 3-O-sophoroside | Not Available | PHUB001609 | 1609 | 611.160661338 | C27H31O16 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | Cyanidin 3-glycosides; Disaccharides, 3-O-[β-D-Glucopyranosyl-(1→2)-β-D-glucopyranoside]; Cyanidin 3-sophoroside | | SXYMMDGPXYVCER-WGNLCONDSA-O | | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 611.528 | 1.91e+00 g/l | 0.09 | -2.53 | InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 | OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -3.64869226480195 | 6.388326655813533 | Red raspberry / Redcurrant | Cyanidin 3-O-sophoroside | | Show Entry |
| Cyanidin 3-O-xyloside | Not Available | PHUB001610 | 1610 | 419.097273232 | C20H19O10 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | SBBFXSBQYRSIPP-SOAMZJECSA-O | | 3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 419.361 | 4.06e-01 g/l | 1.45 | -3.05 | InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18-,20-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H]1O | -2.9811524252368704 | 6.388329710176589 | Blackberry | | | Show Entry |
| Cyanidin 3-O-xylosyl-rutinoside | Not Available | PHUB001611 | 1611 | 727.208005456 | C32H39O19 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | Cyanidin 3-(2G-xylosylrutinoside) | | ZSWXIMXLLJRVFT-UHFFFAOYSA-O | | 3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 727.644 | 2.74e+00 g/l | 0.10 | -2.45 | InChI=1S/C32H38O19/c1-10-21(38)24(41)27(44)30(47-10)46-9-20-23(40)25(42)29(51-31-26(43)22(39)17(37)8-45-31)32(50-20)49-19-7-13-15(35)5-12(33)6-18(13)48-28(19)11-2-3-14(34)16(36)4-11/h2-7,10,17,20-27,29-32,37-44H,8-9H2,1H3,(H3-,33,34,35,36)/p+1 | CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | -3.676496932449043 | 6.388326302917651 | Redcurrant | Cyanidin 3-O-xylosyl-rutinoside | | Show Entry |
| Delphinidin 3,5-O-diglucoside | Not Available | PHUB001612 | 1612 | 627.155575958 | C27H31O17 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | XCTGXGVGJYACEI-LCENJUANSA-O | | 7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 627.527 | 1.61e+00 g/l | -0.28 | -2.61 | InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | -3.678946886908562 | 6.612642983134364 | Pomegranate juice | | | Show Entry |
| Delphinidin 3-O-(6''-acetyl-galactoside) | Not Available | PHUB001613 | 1613 | 507.113317221 | C23H23O13 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | QPXIWIXIRHZIMM-UHFFFAOYSA-O | | 3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 507.423 | 5.13e-01 g/l | 1.75 | -3.02 | InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1 | CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O | -3.6491028802268493 | 6.366609767263602 | | | | Show Entry |
| Delphinidin 3-O-(6''-acetyl-glucoside) | Not Available | PHUB001614 | 1614 | 507.113317221 | C23H23O13 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | QPXIWIXIRHZIMM-OXUVVOBNSA-O | | 3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 507.423 | 5.22e-01 g/l | 1.36 | -3.02 | InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1 | [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -3.6491028802268493 | 6.366609767263602 | | | | Show Entry |
| Delphinidin 3-O-(6''-malonyl-glucoside) | Not Available | PHUB001615 | 1615 | 549.088593556 | C24H21O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | URVJYTCBPQJMHX-XRACCFGSSA-M | | 3-oxo-3-{[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)-7H-chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate | 549.418 | 9.54e-01 g/l | 1.22 | -2.77 | InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,26-28,32-35H,6-7H2,(H,29,30)/p-1/t16-,20-,21+,22-,24?/m1/s1 | O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)OC(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O | -3.649103045605456 | 3.485974417583317 | | | | Show Entry |
| Delphinidin 3-O-(6''-p-coumaroyl-glucoside) | Not Available | PHUB001616 | 1616 | 611.13953197 | C30H27O14 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | DHTPVCYNNWQRMN-LHRGPQAGSA-O | | 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 611.531 | 1.14e-01 g/l | 3.08 | -3.75 | InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1 | O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O | -3.6789696957946796 | 6.366206630280113 | | | | Show Entry |
| Delphinidin 3-O-arabinoside | Not Available | PHUB001617 | 1617 | 435.092187852 | C20H19O11 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | XZUBZVMZVWFBNE-RDOJZNBBSA-O | | 5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 435.36 | 5.66e-01 g/l | 1.25 | -2.92 | InChI=1S/C20H18O11/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26)/p+1/t13-,17-,18+,20+/m0/s1 | O[C@H]1CO[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O | -3.5265985690834403 | 6.3666130787505235 | Blueberry | Delphinidin 3-O-arabinoside | | Show Entry |
| Delphinidin 3-O-feruloyl-glucoside | Not Available | PHUB001618 | 1618 | 641.150096654 | C31H29O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | RHRFAOKZIDUVQO-VEZAKBLNSA-O | | 5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 641.557 | 7.89e-02 g/l | 2.70 | -3.93 | InChI=1S/C31H28O15/c1-42-22-6-13(2-4-17(22)33)3-5-25(37)43-12-24-27(39)28(40)29(41)31(46-24)45-23-11-16-18(34)9-15(32)10-21(16)44-30(23)14-7-19(35)26(38)20(36)8-14/h2-11,24,27-29,31,39-41H,12H2,1H3,(H5-,32,33,34,35,36,37,38)/p+1/t24-,27-,28+,29-,31-/m1/s1 | [H][C@]1(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -3.6789696957946796 | 6.366472914432297 | | | | Show Entry |
| Delphinidin 3-O-galactoside | Not Available | PHUB001619 | 1619 | 465.102752536 | C21H21O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | Delphinidin 3-galactoside | | XENHPQQLDPAYIJ-UHFFFAOYSA-O | 68852-84-6 | 5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 465.386 | 8.54e-01 g/l | 0.93 | -2.77 | InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1 | OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O | -3.648395411034516 | 6.366609768744095 | Blueberry | Delphinidin 3-O-galactoside | | Show Entry |
| Delphinidin 3-O-glucoside | Not Available | PHUB001620 | 1620 | 465.102752536 | C21H21O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl β-D-glucopyranoside; Delphinidin 3-glucoside; Delphinidin 3-glycosides; 3-O-β-D-Glucopyranoside; delphinidin 3-O-β-D-glucoside; Myrtillin | | XENHPQQLDPAYIJ-PEVLUNPASA-O | 50986-17-9 | 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 465.386 | 8.54e-01 g/l | 0.93 | -2.77 | InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | -3.648395411034516 | 6.366609768744095 | Blackcurrant / Pomegranate juice | Delphinidin 3-O-glucoside | | Show Entry |
| Delphinidin 3-O-glucosyl-glucoside | Not Available | PHUB001621 | 1621 | 627.155575958 | C27H31O17 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | WIIMVXRNTVGXEQ-LCENJUANSA-O | | 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 627.527 | 1.76e+00 g/l | 0.05 | -2.58 | InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -3.6789575975639743 | 6.366609429996295 | Onion | | | Show Entry |
| Delphinidin 3-O-rutinoside | Not Available | PHUB001622 | 1622 | 611.160661338 | C27H31O16 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | Delphinidin 3-glycosides; 3-O-[α-L-Rhamnopyranosyl-(1→6)-β-D-glucopyranoside]; Tulipanin | | PLKUTZNSKRWCCA-LTSKFBHWSA-O | 15674-58-5 | 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 611.528 | 1.16e+00 g/l | 0.66 | -2.74 | InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | -3.678957597563915 | 6.366609430323523 | Blackcurrant / Eggplant | Delphinidin 3-O-rutinoside | | Show Entry |
| Delphinidin 3-O-sambubioside | Not Available | PHUB001623 | 1623 | 597.145011274 | C26H29O16 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | TWYYVOVDSNRIJM-UHFFFAOYSA-O | | 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 597.501 | 1.38e+00 g/l | 0.08 | -2.66 | InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1 | OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O | -3.672687980513539 | 6.366606855198211 | | Delphinidin 3-O-sambubioside | | Show Entry |
| Delphinidin 3-O-xyloside | Not Available | PHUB001624 | 1624 | 435.092187852 | C20H19O11 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | WIEYMFHXYNRELM-DLVXIWMQSA-O | | 3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 435.36 | 5.77e-01 g/l | 0.81 | -2.91 | InChI=1S/C20H18O11/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26)/p+1/t15-,17-,18-,20-/m1/s1 | OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H]1O | -2.9811524252368704 | 6.36660985430888 | | | | Show Entry |
| Malvin | Not Available | PHUB001625 | 1625 | 655.186876087 | C29H35O17 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | Malvidine-3,5-diglucoside | | CILLXFBAACIQNS-NFDWDPSSSA-O | | 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 655.581 | 9.20e-01 g/l | -0.01 | -2.88 | InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19+,21-,22+,23?,24-,25-,26+,28-,29+/m1/s1 | [H]OC[C@H]1O[C@@H](OC2=CC(O[H])=CC3=[O+]C(=C(O[C@H]4O[C@@H](CO[H])[C@H](O[H])[C@@H](O[H])[C@@H]4O[H])C=C23)C2=CC(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C2)[C@H](O[H])C(O[H])[C@@H]1O[H] | -3.648395350416171 | 6.642099450990851 | | | | Show Entry |
| Peonidin | Not Available | PHUB001626 | 1626 | 301.070664559 | C16H13O6 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | XFDQJKDGGOEYPI-UHFFFAOYSA-O | | 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium | 301.273 | 2.38e-02 g/l | 2.61 | -4.15 | InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1 | COC1=CC(=CC=C1O)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2 | -4.90136353188422 | 6.0123365353908715 | | Peonidin glucuronide / Peonidin | | Show Entry |
| Malvidin 3-O-(6''-acetyl-galactoside) | Not Available | PHUB001627 | 1627 | 535.14461735 | C25H27O13 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | WGYWEDJQQFKGID-DEBZWXBRSA-O | | 3-{[(3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium | 535.477 | 2.46e-01 g/l | 1.18 | -3.37 | InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21-,22+,23-,25?/m1/s1 | COC1=CC(=CC(OC)=C1O)C1=C(OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1 | -3.6491028802268493 | 6.382928000076883 | | | | Show Entry |
| Malvidin 3-O-(6''-acetyl-glucoside) | Not Available | PHUB001628 | 1628 | 535.14461735 | C25H27O13 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | WGYWEDJQQFKGID-UHFFFAOYSA-O | | 3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium | 535.477 | 2.81e-01 g/l | 2.01 | -3.31 | InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1 | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2 | -3.6491028802268493 | 6.382928000076883 | | Malvidin 3-O-(6''-acetyl-glucoside) | | Show Entry |
| Malvidin 3-O-(6''-caffeoyl-glucoside) | Not Available | PHUB001629 | 1629 | 655.165746718 | C32H31O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | LIEHUFTYLLDHTI-FCOFYTSKSA-O | | 3-{[(3R,4S,5R,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium | 655.584 | 5.61e-02 g/l | 3.31 | -4.09 | InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32?/m1/s1 | [H][C@]1(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -3.6491103548953903 | 6.382279734884168 | | | | Show Entry |
| Malvidin 3-O-(6''-p-coumaroyl-glucoside) | Not Available | PHUB001630 | 1630 | 639.170832098 | C32H31O14 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | HXQOVGDXCHFLOP-UHFFFAOYSA-O | | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 639.585 | 3.04e-02 g/l | 3.41 | -4.35 | InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1 | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C(O)=CC(O)=C2 | -3.6491103548953903 | 6.3825093427252355 | | | | Show Entry |
| Malvidin 3-O-arabinoside | Not Available | PHUB001631 | 1631 | 463.123487981 | C22H23O11 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-tri; 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium(1+); 3-O-α-L-Arabinopyranoside; Malvidin 3-arabinoside | | ZWAAFZOEMBEAAF-YGUHJOONSA-O | 785047-89-4, 28500-04-1 | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 463.414 | 2.63e-01 g/l | 1.61 | -3.28 | InChI=1S/C22H22O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27)/p+1/t13-,18-,20+,22+/m0/s1 | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O | -3.5265985690834403 | 6.382931287057645 | Blueberry | Malvidin 3-O-arabinoside | | Show Entry |
| Malvidin 3-O-galactoside | Not Available | PHUB001632 | 1632 | 493.134052665 | C23H25O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxym; 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium(1+); 3-O-β-D-Galactopyranoside; Malvidin 3-galactoside; Primulin; Uliginosin | | PXUQTDZNOHRWLI-XSEKTIEYSA-O | 30113-37-2 | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 493.44 | 3.70e-01 g/l | 1.30 | -3.16 | InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1 | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -2.9810923799280262 | 6.3829279988198975 | Blueberry | Malvidin 3-O-galactoside | | Show Entry |
| Malvidin 3-O-glucoside | Not Available | PHUB001633 | 1633 | 493.134052665 | C23H25O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | PXUQTDZNOHRWLI-OXUVVOBNSA-O | | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 493.44 | 3.70e-01 g/l | 1.30 | -3.16 | InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1 | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.9810923799280262 | 6.3829279988198975 | | | | Show Entry |
| Pelargonin | Not Available | PHUB001634 | 1634 | 595.165746718 | C27H31O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | Pelargonidin 3,5-di-β-D-glucoside | | SLCKJKWFULXZBD-ZOTFFYTFSA-O | | 7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium | 595.529 | 1.20e+00 g/l | -0.03 | -2.72 | InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | -3.648395350416171 | 6.660003787521519 | | | | Show Entry |
| Pelargonidin 3-O-(6''-malonyl-glucoside) | Not Available | PHUB001635 | 1635 | 519.113317221 | C24H23O13 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside; pelargonidin 3-O-(6-O-malonyl-β-D-glucoside) | | XLZUBCUKXQFBKB-JZWLZXDTSA-O | 165070-68-8 | 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | 519.434 | 3.14e-01 g/l | 1.90 | -3.25 | InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1 | O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O | -3.6491030907183704 | 3.2955237885215536 | Strawberry | | | Show Entry |
| Pelargonidin 3-O-(6''-succinyl-glucoside) | Not Available | PHUB001636 | 1636 | 533.128967285 | C25H25O13 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | UBUSYXLSGMWUJJ-WVXUANQFSA-O | | 3-{[(2S,3R,4S,5R,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | 533.461 | 2.49e-01 g/l | 1.72 | -3.36 | InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1 | [H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -3.6491029757081344 | 3.661678289536958 | Strawberry | | | Show Entry |
| Pelargonidin 3-O-arabinoside | Not Available | PHUB001637 | 1637 | 403.102358612 | C20H19O9 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | BGOQMKHOLJPANL-LXZJYRNTSA-O | | 3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | 403.362 | 2.78e-01 g/l | 1.62 | -3.20 | InChI=1S/C20H18O9/c21-8-16-17(25)18(26)20(29-16)28-15-7-12-13(24)5-11(23)6-14(12)27-19(15)9-1-3-10(22)4-2-9/h1-7,16-18,20-21,25-26H,8H2,(H2-,22,23,24)/p+1/t16-,17+,18+,20+/m1/s1 | OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H](O)[C@H]1O | -2.9811524252368704 | 6.396818473386776 | | | | Show Entry |
| Pelargonidin 3-O-galactoside | Not Available | PHUB001638 | 1638 | 433.112923296 | C21H21O10 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | ABVCUBUIXWJYSE-CWVBCOCOSA-O | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 433.388 | 4.61e-01 g/l | 1.13 | -3.01 | InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17+,18+,19-,21+/m1/s1 | OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O | -2.9810923799280262 | 6.396818378835825 | | | | Show Entry |
| Pelargonidin 3-O-glucosyl-rutinoside | Not Available | PHUB001639 | 1639 | 741.22365552 | C33H41O19 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | YGSWCXGIDLPEGH-CUYVBVLOSA-O | | 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | 741.671 | 3.62e+00 g/l | -0.08 | -2.33 | InChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-32-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-29(18)12-2-4-13(35)5-3-12/h2-8,11,19-28,30-34,38-45H,9-10H2,1H3,(H2-,35,36,37)/p+1/t11-,19?,20+,21+,22+,23-,24+,25-,26-,27+,28-,30+,31+,32-,33+/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O | -3.676496932449043 | 6.3968149460864385 | | | | Show Entry |
| Pelargonidin 3-O-rutinoside | Not Available | PHUB001640 | 1640 | 579.170832098 | C27H31O14 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | IFYOHQQBIKDHFT-ASZXTAQUSA-O | | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 579.53 | 8.66e-01 g/l | 0.73 | -2.85 | InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | -3.6486860595724386 | 6.396817813952819 | Strawberry / Sweet cherry | Pelargonidin 3-O-rutinoside | | Show Entry |
| Pelargonidin 3-O-sambubioside | Not Available | PHUB001641 | 1641 | 565.155182034 | C26H29O14 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | NKUOSFBSKVBOJC-DYZYZCFYSA-O | | 3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | 565.503 | 9.32e-01 g/l | 0.39 | -2.81 | InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21-,22-,24-,25+,26+/m1/s1 | [H][C@]1(O)[C@H](O)CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O | -3.5265806826262494 | 6.396815373654077 | | | | Show Entry |
| Pelargonidin 3-O-sophoroside | Not Available | PHUB001642 | 1642 | 595.165746718 | C27H31O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | HASVPNDDKSXPGU-WGNLCONDSA-O | | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | 595.529 | 1.63e+00 g/l | 0.10 | -2.59 | InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 | OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -3.6483775957631734 | 6.396815323828055 | | Pelargonidin 3-O-sophoroside | | Show Entry |
| Peonidin 3-O-(6''-acetyl-galactoside) | Not Available | PHUB001643 | 1643 | 505.134052665 | C24H25O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | MBSKDCPWFSMEFD-NDUFDKTRSA-O | | 3-{[(3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium | 505.451 | 2.65e-01 g/l | 1.20 | -3.31 | InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24?/m1/s1 | COC1=C(O)C=CC(=C1)C1=C(OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1 | -3.6491028802268493 | 6.395525210601677 | | | | Show Entry |
| Melatonin | Not Available | PHUB001644 | 1644 | 232.121177763 | C13H16N2O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | N-acetyl-5-methoxy tryptamine | | DRLFMBDRBRZALE-UHFFFAOYSA-N | 73-31-4 | N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide | 232.283 | 1.43e-01 g/l | 1.42 | -3.21 | InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) | COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 | -1.5686177648392254 | 15.795496949109145 | Bell pepper (Capsicum annuum, mild varieties) / Coffee / Common walnut / Corn / Grape / Mustard / Pistachio / Red wine / Strawberry / Tart cherry / Tomato | 6-Sulfatoxymelatonin | | Show Entry |
| Peonidin 3-O-(6''-acetyl-glucoside) | Not Available | PHUB001645 | 1645 | 505.134052665 | C24H25O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | MBSKDCPWFSMEFD-KQWJERSKSA-O | | 3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium | 505.451 | 2.75e-01 g/l | 1.93 | -3.29 | InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20+,21+,22-,24-/m1/s1 | COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 | -3.6491028802268493 | 6.395525210601677 | | | | Show Entry |
| Peonidin 3-O-(6''-malonyl-glucoside) | Not Available | PHUB001646 | 1646 | 549.123881905 | C25H25O14 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | CKJPGRXYFVEMFF-WXOQYFMXSA-O | | 3-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium | 549.46 | 3.58e-01 g/l | 1.97 | -3.21 | InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18-,21+,22+,23-,25-/m1/s1 | COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 | -3.6491030907183712 | 3.2947376378224624 | | | | Show Entry |
| Isourolithin A | 3,9-dihydroxy-urolithin | PHUB001647 | 1647 | 228.042258738 | C13H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,9-dihydroxy-6H-benzo[c]chromen-6-one; 3,9-dihydroxy-urolithin | | WDGSXHQNUPZEHA-UHFFFAOYSA-N | 174023-48-4 | 3,9-dihydroxy-6H-benzo[c]chromen-6-one | 228.203 | 2.67e-01 g/l | 2.21 | -2.93 | InChI=1S/C13H8O4/c14-7-2-4-10-11(5-7)9-3-1-8(15)6-12(9)17-13(10)16/h1-6,14-15H | OC1=CC2=C(C=C1)C1=C(C=CC(O)=C1)C(=O)O2 | -6.085422647906853 | 7.544547827031298 | | Ellagic acid | | Show Entry |
| Isourolithin A-3-glucuronide | 9-hydroxy-urolithin-3-glucuronide | PHUB001648 | 1648 | 404.074346715 | C19H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,9-dihydroxy-urolithin-3-glucuronide; Isourolithin A-glucuronide | | AAJFARBDABAXSP-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-({9-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid | 404.327 | 1.93e+00 g/l | 0.54 | -2.32 | InChI=1S/C19H16O10/c20-7-1-3-10-11(5-7)9-4-2-8(6-12(9)28-18(10)26)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25) | OC1C(O)C(OC2=CC3=C(C=C2)C2=C(C=CC(O)=C2)C(=O)O3)OC(C1O)C(O)=O | -3.6868267697279618 | 3.1837155867362994 | | Ellagic acid | | Show Entry |
| Isourolithin B | Not Available | PHUB001649 | 1649 | 212.047344118 | C13H8O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | PQRKYQMDMPOUCW-UHFFFAOYSA-N | | 9-hydroxy-6H-benzo[c]chromen-6-one | 212.204 | 1.52e-01 g/l | 2.60 | -3.14 | InChI=1S/C13H8O3/c14-8-5-6-10-11(7-8)9-3-1-2-4-12(9)16-13(10)15/h1-7,14H | OC1=CC2=C(C=C1)C(=O)OC1=C2C=CC=C1 | -6.08552240330631 | 8.277578576080305 | | | | Show Entry |
| Peonidin 3-O-(6''-p-coumaroyl-glucoside) | Not Available | PHUB001650 | 1650 | 609.160267414 | C31H29O13 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | MFHMTMFSFNMTFQ-WLBBWBLESA-O | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 609.559 | 2.88e-02 g/l | 2.87 | -4.35 | InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27+,28+,29-,31?/m1/s1 | COC1=C(O)C=CC(=C1)C1=C(OC2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1 | -3.6491103548953903 | 6.395094237888899 | | | | Show Entry |
| Peonidin 3-O-arabinoside | Not Available | PHUB001651 | 1651 | 449.107837916 | C21H21O11 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)chromen; 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+); 3-O-α-L-Arabinopyranoside; Peonidin 3-arabinoside | | XYWFSSFJPFAYCA-BSOUQAEPSA-O | 27214-74-0 | 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 449.387 | 3.38e-01 g/l | 1.42 | -3.16 | InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1/t13-,18+,19-,21-/m1/s1 | COC1=CC(=CC(O)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O | -3.5265985690834403 | 6.394362066685298 | American cranberry / Cranberry / Cranberry juice | Peonidin 3-O-arabinoside | | Show Entry |
| Peonidin 3-O-galactoside | Not Available | PHUB001652 | 1652 | 463.123487981 | C22H23O11 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethy; 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+); 3-O-β-D-Galactopyranoside; Peonidin 3-galactoside | | ZZWPMFROUHHAKY-VRRLNDPFSA-O | 28148-89-2 | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 463.414 | 4.18e-01 g/l | 1.18 | -3.08 | InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18+,19+,20-,22-/m1/s1 | [H][C@]1(CO)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O | -2.9810923799280262 | 6.395525209261993 | American cranberry / Blueberry / Cranberry juice / Strawberry | Peonidin 3-O-galactoside | | Show Entry |
| Peonidin 3-O-glucoside | Not Available | PHUB001653 | 1653 | 463.123487981 | C22H23O11 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+); 3-O-β-D-Glucopyranoside; 3'-Methylcyanidin 3-glucoside; 3'-O-methylcyanidin 3-O-β-D-glucoside; 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl β-D-glucopyranoside; Oxycoccicyanin; Peonidin 3-glucoside; peonidin 3-O-β-D-glucoside | | ZZWPMFROUHHAKY-OUUKCGNVSA-O | 68795-37-9 | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 463.414 | 4.18e-01 g/l | 1.18 | -3.08 | InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1 | COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.9810923799280262 | 6.395525209261993 | American cranberry / Cranberry / Sweet cherry | | | Show Entry |
| Peonidin 3-O-rutinoside | Not Available | PHUB001654 | 1654 | 609.181396783 | C28H33O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | ONQVTPMFYSRRLL-DEVSUUPNSA-O | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 609.556 | 7.21e-01 g/l | 0.77 | -2.95 | InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20+,21-,22+,23-,24+,25+,27+,28+/m0/s1 | COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 | -3.6486860595724386 | 6.39552464605778 | Sweet cherry | | | Show Entry |
| Petunidin 3,5-O-diglucoside | Not Available | PHUB001655 | 1655 | 641.171226023 | C28H33O17 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | KLRABYJGMPNMSA-UHFFFAOYSA-O | | 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium | 641.554 | 1.30e+00 g/l | -0.12 | -2.72 | InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1 | COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2 | -3.648395411034516 | 6.66322482644105 | | | | Show Entry |
| Petunidin 3-O-(6''-acetyl-galactoside) | Not Available | PHUB001656 | 1656 | 521.128967285 | C24H25O13 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | GPUBWXUQPURXOQ-SKKXNPCDSA-O | | 3-{[(3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 521.45 | 4.00e-01 g/l | 1.22 | -3.14 | InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20+,21+,22-,24?/m1/s1 | [H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O | -3.6491028802268493 | 6.394358832746607 | | | | Show Entry |
| Petunidin 3-O-(6''-acetyl-glucoside) | Not Available | PHUB001657 | 1657 | 521.128967285 | C24H25O13 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | GPUBWXUQPURXOQ-BKSKZGTRSA-O | | 3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium | 521.45 | 3.80e-01 g/l | 1.85 | -3.17 | InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1 | [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -3.6491028802268493 | 6.394358832746607 | | | | Show Entry |
| Petunidin 3-O-(6''-p-coumaroyl-glucoside) | Not Available | PHUB001658 | 1658 | 625.155182034 | C31H29O14 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | KTFQEFWNLAUGAX-QINHOXNVSA-O | | 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 625.558 | 4.25e-02 g/l | 2.75 | -4.19 | InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27+,28+,29-,31?/m1/s1 | COC1=CC(=CC(O)=C1O)C1=C(OC2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1 | -3.6491103548953903 | 6.393929015361109 | | | | Show Entry |
| Petunidin 3-O-arabinoside | Not Available | PHUB001659 | 1659 | 449.107837916 | C21H21O11 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | (2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-tri; Petunidin 3-arabinoside | | XYWFSSFJPFAYCA-JRJNMRRASA-O | 679429-94-8 | 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 449.387 | 3.38e-01 g/l | 1.42 | -3.16 | InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1/t13-,18-,19-,21-/m1/s1 | [H][C@@]1(O)CO[C@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@]1([H])O | -3.5265985690834403 | 6.394362066685298 | Blueberry | Petunidin 3-O-arabinoside | | Show Entry |
| Petunidin 3-O-galactoside | Not Available | PHUB001660 | 1660 | 479.118402601 | C22H23O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | 2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5; 3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium(1+); 3-O-β-D-Galactopyranoside; Petunidin 3-galactoside | | CCQDWIRWKWIUKK-UHFFFAOYSA-O | 28500-02-9 | 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 479.413 | 5.57e-01 g/l | 1.04 | -2.97 | InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1 | COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2 | -2.9810923799280262 | 6.394358831401566 | Blueberry | Petunidin 3-O-galactoside | | Show Entry |
| Petunidin 3-O-glucoside | Not Available | PHUB001661 | 1661 | 479.118402601 | C22H23O12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | CCQDWIRWKWIUKK-QKYBYQKWSA-O | | 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 479.413 | 5.57e-01 g/l | 1.04 | -2.97 | InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1 | COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 | -2.9810923799280262 | 6.394358831401566 | | Petunidin 3-O-glucoside | | Show Entry |
| Petunidin 3-O-rhamnoside | Not Available | PHUB001662 | 1662 | 447.128573361 | C22H23O10 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | RDVXMVSDKLUVEL-UHFFFAOYSA-O | | 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1lambda4-chromen-1-ylium | 447.415 | 2.86e-01 g/l | 1.99 | -3.23 | InChI=1S/C22H22O10/c1-9-17(25)19(27)20(28)22(30-9)32-16-6-10-3-4-12(23)8-14(10)31-21(16)11-5-13(24)18(26)15(7-11)29-2/h3-9,17,19-20,22,25,27-28H,1-2H3,(H2-,23,24,26)/p+1 | COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=CC(O)=C2)C=C1OC1OC(C)C(O)C(O)C1O | -3.612200423945916 | 7.348940190752945 | | | | Show Entry |
| Petunidin 3-O-rutinoside | Not Available | PHUB001663 | 1663 | 595.165746718 | C27H31O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | USNPULRDBDVJAO-FXCAAIILSA-O | | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 595.529 | 8.95e-01 g/l | 0.66 | -2.85 | InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 | [H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.676496932449043 | 6.3883291566430795 | Sweet cherry | | | Show Entry |
| Pigment A | Not Available | PHUB001664 | 1664 | 609.160267414 | C31H29O13 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | QVDUZUIZMDYJSK-BGXVWEPQSA-O | | 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium | 609.559 | 7.81e-02 g/l | 2.93 | -3.92 | InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/p+1/t23-,26-,27+,28-,31+/m1/s1 | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2 | -2.981092382294645 | 4.721608543529207 | | | | Show Entry |
| Pinotin A | Not Available | PHUB001665 | 1665 | 625.155182034 | C31H29O14 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | RFTHDRVOYDHSOC-BGXVWEPQSA-O | | 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium | 625.558 | 1.04e-01 g/l | 2.63 | -3.80 | InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1 | [H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -2.981092382294645 | 4.721574416316801 | | | | Show Entry |
| Vitisin A | Not Available | PHUB001666 | 1666 | 561.123881905 | C26H25O14 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | QVULQDHVHOUFCX-AQFMKAHKSA-O | | 7-carboxy-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium | 561.471 | 3.50e-01 g/l | 2.05 | -3.23 | InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)29)23-24(40-26-22(32)21(31)20(30)17(8-27)39-26)11-7-16(25(33)34)37-12-5-10(28)6-13(38-23)18(11)12/h3-7,17,20-22,26-27,30-32H,8H2,1-2H3,(H2-,28,29,33,34)/p+1/t17-,20-,21+,22-,26+/m1/s1 | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC(O)=C2 | -2.981092382294645 | 2.0415718054260474 | | | | Show Entry |
| 1,4-Naphtoquinone | Not Available | PHUB001667 | 1667 | 158.036779433 | C10H6O2 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | FRASJONUBLZVQX-UHFFFAOYSA-N | | 1,4-dihydronaphthalene-1,4-dione | 158.156 | 8.31e-01 g/l | 1.61 | -2.28 | InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H | O=C1C=CC(=O)C2=CC=CC=C12 | -7.110814647299563 | | | | | Show Entry |
| 2,6-Dimethoxybenzoquinone | Not Available | PHUB001668 | 1668 | 168.042258738 | C8H8O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | OLBNOBQOQZRLMP-UHFFFAOYSA-N | | 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione | 168.148 | 7.05e+00 g/l | 0.36 | -1.38 | InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3 | COC1=CC(=O)C=C(OC)C1=O | -4.6529514732610515 | | | | | Show Entry |
| 3,4-Dihydroxyphenylglycol | Not Available | PHUB001669 | 1669 | 170.057908802 | C8H10O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | MTVWFVDWRVYDOR-UHFFFAOYSA-N | | 4-(1,2-dihydroxyethyl)benzene-1,2-diol | 170.164 | 1.67e+01 g/l | -0.72 | -1.01 | InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 | OCC(O)C1=CC(O)=C(O)C=C1 | -2.9774649407240963 | 9.20999409215474 | Olive, green | | | Show Entry |
| Aurasperone D | Not Available | PHUB001670 | 1670 | 556.136946973 | C31H24O10 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | DVSATZLPJVYIRI-UHFFFAOYSA-N | | 5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one | 556.523 | 4.54e-03 g/l | 4.28 | -5.09 | InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3 | COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(O)=C1)C1=C(OC)C2=C(O)C3=C(OC(C)=CC3=O)C=C2C=C1OC | -4.303291476365138 | 6.418039850344955 | | | | Show Entry |
| Bisdemethoxycurcumin | Bisdemethoxycurcumin | PHUB001671 | 1671 | 308.104858995 | C19H16O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | PREBVFJICNPEKM-YDWXAUTNSA-N | | (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione | 308.333 | 1.06e-02 g/l | 3.46 | -4.46 | InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ | OC1=CC=C(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1 | -4.648276198411537 | 8.698222489849178 | | Bisdemethoxycurcumin | | Show Entry |
| Chebulinic acid | Not Available | PHUB001672 | 1672 | 956.11309577 | C41H32O27 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | YGVHOSGNOYKRIH-FJPMMHPYSA-N | | 2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid | 956.68 | 2.36e+00 g/l | 2.92 | -2.61 | InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1 | [H][C@@]12[C@H](O)C(=O)OC3=C1C(=CC(O)=C3O)C(=O)O[C@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC(=O)[C@H]2CC(O)=O)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 | -4.781475397283797 | 3.158926682111319 | | | | Show Entry |
| Cinnamaldehyde | Not Available | PHUB001673 | 1673 | 132.057514878 | C9H8O | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | KJPRLNWUNMBNBZ-QPJJXVBHSA-N | | (2E)-3-phenylprop-2-enal | 132.162 | 4.09e-01 g/l | 2.00 | -2.51 | InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ | O=C\C=C\C1=CC=CC=C1 | -4.439447314621728 | | Cinnamon | | | Show Entry |
| Demethoxycurcumin | Demethoxycurcumin | PHUB001674 | 1674 | 338.11542368 | C20H18O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | Desmethoxycurcumin | | HJTVQHVGMGKONQ-LUZURFALSA-N | | (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione | 338.359 | 6.73e-03 g/l | 3.54 | -4.70 | InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+ | COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)=CC=C1O | -4.477476498942375 | 8.849461623816573 | | Demethoxycurcumin | | Show Entry |
| Demethyloleuropein | Not Available | PHUB001675 | 1675 | 526.168641026 | C24H30O13 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | HKVGJQVJNQRJPO-OIXVIMQBSA-N | | (3Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid | 526.491 | 1.06e+00 g/l | 0.53 | -2.70 | InChI=1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2- | C\C=C1/C(OC2OC(CO)C(O)C(O)C2O)OC=C(C1CC(=O)OCCC1=CC(O)=C(O)C=C1)C(O)=O | -2.9810849052288235 | 3.985780111005773 | Olive, black / Olive, green | | | Show Entry |
| Dillapiole | Not Available | PHUB001676 | 1676 | 222.089208931 | C12H14O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | LIKYNOPXHGPMIH-UHFFFAOYSA-N | | 4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole | 222.24 | 6.46e-01 g/l | 2.33 | -2.54 | InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3 | COC1=C(OC)C(CC=C)=CC2=C1OCO2 | -4.401145947371453 | | | | | Show Entry |
| Fucofuroeckol B | Not Available | PHUB001677 | 1677 | 478.053611271 | C24H14O11 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | RGNBIKVVGUORSW-UHFFFAOYSA-N | | 19-(3,5-dihydroxyphenoxy)-10,14,21-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-2,5,7,16,18-pentol | 478.365 | 6.05e-01 g/l | 3.56 | -2.90 | InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H | OC1=CC(O)=C2C(OC3=CC4=C(OC5=C(O4)C(O)=CC(O)=C5OC4=CC(O)=CC(O)=C4)C(O)=C23)=C1 | -2.8269362708293007 | 6.8545097742129455 | | | | Show Entry |
| Gentisin | Not Available | PHUB001678 | 1678 | 258.052823422 | C14H10O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | XOXYHGOIRWABTC-UHFFFAOYSA-N | | 1,7-dihydroxy-3-methoxy-9H-xanthen-9-one | 258.229 | 2.29e-01 g/l | 2.80 | -3.05 | InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3 | COC1=CC(O)=C2C(=O)C3=CC(O)=CC=C3OC2=C1 | -3.726859351280583 | 8.263553267404538 | | | | Show Entry |
| Isogentisin | Not Available | PHUB001679 | 1679 | 258.052823422 | C14H10O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | FVIYCYAHKMJVJK-UHFFFAOYSA-N | | 1,3-dihydroxy-7-methoxy-9H-xanthen-9-one | 258.229 | 2.34e-01 g/l | 2.84 | -3.04 | InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3 | COC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1 | -3.724115845427445 | 7.547897263384937 | | | | Show Entry |
| Juglone | Not Available | PHUB001680 | 1680 | 174.031694053 | C10H6O3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | KQPYUDDGWXQXHS-UHFFFAOYSA-N | | 5-hydroxy-1,4-dihydronaphthalene-1,4-dione | 174.155 | 2.09e+00 g/l | 1.93 | -1.92 | InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H | OC1=CC=CC2=C1C(=O)C=CC2=O | -5.638911941293625 | 8.292097086921276 | | | | Show Entry |
| Lupulone | Not Available | PHUB001681 | 1681 | 414.277009704 | C26H38O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | LSDULPZJLTZEFD-UHFFFAOYSA-N | 468-28-0 | 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one | 414.586 | 9.12e-03 g/l | 4.34 | -4.66 | InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3 | CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O | -6.144215930711307 | 4.96432973444288 | Beer | | | Show Entry |
| Myristicin | Not Available | PHUB001682 | 1682 | 192.078644246 | C11H12O3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | BNWJOHGLIBDBOB-UHFFFAOYSA-N | | 4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole | 192.214 | 8.28e-01 g/l | 2.47 | -2.37 | InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3 | COC1=CC(CC=C)=CC2=C1OCO2 | -4.538876091827281 | | | | | Show Entry |
| Oleoside 11-methylester | Not Available | PHUB001683 | 1683 | 404.131861593 | C17H24O11 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | XSCVKBFEPYGZSL-NBLOLSIESA-N | | 2-[(2S,3Z,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid | 404.368 | 9.83e+00 g/l | -1.32 | -1.61 | InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3-/t8-,10+,12+,13-,14+,16-,17-/m0/s1 | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)[C@@H]1CC(O)=O | -2.9810849052288235 | 3.865534259711027 | Olive, green | | | Show Entry |
| Oleoside dimethylester | Not Available | PHUB001684 | 1684 | 418.147511657 | C18H26O11 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | KYVUMEGNMQDSHO-VQQRNZRFSA-N | | methyl (2S,3Z,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate | 418.395 | 6.17e+00 g/l | -0.74 | -1.83 | InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-/t9-,11+,13+,14-,15+,17-,18?/m0/s1 | COC(=O)C[C@H]1\C(=C\C)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC | -2.9810849052288235 | 12.204412619072176 | | | | Show Entry |
| Oleuropein-aglycone | Not Available | PHUB001685 | 1685 | 378.131467668 | C19H22O8 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | oleuropein aglycone | | BIWKXNFEOZXNLX-BASWHVEKSA-N | 31773-95-2 | methyl (3Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate | 378.377 | 4.20e-02 g/l | 2.16 | -3.95 | InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3- | COC(=O)C1=COC(O)\C(=C/C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1 | -4.209793447953245 | 9.283318444841122 | Olive oil / Olive, black | | | Show Entry |
| Phlorin | Not Available | PHUB001686 | 1686 | 286.10525292 | C13H18O7 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | XQHXAOBGHLLCBT-ODLWRBBISA-N | 26660-92-4 | (2S,4R,6R)-4-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol | 286.28 | 1.59e+01 g/l | -1.20 | -1.25 | InChI=1S/C13H18O7/c14-5-6-1-10(12(18)13(19)11(6)17)20-9-3-7(15)2-8(16)4-9/h2-4,6,10-19H,1,5H2/t6-,10-,11?,12?,13+/m1/s1 | OC[C@H]1C[C@@H](OC2=CC(O)=CC(O)=C2)C(O)[C@@H](O)C1O | -2.6322794435742285 | 9.214071400887553 | Grapefruit juice / Orange juice | | | Show Entry |
| Piperonal | Not Available | PHUB001687 | 1687 | 150.031694053 | C8H6O3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | SATCULPHIDQDRE-UHFFFAOYSA-N | | 2H-1,3-benzodioxole-5-carbaldehyde | 150.133 | 8.28e+00 g/l | 0.79 | -1.26 | InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 | [H]C(=O)C1=CC2=C(OCO2)C=C1 | -4.748857576577568 | | | | | Show Entry |
| 5-Heneicosenylresorcinol | 2-henicos-1-enylbenzene-1,3-diol | PHUB001688 | 1688 | 402.349780721 | C27H46O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | XCCWOQKGKACPQL-BQYQJAHWSA-N | | 5-[(14E)-henicos-14-en-1-yl]benzene-1,3-diol | 402.663 | | | | InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h7-8,22-24,28-29H,2-6,9-21H2,1H3/b8-7+ | CCCCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Rye | 5-n-(16-Heneicosenyl)-resorcinol glucuronide / 5-heneicosenylresorcinol sulfate / 5-Heneicosylresorcinol glucuronide / 5-Heneicosenylresorcinol / 5-(Henei-12Z,15Z-cosadienyl)-resorcinol glucuronide | | Show Entry |
| 1-Acetoxypinoresinol | Not Available | PHUB001691 | 1694 | 416.147117733 | C22H24O8 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | NATDFORNCKZPCI-FPHUIIFBSA-N | | (1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate | 416.426 | 7.88e-02 g/l | 2.53 | -3.72 | InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1 | COC1=C(O)C=CC(=C1)[C@H]1OC[C@@]2(OC(C)=O)[C@@H]1CO[C@@H]2C1=CC(OC)=C(O)C=C1 | -3.819292475461211 | 9.608473826521905 | Olive oil | | | Show Entry |
| Ligstroside-aglycone | Not Available | PHUB001692 | 1695 | | | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | p-HPEA-Elenolic acid | | | | | | | | | | | | | Olive oil | | | Show Entry |
| Ligstroside | Not Available | PHUB001694 | 1697 | 524.18937647 | C25H32O12 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | p-HPEA-Elenolic acid glucoside | | GMQXOLRKJQWPNB-INPORNBYSA-N | | methyl 3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate | 524.519 | 7.24e-01 g/l | 0.77 | -2.86 | InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21-,22-,24?,25+/m1/s1 | [H]C(C)=C1C([H])(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)C1([H])CC(=O)OCCC1=CC=C(O)C=C1 | -2.9810849052288235 | 9.502876651956331 | Olive oil | | | Show Entry |
| Secoisolariciresinol di-O-glucoside | Not Available | PHUB001695 | 1698 | 686.278585401 | C32H46O16 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | SBVBJPHMDABKJV-PGCJWIIOSA-N | | (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 686.704 | 8.45e-01 g/l | -0.28 | -2.91 | InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1 | COC1=C(O)C=CC(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC(OC)=C(O)C=C2)=C1 | -3.648377298779328 | 9.958288819175213 | | | | Show Entry |
| 7-Hydroxymatairesinol | Not Available | PHUB001696 | 1699 | 374.136553048 | C20H22O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | ZZSOKNNVDKKSDE-LPHKOSDUSA-N | | (4R)-3-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one | 374.389 | 3.67e-02 g/l | 2.00 | -4.01 | InChI=1S/C20H22O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18-19,21-23H,7,10H2,1-2H3/t13-,18?,19+/m0/s1 | COC1=CC(C[C@H]2COC(=O)C2[C@H](O)C2=CC=C(O)C(OC)=C2)=CC=C1O | -3.2736705554452006 | 9.626846763883268 | | 7-Hydroxymatairesinol / Enterolactone | | Show Entry |
| 7-Hydroxysecoisolariciresinol | Not Available | PHUB001697 | 1700 | 378.167853177 | C20H26O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | VPDBTIFHPUYJJJ-HGUAOMBGSA-N | | (2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol | 378.421 | 7.87e-02 g/l | 1.29 | -3.68 | InChI=1S/C20H26O7/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3/t14-,15-,20?/m0/s1 | COC1=CC(C[C@@H](CO)[C@H](CO)C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O | -2.6052383630667055 | 9.751463380539823 | | | | Show Entry |
| Hydroxytyrosol | 2-(3',4'-dihydroxyphenyl)ethanol | PHUB001698 | 1701 | 154.062994182 | C8H10O3 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 2-(3,4-hydroxyphenyl)ethanol; 3,4-DHPEA; 3,4-dihydroxyphenethyl alcohol; 3,4-dihydroxyphenylethanol; 3'-hydroxytyrosol; 4-(2-hydroxyethyl)-1,2-benzenediol; DOPET; homoprotocatechuyl alcohol | | JUUBCHWRXWPFFH-UHFFFAOYSA-N | 10597-60-1 | 4-(2-hydroxyethyl)benzene-1,2-diol | 154.165 | 1.74e+01 g/l | 0.13 | -0.95 | InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 | OCCC1=CC=C(O)C(O)=C1 | -2.4099441681107265 | 9.44823645704384 | Olive, black / Olive, green | Hydroxytyrosol acetate sulfate / Hydroxytyrosol 4'-sulfate / Hydroxytyrosol 4'-glucuronide / Hydroxytyrosol glucuronide / 3-Hydroxybenzoic acid / Hydroxytyrosol sulfate / Homovanillic acid sulfate / 4'-Hydroxyphenylacetic acid / Hydroxytyrosol 4′-glucuronide / Hydroxytyrosol 3'-glucuronide / Hydroxytyrosol 3'-sulfate / Homovanillic alcohol glucuronide / Hydroxytyrosol sulfoglucuronide | | Show Entry |
| 3,4-DHPEA-EA | Not Available | PHUB001699 | 1702 | 378.131467668 | C19H22O8 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 3,4-DHPEA-Elenolic acid mono-aldehyde; Oleuropein-aglycone mono-aldehyde | | BIWKXNFEOZXNLX-SQOYHTLWSA-N | | methyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate | 378.377 | 4.20e-02 g/l | 2.16 | -3.95 | InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-/t13-,19+/m0/s1 | COC(=O)C1=CO[C@@H](O)\C(=C/C)[C@@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1 | -4.209793447953245 | 9.283318444841122 | Olive oil / Olive, black / Olive, green | 3,4-DHPEA-EA glucuronide | | Show Entry |
| 3,4-DHPEA-EDA | Not Available | PHUB001700 | 1703 | 320.125988364 | C17H20O6 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 3,4-DHPEA-Elenolic acid Di-Aldehyde; Oleuropein-aglycone di-aldehyde | | XLPXUPOZUYGVPD-XNJYKOPJSA-N | | 2-(3,4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate | 320.341 | 4.15e-02 g/l | 2.71 | -3.89 | InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+ | [H]\C(C)=C(\C=O)C(CC=O)CC(=O)OCCC1=CC(O)=C(O)C=C1 | -4.405819355400649 | 9.284725973178936 | Olive oil | 3,4-DHPEA-EDA glucuronide | | Show Entry |
| p-HPEA-EDA | Not Available | PHUB001701 | 1704 | 304.131073744 | C17H20O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | Ligstroside-aglycone di-aldehyde; p-HPEA-Elenolic acid Di-Aldehyde | | VPOVFCBNUOUZGG-VVHNFQOZSA-N | | 2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate | 304.342 | 1.56e-02 g/l | 2.95 | -4.29 | InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2- | [H]\C(C)=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1 | -4.4058193553500145 | 9.503740968057729 | Olive oil | | | Show Entry |
| p-HPEA-EA | Not Available | PHUB001702 | 1705 | 304.131073744 | C17H20O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | Ligstroside-aglycone mono-aldehyde; p-HPEA-Elenolic acid mono-Aldehyde | | VPOVFCBNUOUZGG-VVHNFQOZSA-N | | 2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate | 304.342 | 1.56e-02 g/l | 2.95 | -4.29 | InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2- | [H]\C(C)=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1 | -4.4058193553500145 | 9.503740968057729 | Olive oil | | | Show Entry |
| 16-O-Methylkahweol | Not Available | PHUB001703 | 1706 | 328.203844762 | C21H28O3 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | OHVRXOLZRGEGJQ-GVOJMRIRSA-N | | [(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methanol | 328.452 | 6.92e-03 g/l | 3.73 | -4.68 | InChI=1S/C21H28O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h6-8,10,14,16,18,22H,3-5,9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1 | CO[C@]1(CO)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C=CC2=C(C=CO2)[C@H]1CC3 | -2.7744782844910354 | 14.358205734399512 | Green robusta coffee / Robusta coffee | | | Show Entry |
| p-Methoxycinnamaldehyde | Not Available | PHUB001704 | 1707 | 162.068079562 | C10H10O2 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | AXCXHFKZHDEKTP-NSCUHMNNSA-N | | (2E)-3-(4-methoxyphenyl)prop-2-enal | 162.188 | 2.78e-01 g/l | 2.06 | -2.77 | InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+ | COC1=CC=C(\C=C\C=O)C=C1 | -4.214982657476348 | | | | | Show Entry |
| Rubrofusarin | Not Available | PHUB001705 | 1708 | 272.068473486 | C15H12O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | FPNKCZKRICBAKG-UHFFFAOYSA-N | | 5,6-dihydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one | 272.256 | 1.46e-01 g/l | 2.90 | -3.27 | InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3 | COC1=CC(O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1 | -4.7206571568671425 | 6.824094816742412 | | | | Show Entry |
| Safrole | Not Available | PHUB001706 | 1709 | 162.068079562 | C10H10O2 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | ZMQAAUBTXCXRIC-UHFFFAOYSA-N | | 5-(prop-2-en-1-yl)-2H-1,3-benzodioxole | 162.188 | 1.24e+00 g/l | 2.23 | -2.12 | InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 | C=CCC1=CC2=C(OCO2)C=C1 | -4.741508932190474 | | | | | Show Entry |
| Butein | Not Available | PHUB001708 | 1711 | 272.068473486 | C15H12O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | AYMYWHCQALZEGT-ORCRQEGFSA-N | | (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one | 272.256 | 7.38e-02 g/l | 2.61 | -3.57 | InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ | OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1 | -6.304198198345333 | 7.110531623615194 | | | | Show Entry |
| (-)-Phaseollidin | Not Available | PHUB001709 | 1712 | 324.136159124 | C20H20O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | OFWYIUYVHYPQNX-JXFKEZNVSA-N | | (1R,10R)-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-5,14-diol | 324.376 | 2.79e-02 g/l | 3.79 | -4.06 | InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 | [H][C@@]12COC3=CC(O)=CC=C3[C@]1([H])OC1=C(CC=C(C)C)C(O)=CC=C21 | -4.592245665846581 | 9.087967627298111 | | | | Show Entry |
| (-)-Phaseollin | Not Available | PHUB001710 | 1713 | 322.12050906 | C20H18O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | LWTDZKXXJRRKDG-KXBFYZLASA-N | | (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol | 322.36 | 7.00e-03 g/l | 4.14 | -4.66 | InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 | [H][C@@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC1=C2C=CC2=C1C=CC(C)(C)O2 | -4.422821909752098 | 9.420753775266402 | | | | Show Entry |
| (-)-Phaseollinisoflavan | Not Available | PHUB001711 | 1714 | 324.136159124 | C20H20O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | UUJBHSNXZMGYBT-ZDUSSCGKSA-N | | 6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-2H-chromen-5-ol | 324.376 | 1.19e-02 g/l | 3.77 | -4.43 | InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 | [H][C@]1(COC2=C(C1)C=CC(O)=C2)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1 | -4.57964421964058 | 9.43811666002344 | | | | Show Entry |
| (-)-Variabilin | Not Available | PHUB001712 | 1715 | 300.099773615 | C17H16O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | VVPGAJNPGZZNBM-SJORKVTESA-N | | (1R,10R)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaen-10-ol | 300.31 | 1.48e-01 g/l | 2.82 | -3.31 | InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1 | [H][C@]12OC3=C(C=CC(OC)=C3)[C@@]1(O)COC1=C2C=CC(OC)=C1 | -4.094838800814623 | 12.036948329184675 | | | | Show Entry |
| Cyclokievitone | Not Available | PHUB001713 | 1716 | 354.1103383 | C20H18O6 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | AWLFGFDTGPLHKG-UHFFFAOYSA-N | | 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one | 354.358 | 2.57e-02 g/l | 3.50 | -4.14 | InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3 | CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O | -4.6328361189457175 | 8.667837305047259 | | | | Show Entry |
| Glycinol | Not Available | PHUB001714 | 1717 | 272.068473486 | C15H12O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | QMXOFBXZEKTJIK-LSDHHAIUSA-N | | (1S,10S)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol | 272.256 | 8.45e-01 g/l | 1.57 | -2.51 | InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1 | [H][C@@]12OC3=C(C=CC(O)=C3)[C@]1(O)COC1=C2C=CC(O)=C1 | -4.0930748643338415 | 9.104196321979753 | | | | Show Entry |
| Pisatin | Not Available | PHUB001715 | 1718 | 314.079038171 | C17H14O6 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | LZMRDTLRSDRUSU-SJORKVTESA-N | | (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol | 314.293 | 7.67e-01 g/l | 1.75 | -2.61 | InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1 | [H][C@]12OC3=CC4=C(OCO4)C=C3[C@@]1(O)COC1=C2C=CC(OC)=C1 | -4.121902870524451 | 11.975073455591103 | | | | Show Entry |
| Dehydrocafestol | Not Available | PHUB001716 | 1719 | 298.193280077 | C20H26O2 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | JNDHLTWPNCPVFH-UHFFFAOYSA-N | | {12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol | 298.426 | 8.67e-03 g/l | 4.20 | -4.54 | InChI=1S/C20H26O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h6,9,11,13,16,18,21H,2-5,7-8,10,12H2,1H3 | CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3 | -1.825673622405368 | 17.097540830853617 | Roasted coffee | | | Show Entry |
| Dehydrokahweol | Not Available | PHUB001717 | 1720 | 296.177630013 | C20H24O2 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | NHWSMZVXULVGOK-UHFFFAOYSA-N | | {12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10,17-tetraen-17-yl}methanol | 296.41 | 9.38e-03 g/l | 4.41 | -4.50 | InChI=1S/C20H24O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h5-7,9,11,13,16,18,21H,2-4,8,10,12H2,1H3 | CC12C=CC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3 | -1.831088474541819 | 17.09754078224996 | Arabica coffee / Roasted coffee | | | Show Entry |
| 7-Oxomatairesinol | Not Available | PHUB001718 | 1721 | 372.120902984 | C20H20O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | IHQUAAXBXPJDEX-FVRDMJKUSA-N | | (4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one | 372.373 | 1.82e-02 g/l | 3.17 | -4.31 | InChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18,21-22H,7,10H2,1-2H3/t13-,18?/m0/s1 | COC1=CC(C[C@H]2COC(=O)C2C(=O)C2=CC=C(O)C(OC)=C2)=CC=C1O | -4.592832609798388 | 8.212630456465616 | | | | Show Entry |
| Anhydro-secoisolariciresinol | Not Available | PHUB001719 | 1722 | 344.162373873 | C20H24O5 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | ROGUIJKVZZROIQ-UHFFFAOYSA-N | | 4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol | 344.407 | 1.35e-02 g/l | 3.13 | -4.41 | InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3 | COC1=CC(CC2COCC2CC2=CC(OC)=C(O)C=C2)=CC=C1O | -3.99839946144319 | 9.963158766241396 | | | | Show Entry |
| Arctigenin | Not Available | PHUB001720 | 1723 | 372.157288493 | C21H24O6 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | NQWVSMVXKMHKTF-JKSUJKDBSA-N | | (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one | 372.417 | 1.06e-02 g/l | 3.20 | -4.54 | InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 | COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC | -4.414892891268763 | 9.945546155194782 | | | | Show Entry |
| Conidendrin | Not Available | PHUB001721 | 1724 | 356.125988364 | C20H20O6 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | CAYMSCGTKZIVTN-PJIJBLCYSA-N | | (3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one | 356.374 | 1.94e-02 g/l | 2.68 | -4.26 | InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1 | COC1=CC2=C(C=C1O)[C@H]([C@@H]1COC(=O)[C@@H]1C2)C1=CC=C(O)C(OC)=C1 | -4.590109739506539 | 9.587003085502715 | | | | Show Entry |
| Cyclolariciresinol | Not Available | PHUB001722 | 1725 | 360.157288493 | C20H24O6 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | OGFXBIXJCWAUCH-KPHUOKFYSA-N | | (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol | 360.406 | 2.74e-02 g/l | 1.79 | -4.12 | InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1 | COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1 | -2.603686461041046 | 9.83820407739868 | | | | Show Entry |
| Dimethylmatairesinol | Not Available | PHUB001723 | 1726 | 386.172938557 | C22H26O6 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | SNAOLIMFHAAIER-DLBZAZTESA-N | | (3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one | 386.444 | 3.17e-03 g/l | 4.04 | -5.09 | InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3/t16-,17+/m0/s1 | COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(OC)C=C2)C=C1 | -4.290603827427645 | | | | | Show Entry |
| Episesaminol | Not Available | PHUB001725 | 1728 | 370.10525292 | C20H18O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | KQRXQIPRDKVZPW-ICCDWZQGSA-N | | 6-[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol | 370.357 | 3.53e-01 g/l | 1.98 | -3.02 | InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20-/m0/s1 | [H][C@]12CO[C@@H](C3=CC4=C(OCO4)C=C3O)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1 | -3.7751975564756726 | 9.352988645058153 | | | | Show Entry |
| Isohydroxymatairesinol | Not Available | PHUB001726 | 1729 | 374.136553048 | C20H22O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | BTXZSJTULWTSJG-BIENJYKASA-N | | (3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one | 374.389 | 3.17e-02 g/l | 2.06 | -4.07 | InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)22)7-13-14(10-21)19(27-20(13)24)12-4-6-16(23)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1 | [H][C@@]1(CO)[C@H](OC(=O)[C@]1([H])CC1=CC(OC)=C(O)C=C1)C1=CC=C(O)C(OC)=C1 | -2.6472200518764515 | 9.626466651515488 | | | | Show Entry |
| Isolariciresinol | Not Available | PHUB001727 | 1730 | 360.157288493 | C20H24O6 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | OGFXBIXJCWAUCH-KPHUOKFYSA-N | | (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol | 360.406 | 2.74e-02 g/l | 1.79 | -4.12 | InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1 | COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1 | -2.603686461041046 | 9.83820407739868 | | | | Show Entry |
| Lariciresinol-sesquilignan | Not Available | PHUB001728 | 1731 | 556.230847359 | C30H36O10 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | MWGNJVCCJCKLGJ-UHFFFAOYSA-N | | 1-(4-hydroxy-3-methoxyphenyl)-2-(4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)propane-1,3-diol | 556.608 | 1.32e-02 g/l | 2.46 | -4.63 | InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3 | COC1=CC(CC2COC(C2CO)C2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O | -2.6393326877072285 | 9.749884254914544 | | | | Show Entry |
| Medioresinol | Not Available | PHUB001729 | 1732 | 388.152203113 | C21H24O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | VJOBNGRIBLNUKN-ITZZLVQVSA-N | | 4-[(3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol | 388.416 | 3.95e-02 g/l | 2.26 | -3.99 | InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21?/m0/s1 | [H][C@]12COC(C3=CC(OC)=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1 | -3.7713642401065877 | 9.207220513876575 | | | | Show Entry |
| Nortrachelogenin | Not Available | PHUB001730 | 1733 | 374.136553048 | C20H22O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | ZITBJWXLODLDRH-XOBRGWDASA-N | | (3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one | 374.389 | 2.75e-02 g/l | 1.88 | -4.13 | InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1 | COC1=C(O)C=CC(C[C@H]2COC(=O)[C@]2(O)CC2=CC(OC)=C(O)C=C2)=C1 | -4.1112111780119625 | 9.641583479050139 | | | | Show Entry |
| Secoisolariciresinol-sesquilignan | Not Available | PHUB001731 | 1734 | 558.246497424 | C30H38O10 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | XPALWKWOFOYYIV-UHFFFAOYSA-N | | 2-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol | 558.624 | 7.62e-03 g/l | 2.65 | -4.86 | InChI=1S/C30H38O10/c1-37-26-12-18(4-7-23(26)34)10-21(15-31)22(16-32)11-19-5-9-25(28(13-19)39-3)40-29(17-33)30(36)20-6-8-24(35)27(14-20)38-2/h4-9,12-14,21-22,29-36H,10-11,15-17H2,1-3H3 | COC1=CC(CC(CO)C(CO)CC2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O | -2.603209193350369 | 9.750029058840676 | | | | Show Entry |
| Sesamin | Not Available | PHUB001732 | 1735 | 354.1103383 | C20H18O6 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | PEYUIKBAABKQKQ-AFHBHXEDSA-N | | 5-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole | 354.358 | 2.24e-02 g/l | 2.25 | -4.20 | InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 | [H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1 | -3.7750497381707224 | | | Sesamin | | Show Entry |
| Sesaminol | Not Available | PHUB001733 | 1736 | 370.10525292 | C20H18O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | KQRXQIPRDKVZPW-ZACCDXADSA-N | | 6-[(1S,4S)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol | 370.357 | 3.53e-01 g/l | 1.98 | -3.02 | InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12?,13?,19-,20-/m1/s1 | OC1=CC2=C(OCO2)C=C1[C@H]1OCC2C1CO[C@@H]2C1=CC2=C(OCO2)C=C1 | -3.7751975564756726 | 9.352988645058153 | | | | Show Entry |
| Sesamol | Not Available | PHUB001734 | 1737 | 138.031694053 | C7H6O3 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | LUSZGTFNYDARNI-UHFFFAOYSA-N | | 2H-1,3-benzodioxol-5-ol | 138.122 | 7.73e+01 g/l | 0.89 | -0.25 | InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 | OC1=CC2=C(OCO2)C=C1 | -4.739368744943291 | 9.794858956698127 | | | | Show Entry |
| Sesamolin | Not Available | PHUB001735 | 1738 | 370.10525292 | C20H18O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | ZZMNWJVJUKMZJY-AFHBHXEDSA-N | | 5-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole | 370.357 | 1.02e-01 g/l | 2.21 | -3.56 | InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 | [H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC2=C(OCO2)C=C1 | -3.7968570256106493 | | | | | Show Entry |
| Sesamolinol | Not Available | PHUB001736 | 1739 | 372.120902984 | C20H20O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | OJVGWDJIYBTWDS-AFHBHXEDSA-N | | 4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol | 372.373 | 1.08e-01 g/l | 2.15 | -3.54 | InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1 | [H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC(OC)=C(O)C=C1 | -3.8123993276641217 | 10.277612395629701 | | | | Show Entry |
| Syringaresinol | Not Available | PHUB001737 | 1740 | 418.162767797 | C22H26O8 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | KOWMJRJXZMEZLD-UHFFFAOYSA-N | | 4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol | 418.442 | 4.79e-02 g/l | 2.23 | -3.94 | InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3 | COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1 | -3.7414184111188975 | 9.001968892253409 | | | | Show Entry |
| Todolactol A | Not Available | PHUB001738 | 1741 | 376.152203113 | C20H24O7 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | VUKYFJWPBAAZAU-UHFFFAOYSA-N | | 4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol | 376.405 | 1.25e-01 g/l | 1.26 | -3.48 | InChI=1S/C20H24O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19-24H,7,10H2,1-2H3 | COC1=CC(CC2C(O)OCC2C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O | -3.194543433751257 | 9.746164413621205 | | | | Show Entry |
| Sitosterol | Not Available | PHUB001740 | 1743 | 414.38616623 | C29H50O | Terpenoids | Phytosterols | Not Available | Not Available | Not Available | Not Available | (-)-β-Sitosterol; 22,23-Dihydrostigmasterol; 24α-Ethylcholesterol; Azuprostat; Cupreol; Nimbosterol; Triastonal; α-Dihydrofucosterol; β-Sitosterin | | KZJWDPNRJALLNS-VJSFXXLFSA-N | 83-46-5 | (1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol | 414.718 | 1.84e-05 g/l | 7.27 | -7.35 | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C | -1.397243770292629 | 18.20428950550382 | Roasted coffee | | | Show Entry |
| Trilobatin | Not Available | PHUB001741 | 1744 | 422.121296908 | C20H22O10 | Polyphenols | Flavonoids | Dihydrochalcones | Not Available | Not Available | Not Available | p-Phloridzin; p-Phlorizin; phloretin 4'-glucoside | | HNSCHTXMUKISFH-UHZRXMQZSA-N | 4192-90-9 | 1-(2,6-dihydroxy-4-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one | 422.386 | 1.51e+00 g/l | 0.57 | -2.45 | InChI=1S/C20H22O10/c21-10-4-1-9(2-5-10)3-6-12(22)15-13(23)7-11(8-14(15)24)29-20-18(27)16(25)17(26)19(28)30-20/h1-2,4-5,7-8,16-21,23-28H,3,6H2/t16-,17-,18+,19-,20+/m0/s1 | O[C@H]1O[C@@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | -3.711791025098537 | 8.747677602811091 | Strawberry | | | Show Entry |
| Punicalagin | Not Available | PHUB001742 | 1745 | 1084.066539502 | C48H28O30 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | HDP-gallagyl-hexoside | | BFMMRDUWGRKGNX-UHFFFAOYSA-N | | 3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde | 1084.722 | 1.90e+00 g/l | 3.28 | -2.76 | InChI=1S/C48H28O30/c49-5-16-40(76-46(70)20-7(1-11(50)30(58)34(20)62)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)9-3-13(52)28(56)32(60)18(9)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)19-10(45(69)75-39)4-14(53)29(57)33(19)61/h1-5,15-16,39-40,50-66H,6H2 | OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(O)C(O)=C(O)C=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C=O | -4.352338578212109 | 4.3196457126570085 | Pomegranate / Pomegranate juice | Ellagic acid | | Show Entry |
| (-)-Epicatechin-5-O-glucuronide | Not Available | PHUB001743 | 1746 | 466.111126148 | C21H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | KGLMKAPOVXBIJB-FVNRAWLNSA-N | | 6-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 466.395 | 2.92e+00 g/l | 0.01 | -2.20 | InChI=1S/C21H22O12/c22-8-4-13-9(6-12(25)18(31-13)7-1-2-10(23)11(24)3-7)14(5-8)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15?,16?,17?,18-,19?,21?/m1/s1 | O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O | -3.6868269056532035 | 2.9302345525762274 | | (-)-Epicatechin | | Show Entry |
| 5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide | 4-Hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-glucuronide | PHUB001745 | 1748 | 402.116211528 | C17H22O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 4-hydroxy-5-(3-hydroxyphenyl)valeric acid-4-glucuronide; 4-hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-glucuronide; 5-(4-hydroxyphenyl)-4-hydroxyvaleric acid-4-glucuronide; 5-(4'-hydroxyphenyl)-4-hydroxyvaleric acid-4'-glucuronide | | LLKUARGHNZMSRT-UHFFFAOYSA-N | | | 402.352 | | | | InChI=1S/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-10(9(19)6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26) | OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1 | | | | (-)-Epicatechin | | Show Entry |
| (-)-Epicatechin-7-O-glucuronide | (−)-Epicatechin-7-glucuronide | PHUB001746 | 1751 | 466.111126148 | C21H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | FDWDKTKDGDLDTP-HUTRNBJCSA-N | | 6-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 466.395 | 2.68e+00 g/l | 0.04 | -2.24 | InChI=1S/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15?,16?,17?,18-,19?,21?/m1/s1 | O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O | -3.686826778056623 | 2.8439218919579714 | | (-)-Epicatechin | | Show Entry |
| 3'-O-Methyl-epicatechin | Not Available | PHUB001747 | 1752 | 304.094688235 | C16H16O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | NJHJXXLBWQXMRO-CZUORRHYSA-N | | (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 304.298 | 3.25e-01 g/l | 1.30 | -2.97 | InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1 | COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 | -3.2899991857638278 | 9.307243628972142 | | (-)-Epicatechin | | Show Entry |
| 4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide | Not Available | PHUB001748 | 1753 | 416.131861593 | C18H24O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 4-hydroxy-5-(3-methoxyphenyl)valeric acid-4- glucuronide; 5-(3-methoxyphenyl)-4-hydroxyvaleric acid-4-glucuronide; 5-(3'-methoxyphenyl)-4-hydroxyvaleric acid-4'-glucuronide; 5-(3'-Methoxyphenyl)-gamma-hydroxyvaleric acid-4'-O-glucuronide | | WOBDOUCWWPCYBL-UHFFFAOYSA-N | | 6-[4-(4-carboxy-2-hydroxybutyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 416.379 | 4.05e+00 g/l | -0.68 | -2.01 | InChI=1S/C18H24O11/c1-27-11-7-8(6-9(19)3-5-12(20)21)2-4-10(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h2,4,7,9,13-16,18-19,22-24H,3,5-6H2,1H3,(H,20,21)(H,25,26) | COC1=CC(CC(O)CCC(O)=O)=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O | -2.7416207765877205 | 3.0674226360895913 | | (-)-Epicatechin | | Show Entry |
| 5-(3'-Hydroxyphenyl)-gamma-hydroxyvaleric acid | Not Available | PHUB001749 | 1754 | 210.089208931 | C11H14O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | CBCIWEQMPVKOHC-UHFFFAOYSA-N | | 4-hydroxy-5-(3-hydroxyphenyl)pentanoic acid | 210.229 | 1.84e+00 g/l | 0.99 | -2.06 | InChI=1S/C11H14O4/c12-9-3-1-2-8(6-9)7-10(13)4-5-11(14)15/h1-3,6,10,12-13H,4-5,7H2,(H,14,15) | OC(CCC(O)=O)CC1=CC=CC(O)=C1 | -2.748168905598985 | 4.290378009827262 | | (-)-Epicatechin | | Show Entry |
| 5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate | Not Available | PHUB001750 | 1755 | 290.046023965 | C11H14O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | DMBFBGLRQKIWGT-UHFFFAOYSA-M | | 4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid | 290.29 | | | | InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)/p-1 | OC(CCC(O)=O)CC1=CC=CC(OS(O)(=O)=O)=C1 | -2.7537311905121236 | -1.826559620626747 | | (-)-Epicatechin | | Show Entry |
| 5-(Phenyl)-gamma-valerolactone-3'-sulfate | 5-(Phenyl)-γ-valerolactone-3′-sulfate | PHUB001751 | 1756 | 272.03545928 | C11H12O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | DPRDYFJWDRNYAZ-UHFFFAOYSA-M | | {3-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid | 272.27 | | | | InChI=1S/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)/p-1 | OS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1 | -7.043280594324714 | -1.9812497991221525 | | (-)-Epicatechin / Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| 4-Hydroxybenzoic acid -3-sulfate | Not Available | PHUB001752 | 1757 | 233.983423707 | C7H6O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | GSFKEOSQCKWCLH-UHFFFAOYSA-N | | 4-hydroxy-3-(sulfooxy)benzoic acid | 234.18 | | | | InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13) | OC(=O)C1=CC=C(O)C(OS(O)(=O)=O)=C1 | -4.517435120762647 | -2.6957594299758703 | | (-)-Epicatechin / Caffeic acid | | Show Entry |
| 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate | Not Available | PHUB001753 | 1758 | 262.014723836 | C9H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | MIMULQQHBAZGER-UHFFFAOYSA-N | | 3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid | 262.23 | | | | InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) | OC(=O)CCC1=CC=C(O)C(OS(O)(=O)=O)=C1 | -4.413439904857457 | -2.231573080921956 | | (-)-Epicatechin / Caffeic acid | | Show Entry |
| 5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronide | Not Available | PHUB001754 | 1759 | 384.105646844 | C17H20O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 5-(3-hydroxyphenyl)-γ-valerolactone-4-glucuronide; 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-glucuronide; 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-4'-glucuronide | | OTBJYBQGMPICIK-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid | 384.337 | 6.45e+00 g/l | -0.22 | -1.78 | InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24) | OC1C(O)C(OC2=CC=C(CC3CCC(=O)O3)C=C2O)OC(C1O)C(O)=O | -3.686827975275016 | 3.0598960355045133 | | (-)-Epicatechin | | Show Entry |
| 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate | 5-(4'-Hydroxyphenyl)-γ-valerolactone-3'-sulfate | PHUB001755 | 1760 | 288.0303739 | C11H12O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | YAXFVDUJDAQPTJ-MRVPVSSYSA-M | | (2-hydroxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid | 288.27 | | | | InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)/p-1/t8-/m1/s1 | OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1OS(O)(=O)=O | -4.413491424833225 | -2.1298547235396534 | | (-)-Epicatechin / Black tea Flavan-3-ols / Almond Flavan-3-ols / Apple Flavan-3-ols | | Show Entry |
| Taxifolin | Not Available | PHUB001756 | 1761 | 304.058302726 | C15H12O7 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | Dihydroquercetin; trans-Dihydroquercetin | | CXQWRCVTCMQVQX-LSDHHAIUSA-N | 480-18-2 | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one | 304.254 | 1.16e+00 g/l | 1.07 | -2.42 | InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 | O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1 | -4.040608005010741 | 7.742827034290162 | Strawberry | | | Show Entry |
| Agrimoniin | Not Available | PHUB001758 | 1763 | 1870.158111979 | C82H54O52 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | BZAFROBDXRJYTQ-JVEQELPQSA-N | 82203-01-8 | (1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32,34,36-dodecaen-20-yl 2-[5-({[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate | 1871.282 | 2.53e+00 g/l | 4.08 | -2.87 | InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 | OC1=CC(=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)O[C@H]2O[C@@H]3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]3[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@@H]23)=C1O)C(=O)O[C@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12 | -5.911114757563039 | 7.056737463244186 | Strawberry | | | Show Entry |
| 3-Hydroxyphloretin 2'-glucoside | Not Available | PHUB001759 | 1764 | 452.131861593 | C21H24O11 | Polyphenols | Flavonoids | Dihydrochalcones | Not Available | Not Available | Not Available | | | AONTYURQWYQJNQ-OBJCFNGXSA-N | | 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one | 452.412 | 1.44e+00 g/l | 0.27 | -2.50 | InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18+,19+,20-,21-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O | -2.981092346304827 | 7.863305247200087 | | | | Show Entry |
| 3-Hydroxyphloretin-2'-xylosyl-glucoside | Not Available | PHUB001760 | 1765 | 584.17412033 | C26H32O15 | Polyphenols | Flavonoids | Dihydrochalcones | Not Available | Not Available | Not Available | | | ILXISCCVBSLKSX-VRARJMDQSA-N | | 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one | 584.527 | 2.75e+00 g/l | -0.35 | -2.33 | InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1 | O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O | -3.6726782095556287 | 7.863291598802946 | | | | Show Entry |
| Dihydromyricetin 3-O-rhamnoside | Not Available | PHUB001761 | 1766 | 466.111126148 | C21H22O12 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | QMGYCEQXKDMHDB-UHFFFAOYSA-N | | 5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 466.395 | 4.91e+00 g/l | 0.80 | -1.98 | InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3 | CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O | -3.6121828750004235 | 7.720757334608036 | | | | Show Entry |
| Dihydroquercetin | Not Available | PHUB001762 | 1767 | 304.058302726 | C15H12O7 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | CXQWRCVTCMQVQX-YSSOQSIOSA-N | | (2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one | 304.254 | 1.16e+00 g/l | 1.07 | -2.42 | InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14?,15-/m1/s1 | OC1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1 | -4.040608005010741 | 7.742827034290162 | | | | Show Entry |
| Dihydroquercetin 3-O-rhamnoside | Not Available | PHUB001763 | 1768 | 450.116211528 | C21H22O11 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | ZROGCCBNZBKLEL-MPRHSVQHSA-N | | (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | 450.396 | 3.64e+00 g/l | 0.79 | -2.09 | InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 | C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O | -3.6121828750004235 | 7.741338581479792 | | | | Show Entry |
| Glabridin | Not Available | PHUB001764 | 1769 | 324.136159124 | C20H20O4 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | LBQIJVLKGVZRIW-ZDUSSCGKSA-N | 59870-68-7 | 4-[(3R)-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol | 324.376 | 9.26e-03 g/l | 3.81 | -4.54 | InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 | CC1(C)OC2=C(C=C1)C1=C(C[C@@H](CO1)C1=C(O)C=C(O)C=C1)C=C2 | -4.58598679058369 | 9.516526753486659 | Liquorice | | | Show Entry |
| Glepidotin B | Not Available | PHUB001765 | 1770 | 340.131073744 | C20H20O5 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | ATJOIGKHVRPLSM-UHFFFAOYSA-N | | 3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one | 340.375 | 7.77e-02 g/l | 2.88 | -3.64 | InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3 | CC(C)=CCC1=C2OC(C(O)C(=O)C2=C(O)C=C1O)C1=CC=CC=C1 | -4.044057821982277 | 7.590153768004449 | | | | Show Entry |
| Hispaglabridin A | Not Available | PHUB001766 | 1771 | 392.198759382 | C25H28O4 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | HZHXMXSXYQCAIG-KRWDZBQOSA-N | | 4-[(3R)-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol | 392.495 | 1.14e-03 g/l | 5.18 | -5.54 | InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1 | CC(C)=CCC1=C(O)C(=CC=C1O)[C@@H]1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1 | -4.585986949539553 | 9.32374068632322 | | | | Show Entry |
| Isoliquiritigenin | Not Available | PHUB001767 | 1772 | 256.073558866 | C15H12O4 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | DXDRHHKMWQZJHT-FPYGCLRLSA-N | | (2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one | 256.257 | 5.51e-02 g/l | 3.04 | -3.67 | InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ | [H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)C1=C(O)C=C(O)C=C1 | -6.352946961329955 | 7.110975707646942 | | | | Show Entry |
| Kievitone | Not Available | PHUB001768 | 1773 | 356.125988364 | C20H20O6 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | MERHMOCEIBOOMA-UHFFFAOYSA-N | | 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one | 356.374 | 2.76e-02 g/l | 2.99 | -4.11 | InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 | CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1 | -4.92677189028628 | 7.664940285177038 | | | | Show Entry |
| 4',6,7-Trihydroxyisoflavanone | Not Available | PHUB001771 | 1780 | 270.052823422 | C15H10O5 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | | | GYLUFQJZYAJQDI-UHFFFAOYSA-N | | 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | 270.24 | 1.14e-01 g/l | 3.08 | -3.37 | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H | OC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O | -5.322125573061659 | 6.582051557346977 | | | | Show Entry |
| 3',4',7-Trihydroxyisoflavanone | Not Available | PHUB001772 | 1781 | 270.052823422 | C15H10O5 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | | | DDKGKOOLFLYZDL-UHFFFAOYSA-N | | 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one | 270.24 | 1.06e-01 g/l | 3.05 | -3.41 | InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H | OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1 | -5.33620244110205 | 6.4751111499991385 | | | | Show Entry |
| 4',7,8-Trihydroxyisoflavanone | Not Available | PHUB001773 | 1782 | 270.052823422 | C15H10O5 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | | | BMZFZTMWBCFKSS-UHFFFAOYSA-N | | 7,8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | 270.24 | 1.29e-01 g/l | 3.09 | -3.32 | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H | OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O | -5.390418760554791 | 6.7007541937492885 | | | | Show Entry |
| Equol | 3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol | PHUB001774 | 1783 | 242.094294311 | C15H14O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | ADFCQWZHKCXPAJ-GFCCVEGCSA-N | | (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol | 242.274 | 4.45e-02 g/l | 2.91 | -3.74 | InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 | OC1=CC=C(C=C1)[C@H]1COC2=CC(O)=CC=C2C1 | -4.855539683956429 | 9.632070985862319 | | Daidzein / Daidzin | | Show Entry |
| 3''-Hydroxy-O-desmethylangolensin | Not Available | PHUB001775 | 1784 | 274.084123551 | C15H14O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | FTSPBXSUUGOKEQ-UHFFFAOYSA-N | | 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)propan-1-one | 274.272 | 1.47e-01 g/l | 2.52 | -3.27 | InChI=1S/C15H14O5/c1-8(9-2-5-12(17)14(19)6-9)15(20)11-4-3-10(16)7-13(11)18/h2-8,16-19H,1H3 | CC(C(=O)C1=CC=C(O)C=C1O)C1=CC(O)=C(O)C=C1 | -4.912202783228768 | 7.825646844865375 | | | | Show Entry |
| O-Desmethylangolensin | Not Available | PHUB001777 | 1786 | 258.089208931 | C15H14O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | JDJPNKPFDDUBFV-UHFFFAOYSA-N | | 1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one | 258.273 | 8.39e-02 g/l | 2.98 | -3.49 | InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3 | CC(C(=O)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1 | -4.912202076859794 | 7.832217860074098 | | Daidzein | | Show Entry |
| Angolensin | Not Available | PHUB001778 | 1787 | 272.104858995 | C16H16O4 | Not Available | Not Available | Not Available | Polyphenols | Flavonoids | Isoflavones | | | CCOJFDRSZSSKOG-UHFFFAOYSA-N | | 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one | 272.3 | 3.54e-02 g/l | 3.49 | -3.89 | InChI=1S/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3 | COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1 | -4.824206145052337 | 7.841766529269605 | | Angolensin / Formononetin | | Show Entry |
| 6'-Hydroxyangolensin | Not Available | PHUB001779 | 1788 | 288.099773615 | C16H16O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | UDALNYNLNYDPMV-UHFFFAOYSA-N | | 2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one | 288.299 | 8.21e-02 g/l | 3.21 | -3.55 | InChI=1S/C16H16O5/c1-9(10-3-5-12(21-2)6-4-10)16(20)15-13(18)7-11(17)8-14(15)19/h3-9,17-19H,1-2H3 | COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1O | -4.6123264061509 | 7.945966471915967 | | | | Show Entry |
| (+)-Borneol | Not Available | PHUB001780 | 1789 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | DTGKSKDOIYIVQL-QXFUBDJGSA-N | 464-43-7 | | 154.253 | | | | InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3 | CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2 | | | | | | Show Entry |
| 3-endo-Hydroxycamphor | Not Available | PHUB001781 | 1790 | 168.115029755 | C10H16O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | AXMKZEOEXSKFJI-UHFFFAOYSA-N | | 3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | 168.236 | 7.27e+00 g/l | 1.60 | -1.36 | InChI=1S/C10H16O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7,11H,4-5H2,1-3H3 | CC1(C)C2CCC1(C)C(=O)C2O | -3.6162359121404637 | 13.131147891768489 | | | | Show Entry |
| 5-endo-Hydroxycamphor | (5S)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | PHUB001782 | 1791 | 168.115029755 | C10H16O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | (+)-5-exo-hydroxycamphor; 5-endo-Hydroxycamphor; 5-Exo-Hydroxycamphor | | DJQYBVLXBVJHMU-UHFFFAOYSA-N | 13948-58-8 | 5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | 168.236 | 1.24e+01 g/l | 1.12 | -1.13 | InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3 | [H]C1(O)CC2(C)C(=O)CC1C2(C)C | -2.850777884154711 | 14.881161111936825 | | | | Show Entry |
| 2,5-Bornanedione | Not Available | PHUB001784 | 1793 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | UDIUFGIXIGLRSM-UHFFFAOYSA-N | | 1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione | 166.22 | 7.00e+00 g/l | 1.69 | -1.38 | InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3 | CC1(C)C2CC(=O)C1(C)CC2=O | -7.173168942556987 | 19.055620999466807 | | | | Show Entry |
| 2,3-Bornanedione | Not Available | PHUB001785 | 1794 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | VNQXSTWCDUXYEZ-UHFFFAOYSA-N | | 1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione | 166.22 | 1.49e+00 g/l | 2.57 | -2.05 | InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3 | CC1(C)C2CCC1(C)C(=O)C2=O | -8.81404562506879 | 19.51802626576448 | | | | Show Entry |
| Isoborneol | Not Available | PHUB001786 | 1795 | 154.1357652 | C10H18O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | DTGKSKDOIYIVQL-UHFFFAOYSA-N | | 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol | 154.253 | 8.05e-01 g/l | 2.83 | -2.28 | InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3 | [H]C1(O)CC2CCC1(C)C2(C)C | -0.7846502601657299 | 19.60482336496175 | | | | Show Entry |
| 2,3-Dihydroxy-p-cymene | Not Available | PHUB001787 | 1796 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | LYUBXLHGANLIMX-UHFFFAOYSA-N | | 3-methyl-6-(propan-2-yl)benzene-1,2-diol | 166.22 | 3.31e+00 g/l | 2.19 | -1.70 | InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3 | CC(C)C1=CC=C(C)C(O)=C1O | -6.037620061626644 | 9.886502174920727 | | Carvacrol | | Show Entry |
| 2-(-3-Hydroxy-4-methylphenyl)propan-2-ol | Not Available | PHUB001788 | 1797 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | YZZAPGQHAYCEDP-UHFFFAOYSA-N | | 5-(2-hydroxypropan-2-yl)-2-methylphenol | 166.22 | 7.69e+00 g/l | 1.95 | -1.33 | InChI=1S/C10H14O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4-6,11-12H,1-3H3 | CC1=CC=C(C=C1O)C(C)(C)O | -2.9794597950466466 | 9.708431195174487 | | Carvacrol | | Show Entry |
| 2-(-3-Hydroxy-4-methylphenyl)propan-1-ol | Not Available | PHUB001789 | 1798 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | VHOPRFFVGRPDLW-UHFFFAOYSA-N | | 5-(1-hydroxypropan-2-yl)-2-methylphenol | 166.22 | 4.29e+00 g/l | 1.79 | -1.59 | InChI=1S/C10H14O2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3-5,8,11-12H,6H2,1-2H3 | CC(CO)C1=CC=C(C)C(O)=C1 | -2.629425649877879 | 10.373819372857572 | | Carvacrol | | Show Entry |
| 2-Hydroxymethyl-5-(1-methylethyl)phenol | Not Available | PHUB001790 | 1799 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | XAZMRAYQQJAAJE-UHFFFAOYSA-N | | 2-(hydroxymethyl)-5-(propan-2-yl)phenol | 166.22 | 2.81e+00 g/l | 2.07 | -1.77 | InChI=1S/C10H14O2/c1-7(2)8-3-4-9(6-11)10(12)5-8/h3-5,7,11-12H,6H2,1-2H3 | CC(C)C1=CC=C(CO)C(O)=C1 | -2.9063435347935584 | 9.994698562106699 | | Carvacrol | | Show Entry |
| 2-(3-Hydroxy-4-methylphenyl)propionic acid | Not Available | PHUB001791 | 1800 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | FLJNIIPLPDDCKB-UHFFFAOYSA-N | | 2-(3-hydroxy-4-methylphenyl)propanoic acid | 180.203 | 1.81e+00 g/l | 1.69 | -2.00 | InChI=1S/C10H12O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3-5,7,11H,1-2H3,(H,12,13) | CC(C(O)=O)C1=CC=C(C)C(O)=C1 | -5.952663788237331 | 4.243485206335493 | | Carvacrol | | Show Entry |
| 2-Hydroxymethyl-4-(1-methylethyl)benzoic acid | Not Available | PHUB001792 | 1801 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | QHKBRMHTGGMYFC-UHFFFAOYSA-N | | 2-hydroxy-4-(propan-2-yl)benzoic acid | 180.203 | 6.58e-01 g/l | 3.18 | -2.44 | InChI=1S/C10H12O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6,11H,1-2H3,(H,12,13) | CC(C)C1=CC=C(C(O)=O)C(O)=C1 | -6.289865130752812 | 2.9585638002169423 | | Carvacrol | | Show Entry |
| 2-(4-Hydroxymethyl-3-hydroxyphenyl)propan-1-ol | Not Available | PHUB001793 | 1802 | 210.052823422 | C10H10O5 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | GEEHXFLAKPWXJJ-UHFFFAOYSA-N | | 4-(1-carboxyethyl)-2-hydroxybenzoic acid | 210.185 | | | | InChI=1S/C10H10O5/c1-5(9(12)13)6-2-3-7(10(14)15)8(11)4-6/h2-5,11H,1H3,(H,12,13)(H,14,15) | CC(C(O)=O)C1=CC(O)=C(C=C1)C(O)=O | -6.297057162672694 | 2.689858297991086 | | Carvacrol | | Show Entry |
| 2-hydroxy-1,8-cineol | Not Available | PHUB001794 | 1803 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | YVCUGZBVCHODNB-UHFFFAOYSA-N | | 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol | 170.252 | 5.09e+00 g/l | 1.83 | -1.52 | InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3 | CC1(C)OC2(C)CCC1CC2O | -3.241467659936364 | 13.987956881718418 | | | | Show Entry |
| 3-hydroxy-1,8-cineol | Not Available | PHUB001795 | 1804 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | WHIKIYRWRMRQNK-UHFFFAOYSA-N | | 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol | 170.252 | 5.41e+00 g/l | 1.37 | -1.50 | InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3 | CC12CCC(C(O)C1)C(C)(C)O2 | -2.9003073681053992 | 14.767930114070873 | | | | Show Entry |
| 9-hydroxy-1,8-cineol | Not Available | PHUB001796 | 1805 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | HTGSXANWVMWFEM-UHFFFAOYSA-N | | {1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl}methanol | 170.252 | 2.47e+00 g/l | 1.43 | -1.84 | InChI=1S/C10H18O2/c1-9-5-3-8(4-6-9)10(2,7-11)12-9/h8,11H,3-7H2,1-2H3 | CC1(CO)OC2(C)CCC1CC2 | -3.0761976928754207 | 14.365803171295331 | | | | Show Entry |
| 1,4-cineol | Not Available | PHUB001797 | 1806 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | RFFOTVCVTJUTAD-UHFFFAOYSA-N | | 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane | 154.253 | 5.76e-02 g/l | 2.31 | -3.43 | InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3 | CC(C)C12CCC(C)(CC1)O2 | -4.20967657347654 | | | | | Show Entry |
| 3,8-dihydroxy-1,4-cineol | Not Available | PHUB001798 | 1807 | 186.12559444 | C10H18O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | KWUCVCDZTRQQPX-UHFFFAOYSA-N | | 1-(2-hydroxypropan-2-yl)-4-methyl-7-oxabicyclo[2.2.1]heptan-2-ol | 186.251 | 5.78e+01 g/l | 0.52 | -0.51 | InChI=1S/C10H18O3/c1-8(2,12)10-5-4-9(3,13-10)6-7(10)11/h7,11-12H,4-6H2,1-3H3 | CC(C)(O)C12CCC(C)(CC1O)O2 | -3.226407807790413 | 13.603509792600324 | | | | Show Entry |
| 8,9-dihydroxy-1,4-cineol | Not Available | PHUB001799 | 1808 | 186.12559444 | C10H18O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | VDGWZBHXSPRRBU-UHFFFAOYSA-N | | 2-{4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl}propane-1,2-diol | 186.251 | 3.56e+01 g/l | 0.23 | -0.72 | InChI=1S/C10H18O3/c1-8-3-5-10(13-8,6-4-8)9(2,12)7-11/h11-12H,3-7H2,1-2H3 | CC(O)(CO)C12CCC(C)(CC1)O2 | -3.106989837420883 | 13.100387357398626 | | | | Show Entry |
| 1,4-cineol-8-en-9-ol | Not Available | PHUB001800 | 1809 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | MGWCZWRIXPJAHH-UHFFFAOYSA-N | | 1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[2.2.1]heptane | 152.237 | 2.49e-01 g/l | 2.74 | -2.79 | InChI=1S/C10H16O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h1,4-7H2,2-3H3 | CC(=C)C12CCC(C)(CC1)O2 | -4.2371439855467905 | | | | | Show Entry |
| 9-hydroxy-1,4-cineol | Not Available | PHUB001801 | 1810 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | NXEIGUMTZKRRMT-UHFFFAOYSA-N | | 2-{4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl}propan-1-ol | 170.252 | 2.54e+00 g/l | 1.29 | -1.83 | InChI=1S/C10H18O2/c1-8(7-11)10-5-3-9(2,12-10)4-6-10/h8,11H,3-7H2,1-2H3 | CC(CO)C12CCC(C)(CC1)O2 | -2.6284144966900076 | 15.389541617078173 | | | | Show Entry |
| 1,4-cineol-9-carboxylic acid | Not Available | PHUB001802 | 1811 | 184.109944375 | C10H16O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | YTDSBNPGHYIQBA-UHFFFAOYSA-N | | 2-{4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl}propanoic acid | 184.235 | 6.16e+00 g/l | 1.68 | -1.48 | InChI=1S/C10H16O3/c1-7(8(11)12)10-5-3-9(2,13-10)4-6-10/h7H,3-6H2,1-2H3,(H,11,12) | CC(C(O)=O)C12CCC(C)(CC1)O2 | -4.213510220394109 | 4.53040810903512 | | | | Show Entry |
| 2-exo-hydroxy-1,4-cineol | Not Available | PHUB001803 | 1812 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | IFQZADDJTDGGCP-UHFFFAOYSA-N | | 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol | 170.252 | 5.32e+00 g/l | 1.37 | -1.51 | InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3 | CC(C)C12CCC(C)(O1)C(O)C2 | -3.2765756814541347 | 13.907691629048617 | | | | Show Entry |
| Citral (E) | Not Available | PHUB001804 | 1813 | 152.120115135 | C10H16O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | WTEVQBCEXWBHNA-JXMROGBWSA-N | | (2E)-3,7-dimethylocta-2,6-dienal | 152.237 | 4.00e-01 g/l | 3.37 | -2.58 | InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ | CC(C)=CCC\C(C)=C\C=O | -4.056096067340819 | | Ginseng | 8-hydroxy-3,7-dimethyl-2,6-octadienal / 3,7-dimethyl-2,6-octadienedial / 3-hydroxy-3,7-dimethyl-6-octenedioic acid / 3,7-dimethyl-6-octenedioic acid / 3,8-dihydroxy-3,7-dimethyl-6-octenoic acid / Geranic acid | | Show Entry |
| 8-hydroxy-3,7-dimethyl-2,6-octadienal | Not Available | PHUB001805 | 1814 | 168.115029755 | C10H16O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | WTWGQWLNUNSMGM-TXFIJWAUSA-N | | (2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienal | 168.236 | 1.48e+00 g/l | 1.79 | -2.06 | InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+ | C\C(CO)=C/CC\C(C)=C\C=O | -2.0797068163273407 | 16.644017338071922 | | Citral (E) | | Show Entry |
| 3,7-dimethyl-2,6-octadienedial | Not Available | PHUB001806 | 1815 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | GRHWFPUCRVCMRY-TXFIJWAUSA-N | | (2E,6E)-2,6-dimethylocta-2,6-dienedial | 166.22 | 5.17e-01 g/l | 2.22 | -2.51 | InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+ | C\C(CC\C=C(/C)C=O)=C/C=O | -3.809786723788985 | | | Citral (E) | | Show Entry |
| 3-hydroxy-3,7-dimethyl-6-octenedioic acid | Not Available | PHUB001808 | 1817 | 216.099773615 | C10H16O5 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | RVEOVEAQOKTDAX-QPJJXVBHSA-N | | (2E)-6-hydroxy-2,6-dimethyloct-2-enedioic acid | 216.233 | 3.81e+00 g/l | 0.60 | -1.75 | InChI=1S/C10H16O5/c1-7(9(13)14)4-3-5-10(2,15)6-8(11)12/h4,15H,3,5-6H2,1-2H3,(H,11,12)(H,13,14)/b7-4+ | C\C(=C/CCC(C)(O)CC(O)=O)C(O)=O | -2.8945876650897002 | 4.004584964837534 | | Citral (E) | | Show Entry |
| 3,7-dimethyl-6-octenedioic acid | Not Available | PHUB001809 | 1818 | 200.104858995 | C10H16O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | KWIQWVWDQRSGSQ-VMPITWQZSA-N | | (2E)-2,6-dimethyloct-2-enedioic acid | 200.234 | 9.81e-01 g/l | 1.68 | -2.31 | InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+ | CC(CC\C=C(/C)C(O)=O)CC(O)=O | | 4.195046373749182 | | Citral (E) | | Show Entry |
| 3,8-dihydroxy-3,7-dimethyl-6-octenoic acid | Not Available | PHUB001810 | 1819 | 202.12050906 | C10H18O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | XBOMFRFUZPLPIE-YWEYNIOJSA-N | | (6Z)-3,8-dihydroxy-3,7-dimethyloct-6-enoic acid | 202.25 | 4.88e+00 g/l | 0.24 | -1.62 | InChI=1S/C10H18O4/c1-8(7-11)4-3-5-10(2,14)6-9(12)13/h4,11,14H,3,5-7H2,1-2H3,(H,12,13)/b8-4- | C\C(CO)=C\CCC(C)(O)CC(O)=O | -2.0797042756535324 | 4.663181395713434 | | Citral (E) | | Show Entry |
| isopulegone | Not Available | PHUB001811 | 1820 | 154.1357652 | C10H18O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | ZYTMANIQRDEHIO-UHFFFAOYSA-N | | 5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol | 154.253 | 1.28e+00 g/l | 2.69 | -2.08 | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3 | CC1CCC(C(O)C1)C(C)=C | -0.845661434910129 | 19.465337368746848 | | | | Show Entry |
| (6E)-3,7-dimethyl-6-octene-1,8-dioic acid | Not Available | PHUB001812 | 1821 | 200.104858995 | C10H16O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | KWIQWVWDQRSGSQ-VMPITWQZSA-N | | (2E)-2,6-dimethyloct-2-enedioic acid | 200.234 | 9.81e-01 g/l | 1.68 | -2.31 | InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+ | CC(CC\C=C(/C)C(O)=O)CC(O)=O | | 4.195046373749182 | | | | Show Entry |
| (+)-fenchone | Not Available | PHUB001813 | 1822 | 152.120115135 | C10H16O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | LHXDLQBQYFFVNW-UHFFFAOYSA-N | | 1,3,3-trimethylbicyclo[2.2.1]heptan-2-one | 152.237 | 8.83e-01 g/l | 2.54 | -2.24 | InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3 | CC1(C)C2CCC(C)(C2)C1=O | -7.5937409427587745 | | | 6-endo-hydroxyfenchone / 6-exo-hydroxyfenchone / 10-hydroxyfenchone | | Show Entry |
| 6-endo-hydroxyfenchone | (1S,4R,6R)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one | PHUB001814 | 1823 | 168.115029755 | C10H16O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | RBJVDSYEMJHFOC-UHFFFAOYSA-N | 851210-94-1 | 6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one | 168.236 | 9.79e+00 g/l | 1.07 | -1.24 | InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(3,5-6)8(9)12/h6-7,11H,4-5H2,1-3H3 | CC1(C)C2CC(O)C(C)(C2)C1=O | -3.0035659112217132 | 14.53185662729375 | | (+)-fenchone | | Show Entry |
| 6-exo-hydroxyfenchone | (1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one | PHUB001815 | 1824 | 168.115029755 | C10H16O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | RBJVDSYEMJHFOC-BYULHYEWSA-N | 851210-93-0 | (1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one | 168.236 | 9.79e+00 g/l | 1.07 | -1.24 | InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(3,5-6)8(9)12/h6-7,11H,4-5H2,1-3H3/t6-,7-,10-/m0/s1 | [H][C@]1(O)C[C@@]2([H])C[C@]1(C)C(=O)C2(C)C | -3.0035659112217132 | 14.53185662729375 | | (+)-fenchone | | Show Entry |
| 10-hydroxyfenchone | Not Available | PHUB001816 | 1825 | 168.115029755 | C10H16O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | DXBZHTQWANLTPY-UHFFFAOYSA-N | | 1-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one | 168.236 | 5.63e+00 g/l | 1.07 | -1.48 | InChI=1S/C10H16O2/c1-9(2)7-3-4-10(5-7,6-11)8(9)12/h7,11H,3-6H2,1-2H3 | CC1(C)C2CCC(CO)(C2)C1=O | -2.8187468158223625 | 14.954396854544209 | | (+)-fenchone | | Show Entry |
| 8-carboxygeraniol | Not Available | PHUB001817 | 1826 | 184.109944375 | C10H16O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | SMFMBDDFGPDMMD-RFSWUZDDSA-N | | (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid | 184.235 | 1.87e+00 g/l | 1.74 | -1.99 | InChI=1S/C10H16O3/c1-8(6-7-11)4-3-5-9(2)10(12)13/h5-6,11H,3-4,7H2,1-2H3,(H,12,13)/b8-6+,9-5+ | C\C(CC\C=C(/C)C(O)=O)=C/CO | -2.217047406800316 | 4.7422511264394025 | | Geraniol | | Show Entry |
| Hildebrand's acids | Not Available | PHUB001818 | 1827 | 198.089208931 | C10H14O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 3,7-Dimethyl-2,6-octadien-1,8-dioic acid | | IUBQEOXMIZDLSO-ZCOYIIAOSA-N | | (2E,6E)-2,6-dimethylocta-2,6-dienedioic acid | 198.218 | 7.91e-01 g/l | 1.59 | -2.40 | InChI=1S/C10H14O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-6+,8-5+ | C\C(CC\C=C(/C)C(O)=O)=C/C(O)=O | | 4.102835140684959 | | Geraniol / Farnesol | | Show Entry |
| 3-hydroxycitronelic acid | Not Available | PHUB001819 | 1828 | 186.12559444 | C10H18O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | BGEHAKLYDDCRJH-UHFFFAOYSA-N | | 3-hydroxy-3,7-dimethyloct-6-enoic acid | 186.251 | 4.60e+00 g/l | 1.33 | -1.61 | InChI=1S/C10H18O3/c1-8(2)5-4-6-10(3,13)7-9(11)12/h5,13H,4,6-7H2,1-3H3,(H,11,12) | CC(C)=CCCC(C)(O)CC(O)=O | -2.8945789827321233 | 4.884770881781003 | | Geraniol | | Show Entry |
| linalool-glucuronic acid | Not Available | PHUB001820 | 1829 | 330.167853177 | C16H26O7 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | GAROMEADKXWYDS-USUCQAKCSA-N | | (2S,3S,4S,5R,6R)-4-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,5,6-trihydroxyoxane-2-carboxylic acid | 330.377 | 6.92e+00 g/l | 0.74 | -1.68 | InChI=1S/C16H26O7/c1-5-16(4,8-6-7-9(2)3)23-12-10(17)13(14(19)20)22-15(21)11(12)18/h5,7,10-13,15,17-18,21H,1,6,8H2,2-4H3,(H,19,20)/t10-,11+,12-,13-,15+,16?/m0/s1 | CC(C)=CCCC(C)(O[C@@H]1[C@@H](O)[C@H](O)O[C@@H]([C@H]1O)C(O)=O)C=C | -3.737151280885626 | 3.7253862385284946 | | | | Show Entry |
| dihydrolinalool | Not Available | PHUB001821 | 1830 | 156.151415264 | C10H20O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | JRTBBCBDKSRRCY-UHFFFAOYSA-N | | 3,7-dimethyloct-6-en-3-ol | 156.269 | 1.33e+00 g/l | 3.14 | -2.07 | InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3 | CCC(C)(O)CCC=C(C)C | -0.9564412895869588 | 19.212068382288617 | | | | Show Entry |
| tetrahydrolinalool | Not Available | PHUB001822 | 1831 | 158.167065328 | C10H22O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | DLHQZZUEERVIGQ-UHFFFAOYSA-N | | 3,7-dimethyloctan-3-ol | 158.285 | 3.51e-01 g/l | 3.85 | -2.65 | InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3 | CCC(C)(O)CCCC(C)C | -1.0080044034675524 | 19.094182891020683 | | | | Show Entry |
| 8-carboxylinalool | Not Available | PHUB001823 | 1832 | 184.109944375 | C10H16O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | SSKWMOQUUQAJGV-SOFGYWHQSA-N | | (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid | 184.235 | 3.25e+00 g/l | 1.63 | -1.75 | InChI=1S/C10H16O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)/b8-6+ | C\C(=C/CCC(C)(O)C=C)C(O)=O | -1.285667256179057 | 4.746520480504653 | | | | Show Entry |
| cis-verbenol | Not Available | PHUB001824 | 1833 | 152.156500644 | C11H20 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | NKUWZAYVBOPIIR-UHFFFAOYSA-N | | 2,4,6,6-tetramethylbicyclo[3.1.1]heptane | 152.281 | 2.40e-03 g/l | 4.02 | -4.80 | InChI=1S/C11H20/c1-7-5-8(2)10-6-9(7)11(10,3)4/h7-10H,5-6H2,1-4H3 | CC1CC(C)C2CC1C2(C)C | | | | | | Show Entry |
| 2,5-dihydroxy-p-cymene | Not Available | PHUB001825 | 1834 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | OQIOHYHRGZNZCW-UHFFFAOYSA-N | | 2-methyl-5-(propan-2-yl)benzene-1,4-diol | 166.22 | 4.84e+00 g/l | 2.20 | -1.54 | InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3 | CC(C)C1=C(O)C=C(C)C(O)=C1 | -5.641401006323232 | 10.183236086967778 | | Thymol | | Show Entry |
| 2-(2-hydroxy-4-methylphenyl)propan-1-ol | Not Available | PHUB001826 | 1835 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | CLJPRXFHCRIUKW-UHFFFAOYSA-N | | 2-(1-hydroxypropan-2-yl)-5-methylphenol | 166.22 | 4.85e+00 g/l | 1.78 | -1.54 | InChI=1S/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3 | CC(CO)C1=CC=C(C)C=C1O | -2.651489905765141 | 10.455563141702939 | | Thymol | | Show Entry |
| 5-hydroxymethyl-2-(1-methylethyl)phenol | Not Available | PHUB001827 | 1836 | 166.099379691 | C10H14O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | UNNQYEJIPIBHFS-UHFFFAOYSA-N | | 5-(hydroxymethyl)-2-(propan-2-yl)phenol | 166.22 | 3.37e+00 g/l | 2.01 | -1.69 | InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7,11-12H,6H2,1-2H3 | CC(C)C1=C(O)C=C(CO)C=C1 | -2.8042763341605523 | 9.855097665582642 | | Thymol | | Show Entry |
| 3-hydroxy-4-(1-methylethyl)benzoic acid | Not Available | PHUB001828 | 1837 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | GBNCQQKBWZJIGX-UHFFFAOYSA-N | | 3-hydroxy-4-(propan-2-yl)benzoic acid | 180.203 | 8.69e-01 g/l | 2.58 | -2.32 | InChI=1S/C10H12O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6,11H,1-2H3,(H,12,13) | CC(C)C1=CC=C(C=C1O)C(O)=O | -5.7602799448754265 | 4.033829342914916 | | Thymol | | Show Entry |
| 2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol | Not Available | PHUB001829 | 1838 | 182.094294311 | C10H14O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | QOHXGIFTUIWUKS-UHFFFAOYSA-N | | 5-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)phenol | 182.219 | 4.37e+00 g/l | 0.58 | -1.62 | InChI=1S/C10H14O3/c1-7(5-11)9-3-2-8(6-12)4-10(9)13/h2-4,7,11-13H,5-6H2,1H3 | CC(CO)C1=CC=C(CO)C=C1O | -2.6609304192661005 | 9.718017994415339 | | Thymol | | Show Entry |
| 2-(2-hydroxy-4-methylphenyl)propionic acid | Not Available | PHUB001830 | 1839 | 180.078644246 | C10H12O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | OFFRVASYEAWIFS-UHFFFAOYSA-N | | 2-(2-hydroxy-4-methylphenyl)propanoic acid | 180.203 | 2.29e+00 g/l | 1.74 | -1.90 | InChI=1S/C10H12O3/c1-6-3-4-8(9(11)5-6)7(2)10(12)13/h3-5,7,11H,1-2H3,(H,12,13) | CC(C(O)=O)C1=CC=C(C)C=C1O | -6.023327407229459 | 4.233106834134005 | | Thymol | | Show Entry |
| (-)-caryophyllene-5,6-oxide | Not Available | PHUB001831 | 1840 | 206.167065328 | C14H22O | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | NQJVTGDTHKEOMZ-OKZRHMCRSA-N | | (1R,10S)-12,12-dimethyl-9-methylidene-4-oxatricyclo[8.2.0.0^{3,5}]dodecane | 206.329 | 2.02e-02 g/l | 3.05 | -4.01 | InChI=1S/C14H22O/c1-9-5-4-6-12-13(15-12)7-11-10(9)8-14(11,2)3/h10-13H,1,4-8H2,2-3H3/t10-,11-,12?,13?/m1/s1 | CC1(C)C[C@H]2[C@H]1CC1OC1CCCC2=C | -4.2026408802717174 | | | | | Show Entry |
| (-)-caryophyllene-5,6-oxide-2,12-diol | Not Available | PHUB001832 | 1841 | 240.172544633 | C14H24O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | LVKFBAVJVWAIRV-YEZRFSPISA-N | | (1R,10S)-9-(hydroxymethyl)-12,12-dimethyl-4-oxatricyclo[8.2.0.0^{3,5}]dodecan-9-ol | 240.343 | 1.37e+00 g/l | 1.40 | -2.24 | InChI=1S/C14H24O3/c1-13(2)7-10-9(13)6-12-11(17-12)4-3-5-14(10,16)8-15/h9-12,15-16H,3-8H2,1-2H3/t9-,10+,11?,12?,14?/m1/s1 | CC1(C)C[C@H]2[C@H]1CC1OC1CCCC2(O)CO | -3.0755447624480956 | 13.69240939613479 | | | | Show Entry |
| 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone | 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone | PHUB001833 | 1842 | 224.068473486 | C11H12O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | CZVAQLJEUUFQCH-UHFFFAOYSA-N | | 5-[(3,4,5-trihydroxyphenyl)methyl]oxolan-2-one | 224.212 | 1.94e+00 g/l | 1.18 | -2.06 | InChI=1S/C11H12O5/c12-8-4-6(5-9(13)11(8)15)3-7-1-2-10(14)16-7/h4-5,7,12-13,15H,1-3H2 | OC1=CC(CC2CCC(=O)O2)=CC(O)=C1O | -6.002982729000777 | 8.887604081092672 | | (-)-Epigallocatechin 3-O-gallate / (-)-Epigallocatechin / Green tea Flavan-3-ols | | Show Entry |
| 5-(4’-hydroxyphenyl)-gamma-valerolactone | 5-(4′-Hydroxyphenyl)-γ-valerolactone | PHUB001834 | 1843 | 192.078644246 | C11H12O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | OXASBXALVLRTKO-UHFFFAOYSA-N | | 5-[(4-hydroxyphenyl)methyl]oxolan-2-one | 192.214 | 9.65e-01 g/l | 1.79 | -2.30 | InChI=1S/C11H12O3/c12-9-3-1-8(2-4-9)7-10-5-6-11(13)14-10/h1-4,10,12H,5-7H2 | OC1=CC=C(CC2CCC(=O)O2)C=C1 | -5.958343887639902 | 9.503501668075458 | | (-)-Epicatechin / (+)-Catechin / Green tea Flavan-3-ols | | Show Entry |
| 4'-Hydroxyphenylvaleric acid | Not Available | PHUB001835 | 1844 | 194.094294311 | C11H14O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | YSSJQFONKASLKM-UHFFFAOYSA-N | | 5-(4-hydroxyphenyl)pentanoic acid | 194.23 | 4.33e-01 g/l | 2.00 | -2.65 | InChI=1S/C11H14O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8,12H,1-4H2,(H,13,14) | OC(=O)CCCCC1=CC=C(O)C=C1 | -5.4407907499955925 | 4.389895902988304 | | | | Show Entry |
| 3’,4’,5’-Trihydroxyphenylvaleric acid | Not Available | PHUB001836 | 1845 | 226.084123551 | C11H14O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 5-(3,4,5-trihydroxyphenyl)valeric acid; 5-(3',4',5'-trihydroxyphenyl)valeric acid | | MASHJJSDLKLZLA-UHFFFAOYSA-N | | 5-(3,4,5-trihydroxyphenyl)pentanoic acid | 226.228 | 8.62e-01 g/l | 1.49 | -2.42 | InChI=1S/C11H14O5/c12-8-5-7(6-9(13)11(8)16)3-1-2-4-10(14)15/h5-6,12-13,16H,1-4H2,(H,14,15) | OC(=O)CCCCC1=CC(O)=C(O)C(O)=C1 | -5.99711430726334 | 3.7728375276477473 | | | | Show Entry |
| Tryptophan | Not Available | PHUB001837 | 1846 | 204.089877634 | C11H12N2O2 | N-containing compounds | Amino acids | Not Available | Not Available | Not Available | Not Available | | | QIVBCDIJIAJPQS-UHFFFAOYSA-N | | 2-amino-3-(1H-indol-3-yl)propanoic acid | 204.229 | 1.36e+00 g/l | -1.10 | -2.18 | InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) | NC(CC1=CNC2=C1C=CC=C2)C(O)=O | 9.396082567807317 | 2.5439286383469852 | Asparagus / Avocado / Banana / Bell pepper (Capsicum annuum, mild varieties) / Bitter melon / Broccoli / Cauliflower / Cherry tomato / Ginger / Grape green / Lettuce / Mikan / Okra / Onion / Peach / Pineapple / Potato / Spinach / Spring onion / Strawberry / Tomato / Watermelon | Xanthurenic acid / Indole-3-aldehyde / Indole-3-lactic acid | | Show Entry |
| 4-pentenyl isothiocyanate | Not Available | PHUB001838 | 1847 | 127.045570468 | C6H9NS | N-containing compounds | Isothiocyanates | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 4-Pentenyl-ITC | | DBISBKDNOKIADM-UHFFFAOYSA-N | | 5-isothiocyanatopent-1-ene | 127.21 | 7.70e-02 g/l | 2.98 | -3.22 | InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2 | C=CCCCN=C=S | 1.6145709809065687 | | | | | Show Entry |
| Methyl isothiocyanate | Not Available | PHUB001839 | 1848 | 72.998620275 | C2H3NS | N-containing compounds | Isothiocyanates | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | Methyl-ITC | | LGDSHSYDSCRFAB-UHFFFAOYSA-N | | isothiocyanatomethane | 73.11 | 3.21e+00 g/l | 1.07 | -1.36 | InChI=1S/C2H3NS/c1-3-2-4/h1H3 | CN=C=S | 1.474214798273661 | | | | | Show Entry |
| 1,8-cineole | Not Available | PHUB001840 | 1849 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Eucalyptol | | WEEGYLXZBRQIMU-WAAGHKOSSA-N | | (1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane | 154.253 | 2.25e-02 g/l | 3.36 | -3.84 | InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+ | C[C@@]12CC[C@@H](CC1)C(C)(C)O2 | -4.205900916339655 | | | 2-hydroxy-1,8-cineole / 3-hydroxy-1,8-cineole / 9-hydroxy-1,8-cineole | | Show Entry |
| 2-hydroxy-1,8-cineole | Not Available | PHUB001841 | 1850 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | YVCUGZBVCHODNB-UHFFFAOYSA-N | | 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol | 170.252 | 5.09e+00 g/l | 1.83 | -1.52 | InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3 | CC1(C)OC2(C)CCC1CC2O | -3.241467659936364 | 13.987956881718418 | | 1,8-cineole | | Show Entry |
| 3-hydroxy-1,8-cineole | Not Available | PHUB001842 | 1851 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | WHIKIYRWRMRQNK-UHFFFAOYSA-N | | 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol | 170.252 | 5.41e+00 g/l | 1.37 | -1.50 | InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3 | CC12CCC(C(O)C1)C(C)(C)O2 | -2.9003073681053992 | 14.767930114070873 | | 1,8-cineole | | Show Entry |
| 9-hydroxy-1,8-cineole | Not Available | PHUB001843 | 1852 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | HTGSXANWVMWFEM-UHFFFAOYSA-N | | {1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl}methanol | 170.252 | 2.47e+00 g/l | 1.43 | -1.84 | InChI=1S/C10H18O2/c1-9-5-3-8(4-6-9)10(2,7-11)12-9/h8,11H,3-7H2,1-2H3 | CC1(CO)OC2(C)CCC1CC2 | -3.0761976928754207 | 14.365803171295331 | | 1,8-cineole | | Show Entry |
| Geranic acid | Not Available | PHUB001844 | 1853 | 168.115029755 | C10H16O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 3,8-dimethyl-2,6-octadienedioic acid | | ZHYZQXUYZJNEHD-VQHVLOKHSA-N | | (2E)-3,7-dimethylocta-2,6-dienoic acid | 168.236 | 1.22e+00 g/l | 2.72 | -2.14 | InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+ | CC(C)=CCC\C(C)=C\C(O)=O | | 5.057430681599353 | | Geraniol / Citral (E) | | Show Entry |
| 8-hydroxygeraniol | Not Available | PHUB001845 | 1854 | 170.13067982 | C10H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | PREUOUJFXMCMSJ-TXFIJWAUSA-N | | (2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol | 170.252 | 3.04e+00 g/l | 1.62 | -1.75 | InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+ | C\C(CO)=C/CC\C(C)=C\CO | -2.0797068162582972 | 16.15821115210554 | | Geraniol | | Show Entry |
| Limonene-1,2-epoxide | 1,2-epoxy-p-menth-8-ene | PHUB001846 | 1855 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | CCEFMUBVSUDRLG-UHFFFAOYSA-N | | 1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane | 152.237 | 3.51e-01 g/l | 2.81 | -2.64 | InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 | CC(=C)C1CCC2(C)OC2C1 | -4.224524158920892 | | | Limonene | | Show Entry |
| S-allylcysteine | Not Available | PHUB001849 | 1858 | 161.051049772 | C6H11NO2S | Miscellaneous phytochemicals | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | L-deoxyalliin; S-2-propenyl-L-cysteine; S-prop-2-en-1-yl-L-cysteine; SAC | | ZFAHNWWNDFHPOH-YFKPBYRVSA-N | 21593-77-1 | (2R)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid | 161.22 | 1.37e+01 g/l | -1.81 | -1.07 | InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 | N[C@@H](CSCC=C)C(O)=O | 9.137281602027453 | 2.527322766689279 | Garlic | S-Allylmercapturic acid | | Show Entry |
| γ-glutamyl cysteine | Not Available | PHUB001850 | 1859 | 250.062342733 | C8H14N2O5S | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | gamma-Glu-Cys; L-gamma-glutamyl-L-cysteine | | RITKHVBHSGLULN-WHFBIAKZSA-N | 636-58-8 | (2S)-2-amino-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid | 250.27 | 2.62e+00 g/l | -2.53 | -1.98 | InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1 | N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O | 9.239048816239574 | 1.9096914223488342 | Garlic | | | Show Entry |
| Gamma-glutamyl-S-allyl-L-cysteine | Not Available | PHUB001851 | 1864 | 290.093642862 | C11H18N2O5S | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | GAC; L-γ-Glutamyl-S-allyl-L-cysteine | | FUTHBNRZCFKVQZ-YUMQZZPRSA-N | | (2S)-2-amino-4-{[(1R)-1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]carbamoyl}butanoic acid | 290.33 | 3.55e+00 g/l | -2.67 | -1.91 | InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 | [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC=C)C(O)=O)C(O)=O | 9.312056198069042 | 1.7778738380774473 | Garlic | S-Allylmercapturic acid / S-allylcysteine | | Show Entry |
| S-Allylmercapturic acid | Not Available | PHUB001852 | 1865 | 203.061614457 | C8H13NO3S | Miscellaneous phytochemicals | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | ALMA; N-Acetyl-S-allyl-L-cysteine; N-acetyl-S-allylcysteine | | LKRAEHUDIUJBSF-ZETCQYMHSA-N | 23127-41-5 | (2R)-2-[(Z)-(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid | 203.26 | 9.46e-01 g/l | 0.45 | -2.33 | InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1 | [H][C@@](CSCC=C)(\N=C(\C)O)C(O)=O | 1.2473001401123078 | 4.060608978324654 | | | | Show Entry |
| N-Acetyl-S-(2-carboxypropyl) cysteine | Not Available | PHUB001854 | 1867 | 249.067093761 | C9H15NO5S | Miscellaneous phytochemicals | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-methylpropanoic acid; CPMA; NACPC | | NCVHUCCOTCVUCB-MSZQBOFLSA-N | 73614-35-4 | 3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-methylpropanoic acid | 249.28 | 3.56e+00 g/l | 0.31 | -1.84 | InChI=1S/C9H15NO5S/c1-5(8(12)13)3-16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t5?,7-/m0/s1 | [H]N([C@@H](CSCC(C)C(O)=O)C(O)=O)C(C)=O | -1.9963921913893667 | 3.5747009760631343 | Common cabbage | | | Show Entry |
| Allyl methyl sulfide | Not Available | PHUB001855 | 1868 | 88.034671432 | C4H8S | Miscellaneous phytochemicals | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 3-methylthio-1-propene; allylmethylsulfide; AMS; methyl propenyl sulfide | | NVLPQIPTCCLBEU-UHFFFAOYSA-N | 10152-76-8 | 3-(methylsulfanyl)prop-1-ene | 88.17 | 9.16e-01 g/l | 1.46 | -1.98 | InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3 | CSCC=C | | | Garlic | | | Show Entry |
| Allyl methyl disulfite | Not Available | PHUB001856 | 1869 | 120.006742606 | C4H8S2 | Miscellaneous phytochemicals | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | AMDS | | XNZOTQPMYMCTBZ-UHFFFAOYSA-N | 2179-58-0 | 3-(methyldisulfanyl)prop-1-ene | 120.23 | 6.62e-01 g/l | 1.82 | -2.26 | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3 | CSSCC=C | | | | | | Show Entry |
| Garlic sulphur-containing compounds | Not Available | PHUB001857 | 1870 | | | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Hexahydro-hippuric acid / N-Acetyl-S-(2-carboxypropyl) cysteine / S-Allylmercapturic acid / Allyl methyl sulfide / Allyl methyl sulfoxide / Allyl methyl sulfone | | Show Entry |
| Onion sulphur-containing compounds | Not Available | PHUB001858 | 1871 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | N-Acetyl-S-(2-carboxypropyl) cysteine | | Show Entry |
| Allyl methyl sulfoxide | Not Available | PHUB001859 | 1872 | 104.029586052 | C4H8OS | Miscellaneous phytochemicals | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | AMSO | | JWWFEYMQBBFIRT-UHFFFAOYSA-N | | 3-methanesulfinylprop-1-ene | 104.17 | 3.01e+01 g/l | -0.02 | -0.54 | InChI=1S/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3 | CS(=O)CC=C | -8.042369242439426 | 18.485054196992973 | | | | Show Entry |
| Allyl methyl sulfone | Not Available | PHUB001860 | 1873 | 120.024500672 | C4H8O2S | Miscellaneous phytochemicals | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | WOPDMJYIAAXDMN-UHFFFAOYSA-N | | 3-methanesulfonylprop-1-ene | 120.17 | 1.01e+01 g/l | 0.00 | -1.08 | InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3 | CS(=O)(=O)CC=C | | 16.863249357042818 | | | | Show Entry |
| 4'-O-Methylgallic acid | 4-Methoxy-trihydroxybenzoic acid | PHUB001861 | 1874 | 184.037173358 | C8H8O5 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-methoxygallic acid; 4-O-methylgallic acid | | UBXDWYFLYYJQFR-UHFFFAOYSA-N | 4319-02-2 | 3,5-dihydroxy-4-methoxybenzoic acid | 184.147 | 4.93e+00 g/l | 1.32 | -1.57 | InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12) | COC1=C(O)C=C(C=C1O)C(O)=O | -4.857231269035329 | 3.9282695444090763 | | | | Show Entry |
| Falcarindiol | Not Available | PHUB001862 | 1875 | 260.177630013 | C17H24O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | Falcalindiol | | QWCNQXNAFCBLLV-YWALDVPYSA-N | 55297-87-5 | (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol | 260.377 | 7.39e-03 g/l | 4.40 | -4.55 | InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1 | CCCCCCC\C=C/[C@H](O)C#CC#C[C@H](O)C=C | -3.4532485953458125 | 13.025443773649998 | Caraway / Carrot / Celeriac / Celery stalks / Chervil / Dill / Fennel / Parsley / Parsnip | | | Show Entry |
| Falcarinol | Not Available | PHUB001863 | 1876 | 244.182715393 | C17H24O | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | (3R,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol; Panaxynol | | UGJAEDFOKNAMQD-QXPKXGMISA-N | 21852-80-2 | (3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol | 244.378 | 3.18e-03 g/l | 5.78 | -4.89 | InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1 | CCCCCCC\C=C/CC#CC#C[C@H](O)C=C | -3.5470119509626676 | 13.289410263002589 | Caraway / Carrot / Celeriac / Celery stalks / Chervil / Dill / Fennel / Ginseng / Parsley / Parsnip | | | Show Entry |
| Oenanthetol acetate | Not Available | PHUB001864 | 1877 | 284.177630013 | C19H24O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | DYZRQRYBGTXIBN-LXIBMNCBSA-N | | (2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyn-1-yl acetate | 284.399 | 2.33e-03 g/l | 6.05 | -5.09 | InChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,16-17H,3-7,18H2,1-2H3/b9-8+,11-10+,17-16+ | CCCCCC\C=C\C=C\C#CC#C\C=C\COC(C)=O | -7.004480795618578 | | Dill | | | Show Entry |
| Falcarindiol 3-acetate | Not Available | PHUB001865 | 1878 | 302.188194697 | C19H26O3 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | UZDRBZORBWOTCF-SDNWHVSQSA-N | | (9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl acetate | 302.414 | 3.99e-03 g/l | 5.01 | -4.88 | InChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+ | CCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C | -3.454204583830753 | 13.501589886075097 | Carrot / Celeriac / Parsnip | | | Show Entry |
| Falcarindiol 8-methyl ether | Not Available | PHUB001866 | 1879 | 274.193280077 | C18H26O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | ATAPIWUGAQVIQM-DRGUFAJJSA-N | | (3R,9Z)-8-methoxyheptadeca-1,9-dien-4,6-diyn-3-ol | 274.404 | 3.73e-03 g/l | 5.08 | -4.87 | InChI=1S/C18H26O2/c1-4-6-7-8-9-10-11-15-18(20-3)16-13-12-14-17(19)5-2/h5,11,15,17-19H,2,4,6-10H2,1,3H3/b15-11-/t17-,18?/m1/s1 | CCCCCCC\C=C/C(OC)C#CC#C[C@H](O)C=C | -3.5859669664010796 | 13.200349871053772 | Celeriac | | | Show Entry |
| Panaxydiol | Not Available | PHUB001867 | 1880 | 260.177630013 | C17H24O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | DSVMWGREWREVQQ-ODQHEUEKSA-N | 708257-91-4 | (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol | 260.377 | 8.41e-03 g/l | 4.38 | -4.49 | InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1 | CCCCCCC[C@H](O)\C=C\C#CC#C[C@H](O)C=C | -1.8325148974752568 | 13.185129431662986 | Celeriac | | | Show Entry |
| Falcarinone | Not Available | PHUB001868 | 1881 | 242.167065328 | C17H22O | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | Panaxynone | | UQEBOJRXTNLPKZ-KHPPLWFESA-N | 4117-11-7 | (9Z)-heptadeca-1,9-dien-4,6-diyn-3-one | 242.362 | 2.08e-03 g/l | 5.99 | -5.07 | InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10- | CCCCCCC\C=C/CC#CC#CC(=O)C=C | -6.472143170179478 | | Carrot / Celeriac / Parsnip | | | Show Entry |
| Falcarinolone | Not Available | PHUB001869 | 1882 | 258.161979948 | C17H22O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | STNWZOBISHHDCD-UVTDQMKNSA-N | 18089-23-1 | (9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one | 258.361 | 3.97e-03 g/l | 4.70 | -4.81 | InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10- | CCCCCCC\C=C/C(O)C#CC#CC(=O)C=C | -3.5708629485243377 | 13.234881233369144 | Caraway / Carrot / Celeriac / Parsley / Parsnip | | | Show Entry |
| Myo-inositol | Not Available | PHUB001870 | 1883 | 180.063388106 | C6H12O6 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | Cyclohexitol | | CDAISMWEOUEBRE-GPIVLXJGSA-N | 87-89-8 | (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol | 180.156 | 4.85e+02 g/l | -2.59 | 0.43 | InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- | O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O | -3.6457598380654486 | 12.285497953856298 | | | | Show Entry |
| Quercetin 4'-O-sulfate | Not Available | PHUB001871 | 1884 | 381.999467696 | C15H10O10S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | WNILMGLHADIIDH-UHFFFAOYSA-N | | [2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid | 382.3 | 4.99e-01 g/l | 0.70 | -2.88 | InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-10(8(17)3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23) | OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(OS(O)(=O)=O)C=C1 | -4.114679334206395 | -2.5985183805213077 | | | | Show Entry |
| alpha-Tocopherol | Not Available | PHUB001872 | 1885 | 430.38108085 | C29H50O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | (+)-α-tocopherol; Vitamin E | | GVJHHUAWPYXKBD-IEOSBIPESA-N | 59-02-9 | (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol | 430.717 | 7.04e-06 g/l | 8.84 | -7.79 | InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1 | -4.852614901775799 | 10.802178125613777 | | | | Show Entry |
| 4-O-Methylgallic acid 3-O-sulfate | Not Available | PHUB001873 | 1886 | 263.993988392 | C8H8O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | LMJIEJLSDJBABY-UHFFFAOYSA-N | | 3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid | 264.2 | 4.01e+00 g/l | -0.53 | -1.82 | InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14) | COC1=C(O)C=C(C=C1OS(O)(=O)=O)C(O)=O | -5.005232438265872 | -2.6700075590236056 | | | | Show Entry |
| Quercetin disulfate | Not Available | PHUB001874 | 1887 | 461.95628273 | C15H10O13S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | QSVDYMPRHIGMGH-UHFFFAOYSA-N | | {3,5-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-7-yl}oxidanesulfonic acid | 462.35 | 2.22e-01 g/l | -0.69 | -3.32 | InChI=1S/C15H10O13S2/c16-8-2-1-6(3-10(8)28-30(23,24)25)15-14(19)13(18)12-9(17)4-7(5-11(12)26-15)27-29(20,21)22/h1-5,16-17,19H,(H,20,21,22)(H,23,24,25) | OC1=C(OS(O)(=O)=O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1 | -4.189635891745295 | -2.975029848313068 | | | | Show Entry |
| Betonicine | Not Available | PHUB001875 | 1888 | 159.089543283 | C7H13NO3 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 4-Hydroxyproline betaine; 4-Hydroxystachydrine; Achillein | | MUNWAHDYFVYIKH-RITPCOANSA-N | | (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate | 159.185 | 1.22e+01 g/l | -1.54 | -1.24 | InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 | C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O | -3.557011720295096 | 3.058456074103659 | Horehound | | | Show Entry |
| Betuletol | Not Available | PHUB001876 | 1889 | 330.073952791 | C17H14O7 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 6,4'-Dimethoxy-3,5,7-trihydroxyflavone | | MSLBFGWANLXSOK-UHFFFAOYSA-N | 35214-88-1 | 3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one | 330.292 | 8.32e-02 g/l | 2.35 | -3.60 | InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3 | COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O | -3.919639326303234 | 6.908481704225138 | Apricot / Chicory | | | Show Entry |
| Cerasinone | Not Available | PHUB001878 | 1891 | 330.1103383 | C18H18O6 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | 7-Hydroxy-2',4',5-trimethoxyflavanone | | JVUGHKAZGNYYCA-UHFFFAOYSA-N | 64166-14-9 | 2-(2,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one | 330.336 | 4.78e-02 g/l | 1.60 | -3.84 | InChI=1S/C18H18O6/c1-21-11-4-5-12(14(8-11)22-2)15-9-13(20)18-16(23-3)6-10(19)7-17(18)24-15/h4-8,15,19H,9H2,1-3H3 | COC1=CC(OC)=C(C=C1)C1CC(=O)C2=C(OC)C=C(O)C=C2O1 | -4.280543350878845 | 7.857101795427936 | Tart cherry | | | Show Entry |
| Ephedrannin A | Not Available | PHUB001879 | 1892 | 556.100561464 | C30H20O11 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | | | GPBSBBVDERLESN-QZFRTWIZSA-N | | (1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),5,9,15(20),16,18-heptaen-7-one | 556.479 | 4.34e-02 g/l | 3.31 | -4.11 | InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1 | O[C@H]1[C@H]2C3=C(O[C@@]1(OC1=C2C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C=C(O)C=C3O | -3.8838549896858034 | 7.165066351673676 | | | | Show Entry |
| Tectochrysin | Not Available | PHUB001880 | 1893 | 268.073558866 | C16H12O4 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | 5-hydroxy-7-methoxyflavone | | IRZVHDLBAYNPCT-UHFFFAOYSA-N | 520-28-5 | 5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one | 268.268 | 5.22e-02 g/l | 3.71 | -3.71 | InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 | COC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=CC=C1 | -4.745726102201756 | 7.3657161979522305 | Tart cherry | Tectochrysin | | Show Entry |
| all-trans-retinol | Not Available | PHUB001881 | 1894 | 286.229665586 | C20H30O | Not Available | Not Available | Not Available | Terpenoid metabolites | Carotenoid metabolites | Not Available | Retinol; Vitamin A | | FPIPGXGPPPQFEQ-HWCYFHEPSA-N | 11103-57-4 | (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol | 286.459 | 7.58e-03 g/l | 6.38 | -4.58 | InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13- | C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C | -2.1707943115512176 | 16.435769749539965 | | | | Show Entry |
| gamma-Tocopherol | Not Available | PHUB001883 | 1896 | 416.365430786 | C28H48O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | 7,8-dimethyltocol | | QUEDXNHFTDJVIY-DQCZWYHMSA-N | 54-28-4 | (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol | 416.69 | 7.37e-06 g/l | 8.81 | -7.75 | InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1 | -4.852416276824041 | 10.470460494566392 | | | | Show Entry |
| 6-Sulfatoxymelatonin | Not Available | PHUB001884 | 1897 | 328.072907417 | C13H16N2O6S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 6-Hydroxymelatonin sulfate; 6-Sulphatoxymelatonin | | QQEILXDLZRLTME-UHFFFAOYSA-N | 2208-40-4 | [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxidanesulfonic acid | 328.34 | 1.10e-01 g/l | -0.40 | -3.47 | InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19) | [H]N(CCC1=CN([H])C2=CC(OS(O)(=O)=O)=C(OC)C=C12)C(C)=O | -1.3913380034951062 | -2.042946160189616 | | Melatonin | | Show Entry |
| Cerasin | Not Available | PHUB001885 | 1898 | 330.1103383 | C18H18O6 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | CWMMCBXYWVPWJL-FNORWQNLSA-N | | (2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one | 330.336 | 1.72e-02 g/l | 3.02 | -4.28 | InChI=1S/C18H18O6/c1-22-13-6-4-11(16(10-13)23-2)5-7-14(20)18-15(21)8-12(19)9-17(18)24-3/h4-10,19,21H,1-3H3/b7-5+ | COC1=CC(OC)=C(\C=C\C(=O)C2=C(OC)C=C(O)C=C2O)C=C1 | -4.382754120389406 | 7.197876875754718 | Tart cherry | | | Show Entry |
| Retinal | Not Available | PHUB001886 | 1899 | 284.214015522 | C20H28O | Not Available | Not Available | Not Available | Terpenoid metabolites | Carotenoid metabolites | Not Available | all-trans-Retinal; all-trans-retinaldehyde; all-trans-Retinene; Vitamin A aldehyde | | NCYCYZXNIZJOKI-OVSJKPMPSA-N | 116-31-4 | (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal | 284.443 | 4.20e-03 g/l | 6.62 | -4.83 | InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ | C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O | -4.061304726121949 | | | Carotene-beta | | Show Entry |
| Methyl p-Coumaric acid | Not Available | PHUB001887 | 1900 | 178.062994182 | C10H10O3 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | Methyl 4-hydroxycinnamate; Methyl p-Coumarate; p-Hydroxycinnamic acid methyl ester; trans-p-Coumaric Acid Methyl Ester | | NITWSHWHQAQBAW-QPJJXVBHSA-N | 3943-97-3 | methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | 178.187 | 9.78e-01 g/l | 2.42 | -2.26 | InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+ | COC(=O)\C=C\C1=CC=C(O)C=C1 | -5.954730133757687 | 9.398704446238039 | | | | Show Entry |
| Eugenol sulfate | Not Available | PHUB001888 | 1901 | 244.04054466 | C10H12O5S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | | | XWAZTQUZONPJEW-UHFFFAOYSA-N | | [2-methoxy-4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid | 244.26 | 2.84e-01 g/l | 0.16 | -2.93 | InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3,5-7H,1,4H2,2H3,(H,11,12,13) | COC1=C(OS(O)(=O)=O)C=CC(CC=C)=C1 | -4.9182845049623705 | -1.9879252851852858 | | | | Show Entry |
| Vanillyl alcohol | Not Available | PHUB001889 | 1902 | 154.062994182 | C8H10O3 | Polyphenols | Miscellaneous polyphenols | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Miscellaneous polyphenol metabolites | 4-(hydroxymethyl)-2-methoxyphenol; 4-Hydroxy-3-methoxy-benzenemethanol; Vanillic alcohol | | ZENOXNGFMSCLLL-UHFFFAOYSA-N | 498-00-0 | 4-(hydroxymethyl)-2-methoxyphenol | 154.165 | 2.94e+01 g/l | 0.50 | -0.72 | InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 | COC1=CC(CO)=CC=C1O | -2.817579686041258 | 9.915136507660787 | | | | Show Entry |
| Chavicol | Not Available | PHUB001890 | 1903 | 134.073164942 | C9H10O | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 4-(2-Propenyl)phenol; 4-Allylphenol; p-Hydroxyallylbenzene | | RGIBXDHONMXTLI-UHFFFAOYSA-N | 501-92-8 | 4-(prop-2-en-1-yl)phenol | 134.178 | 2.46e+00 g/l | 2.46 | -1.74 | InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2 | OC1=CC=C(CC=C)C=C1 | -5.958425173561263 | 9.50147367907245 | | | | Show Entry |
| Chavicol sulfate | Not Available | PHUB001891 | 1904 | 214.029979976 | C9H10O4S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | 4-Allylphenol sulfate | | KFDHKOFCRYUXLA-UHFFFAOYSA-N | | [4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid | 214.24 | 5.52e-01 g/l | 0.11 | -2.59 | InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12) | OS(=O)(=O)OC1=CC=C(CC=C)C=C1 | | -1.8963618921446102 | | | | Show Entry |
| 5-Hydroxymethyl-2-furoic acid | Not Available | PHUB001892 | 1905 | 142.026608673 | C6H6O4 | Miscellaneous phytochemicals | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 5-(Hydroxymethyl)-2-furancarboxylic acid; 5-(Hydroxymethyl)furoic acid; Sumikis' acid | | PCSKKIUURRTAEM-UHFFFAOYSA-N | | 5-(hydroxymethyl)furan-2-carboxylic acid | 142.11 | 3.09e+01 g/l | 0.11 | -0.66 | InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) | OCC1=CC=C(O1)C(O)=O | -3.152148739312927 | 3.1124562891214937 | | | | Show Entry |
| 5-Hydroxymethylfurfural | Not Available | PHUB001893 | 1906 | 126.031694053 | C6H6O3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 5-(Hydroxymethyl)-2-furaldehyde; 5-(Hydroxymethyl)-2-furancarbonal; 5-(Hydroxymethyl)-2-furancarboxaldehyde; 5-(Hydroxymethyl)furfural.; 5-(Hydroxymethyl)furfuraldehyde.; 5-HMF; 5-Hydroxymethyl-2-formylfuran | | NOEGNKMFWQHSLB-UHFFFAOYSA-N | 67-47-0 | 5-(hydroxymethyl)furan-2-carbaldehyde | 126.111 | 3.11e+01 g/l | -0.17 | -0.61 | InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 | OCC1=CC=C(O1)C=O | -3.080950200023614 | 13.64573265856331 | European plum | | | Show Entry |
| (5-carboxylic acid-2-furoyl)glycine | Not Available | PHUB001894 | 1907 | 213.027336949 | C8H7NO6 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | BMLDRTOFHSQTSR-UHFFFAOYSA-N | | 5-[(carboxymethyl)carbamoyl]furan-2-carboxylic acid | 213.145 | 1.13e+00 g/l | 0.10 | -2.28 | InChI=1S/C8H7NO6/c10-6(11)3-9-7(12)4-1-2-5(15-4)8(13)14/h1-2H,3H2,(H,9,12)(H,10,11)(H,13,14) | OC(=O)CNC(=O)C1=CC=C(O1)C(O)=O | -3.1890821666688143 | 2.7729618646070904 | | | | Show Entry |
| 4-Methylthio-3-butenyl isothiocyanate | Not Available | PHUB001895 | 1908 | 159.017641642 | C6H9NS2 | N-containing compounds | Isothiocyanates | Not Available | Not Available | Not Available | Not Available | Raphasatin | | RYSPJKHYSHFYEB-HWKANZROSA-N | | (1E)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene | 159.27 | 1.09e-01 g/l | 2.99 | -3.17 | InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3+ | CS\C=C\CCN=C=S | 1.3497662213058896 | | Radish | | | Show Entry |
| 3'-Methyl-epicatechin-7-O-glucuronide | 3′-Methoxy-(−)-epicatechin-7-glucuronide | PHUB001896 | 1909 | 480.126776213 | C22H24O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | MZJSKSYVZZIYPF-VMEILSNUSA-N | | 6-{[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 480.422 | 2.28e+00 g/l | 0.27 | -2.32 | InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)19-13(25)7-10-12(24)5-9(6-14(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16?,17?,18?,19-,20?,22?/m1/s1 | COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OC1OC(C(O)C(O)C1O)C(O)=O)=C2 | -3.292411375820786 | 2.843922042199331 | | (-)-Epicatechin | | Show Entry |
| 3-n-Butyl phthalide | Not Available | PHUB001897 | 1910 | 190.099379691 | C12H14O2 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | HJXMNVQARNZTEE-UHFFFAOYSA-N | 6066-49-5 | 3-butyl-1,3-dihydro-2-benzofuran-1-one | 190.242 | 6.54e-02 g/l | 3.00 | -3.46 | InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 | CCCCC1OC(=O)C2=C1C=CC=C2 | -6.930943319783303 | 9.37893362240197 | Celeriac | | | Show Entry |
| Falcarindiol-3-acetate | Not Available | PHUB001898 | 1911 | 278.188194697 | C17H26O3 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | OTALOBDRHDYQFQ-LJSRDHQOSA-N | 111264-34-7 | (3R,8S,9Z)-8-hydroxypentadeca-1,4,6,9-tetraen-3-yl acetate | 278.392 | 4.97e-03 g/l | 4.42 | -4.75 | InChI=1S/C17H26O3/c1-4-6-7-8-9-12-16(19)13-10-11-14-17(5-2)20-15(3)18/h5,9-14,16-17,19H,2,4,6-8H2,1,3H3/b12-9-,13-10?,14-11?/t16-,17+/m0/s1 | CCCCC\C=C/[C@H](O)C=CC=C[C@H](OC(C)=O)C=C | -1.9186794396946156 | 17.012156271556083 | | | | Show Entry |
| Glucoraphasatin | 4-Methylthio-3-butenyl-glucosinolate | PHUB001899 | 1912 | 419.037844782 | C12H21NO9S3 | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | 4-Methylsulfanyl-3-butenyl glucosinolate; 4-Methylthio-3-butenyl glucosinolate; 4-Methylthiobutenyl glucosinolate; Dehydroerucin; Glucodehydroerucin; MTBITC | | WKDRWPTXVNSBKA-FGZYSFEDSA-N | 28463-23-2 | {[(Z)-[(4E)-5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid | 419.48 | 3.50e+00 g/l | -1.32 | -2.08 | InChI=1S/C12H21NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,18,19,20)/b5-3+,13-8-/t7-,9-,10+,11-,12+/m1/s1 | CS\C=C\CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O | -0.26990316073686327 | -3.581169310433021 | Daikon radish / Radish | | | Show Entry |
| Sulforaphene | (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene | PHUB001900 | 1913 | 175.012556262 | C6H9NOS2 | N-containing compounds | Isothiocyanates | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | Raphanin | | QKGJFQMGPDVOQE-HWKANZROSA-N | 592-95-0 | (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene | 175.26 | 1.89e+00 g/l | 1.62 | -1.97 | InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ | CS(=O)\C=C\CCN=C=S | 0.6645165418591774 | | Broccoli / Radish / Radish sprouts | | | Show Entry |
| Sulforaphane-N-acetyl-L-cysteine | 1-isothiocyanato-4-(methylsulfinyl)butane-N-acetyl-L-cysteine | PHUB001901 | 1914 | 340.058520654 | C11H20N2O4S3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 1-isothiocyanato-4-(methylsulfinyl)butane-N-acetylcysteine; N-acetyl-S-[[[4-(methylsulfinyl)butyl]amino]thioxomethyl]-L-cysteine | | IIHBKTCHILXGOT-UHFFFAOYSA-N | | 2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid | 340.47 | 2.07e-01 g/l | 0.12 | -3.22 | InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16) | CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(O)=O | -1.996746037279895 | 3.966462346475057 | Broccoli / Broccoli sprouts / Radish | Sulforaphane / Glucoraphanin / Glucoraphenin | | Show Entry |
| 3,3′-Diindolylmethane | 3-(1H-indol-3-ylmethyl)-1H-indole | PHUB001902 | 1915 | 246.115698459 | C17H14N2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | | | VFTRKSBEFQDZKX-UHFFFAOYSA-N | 1968-05-4 | 3-[(1H-indol-3-yl)methyl]-1H-indole | 246.313 | | | | InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 | C(C1=CNC2=C1C=CC=C2)C1=CNC2=C1C=CC=C2 | | 16.516569971636585 | Broccoli / Brussel sprouts / Radish | Indole-3-carbinol / Glucobrassicin | | Show Entry |
| Tragopogonic acid | Not Available | PHUB001903 | 1916 | 288.063388106 | C15H12O6 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | LNNHADLJQPXYGH-UHFFFAOYSA-N | | 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid | 288.255 | 1.18e-01 g/l | 2.35 | -3.39 | InChI=1S/C15H12O6/c16-10-3-1-8(2-4-10)12(18)6-9-5-11(17)7-13(19)14(9)15(20)21/h1-5,7,16-17,19H,6H2,(H,20,21) | OC(=O)C1=C(O)C=C(O)C=C1CC(=O)C1=CC=C(O)C=C1 | -5.7729917606853345 | 2.8835647450691986 | Common salsify | | | Show Entry |
| Thunberginol C | Not Available | PHUB001904 | 1917 | 272.068473486 | C15H12O5 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | WMAITHDYVBQITD-UHFFFAOYSA-N | 147517-06-4 | 6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one | 272.256 | 1.64e-01 g/l | 2.14 | -3.22 | InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2 | OC1=CC=C(C=C1)C1CC2=C(C(O)=CC(O)=C2)C(=O)O1 | -4.010856615539103 | 8.459881804053804 | Common salsify | | | Show Entry |
| Scorzocreticoside I | Not Available | PHUB001905 | 1918 | 612.205420459 | C28H36O15 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | HTUYMKDNLBAKCJ-GONVMGGRSA-N | 393510-25-3 | (3S,4R)-2-(hydroxymethyl)oxane-3,4,5-triol; 7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | 612.581 | 1.22e+00 g/l | 0.40 | -2.56 | InChI=1S/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14?,17?,19-,20+,21?,22-;3?,4?,5-,6-/m11/s1 | OCC1OCC(O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)C1CC(=O)C2=C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C=C(O)C=C2O1 | -2.9810923463048313 | 7.81190181875162 | Common salsify | | | Show Entry |
| Elemicin | Not Available | PHUB001906 | 1919 | 208.109944375 | C12H16O3 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | BPLQKQKXWHCZSS-UHFFFAOYSA-N | 487-11-6 | 1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene | 208.257 | 1.44e-01 g/l | 3.03 | -3.16 | InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 | COC1=CC(CC=C)=CC(OC)=C1OC | -4.445994562074973 | | Banana / Nutmeg | Methoxyeugenol | | Show Entry |
| Methoxyeugenol | Not Available | PHUB001907 | 1920 | 194.094294311 | C11H14O3 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | 2,6-Dimethoxychavicol; 4-Allylsyringol | | FWMPKHMKIJDEMJ-UHFFFAOYSA-N | 6627-88-9 | 2,6-dimethoxy-4-(prop-2-en-1-yl)phenol | 194.23 | 1.59e+00 g/l | 2.23 | -2.09 | InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3 | COC1=CC(CC=C)=CC(OC)=C1O | -4.603104312142213 | 9.335852773119273 | Banana / Star anise | Methoxyeugenol glucuronide | | Show Entry |
| Nasunin (-cis) | Not Available | PHUB001908 | 1921 | 905.234614129 | C41H45O23 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | Delphinidin-3-(p-coumaroylrutinoside)-5-glucoside | | KDJOUYPDRNJKNA-UHFFFAOYSA-O | | 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 905.787 | 5.15e-01 g/l | 1.49 | -3.26 | InChI=1S/C41H44O23/c1-14-36(63-26(46)7-4-15-2-5-17(42)6-3-15)31(51)35(55)39(58-14)57-13-25-28(48)29(49)33(53)40(62-25)61-24-12-19-22(59-37(24)16-8-20(44)27(47)21(45)9-16)10-18(43)11-23(19)60-41-34(54)30(50)32(52)38(56)64-41/h2-12,14,25,28-36,38-41,48-56H,13H2,1H3,(H4-,42,43,44,45,46,47)/p+1 | CC1OC(OCC2OC(OC3=CC4=C(OC5OC(O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 | -3.954307129836016 | 6.611860091575505 | Eggplant | | | Show Entry |
| Nasunin (-trans) | Not Available | PHUB001909 | 1922 | 905.234614129 | C41H45O23 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | KDJOUYPDRNJKNA-UHFFFAOYSA-O | | 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | 905.787 | 5.15e-01 g/l | 1.49 | -3.26 | InChI=1S/C41H44O23/c1-14-36(63-26(46)7-4-15-2-5-17(42)6-3-15)31(51)35(55)39(58-14)57-13-25-28(48)29(49)33(53)40(62-25)61-24-12-19-22(59-37(24)16-8-20(44)27(47)21(45)9-16)10-18(43)11-23(19)60-41-34(54)30(50)32(52)38(56)64-41/h2-12,14,25,28-36,38-41,48-56H,13H2,1H3,(H4-,42,43,44,45,46,47)/p+1 | CC1OC(OCC2OC(OC3=CC4=C(OC5OC(O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 | -3.954307129836016 | 6.611860091575505 | Eggplant | | | Show Entry |
| 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline | Not Available | PHUB001910 | 1923 | 202.110613079 | C12H14N2O | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | | | GHKJDZJAHHVUTD-UHFFFAOYSA-N | | 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol | 202.257 | 5.26e-01 g/l | 1.57 | -2.59 | InChI=1S/C12H14N2O/c1-7-12-9(4-5-13-7)10-6-8(15)2-3-11(10)14-12/h2-3,6-7,13-15H,4-5H2,1H3 | CC1NCCC2=C1NC1=CC=C(O)C=C21 | 9.02852349454316 | 9.709699625617514 | Banana / Kiwi / Pineapple / Tomato | 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfate | | Show Entry |
| Phylloquinone | Not Available | PHUB001911 | 1924 | 450.349780721 | C31H46O2 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | Phyllohydroquinone; Phytomenadione; Phytonadione; Vitamin K1 | | MBWXNTAXLNYFJB-UHFFFAOYSA-N | 84-80-0 | 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione | 450.707 | 5.92e-05 g/l | 8.48 | -6.88 | InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3 | CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O | -7.22434341203462 | | Broccoli / Canola oil / Carrot / Celery leaves / Common cabbage / Cucumber / Globe artichoke / Green tea / Lettuce / Olive oil / Onion / Pepper / Potato / Radish / soybean oil / Spinach / Sweet potato / Tomato | 2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone / 2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone / Phylloquinone | | Show Entry |
| Pheophytin | Not Available | PHUB001912 | 1925 | 870.565921499 | C55H74N4O5 | Miscellaneous phytochemicals | Chlorophylls | Not Available | Not Available | Not Available | Not Available | | | CQIKWXUXPNUNDV-QJHQLPLASA-N | 603-17-8 | methyl (21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate | 871.22 | 1.91e-04 g/l | 8.56 | -6.66 | InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51?/m1/s1 | CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)C3C(=O)OC | 4.9482287372694405 | 11.775447866729511 | | | | Show Entry |
| Pheophorbide a | Not Available | PHUB001913 | 1926 | 592.268570275 | C35H36N4O5 | Miscellaneous phytochemicals | Chlorophylls | Not Available | Not Available | Not Available | Not Available | | | NSFSLUUZQIAOOX-QEWKCGBTSA-N | 15664-29-6 | 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid | 592.696 | 1.63e-02 g/l | 4.53 | -4.56 | InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1 | CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(O)=O)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC | 4.975507385799566 | 3.6100110770847222 | | | | Show Entry |
| Diosgenin | Not Available | PHUB001915 | 1928 | 414.313395212 | C27H42O3 | Terpenoids | Triterpenoids | Saponins | Terpenoid metabolites | Triterpenoid metabolites | Saponins (parent, host and microbial metabolites) | | | WQLVFSAGQJTQCK-VKROHFNGSA-N | 512-04-9 | (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol | 414.63 | 5.52e-04 g/l | 4.15 | -5.88 | InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 | [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2 | -1.3962771891939112 | 18.204289505503816 | Carrot / Yam | | | Show Entry |
| caffeic acid-3'-O-glucuronide | 4′-Hydroxycinnamic acid-3′-glucuronide | PHUB001916 | 1929 | 356.074346715 | C15H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | BSOMSDFTZKNUHY-DUXPYHPUSA-N | | 6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 356.283 | 6.29e+00 g/l | 0.69 | -1.75 | InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+ | OC1C(OC2=C(O)C=CC(\C=C\C(O)=O)=C2)OC(C(O)C1O)C(O)=O | -3.6868279771414696 | 2.8794562240175425 | | Caffeic acid / Orange flavanones / Cranberry (Poly)phenols / Coffee Chlorogenic acids / Globe artichoke (Poly)phenols | | Show Entry |
| caffeic acid-4'-O-glucuronide | 3'-Hydroxycinnamic acid-4'-glucuronide | PHUB001917 | 1930 | 356.074346715 | C15H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | LTGOIJNQWZWJRF-DUXPYHPUSA-N | | 6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 356.283 | 6.10e+00 g/l | 0.71 | -1.77 | InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+ | OC1C(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)OC(C(O)C1O)C(O)=O | -3.686827975281513 | 2.8539449014272864 | | Caffeic acid / Orange flavanones / Cranberry (Poly)phenols / Coffee Chlorogenic acids / Globe artichoke (Poly)phenols | | Show Entry |
| caffeic acid-4-O-sulfate | 3'-Hydroxycinnamic acid-4'-sulfate | PHUB001918 | 1931 | 259.999073772 | C9H8O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | SNVAIAITQIIEMQ-DUXPYHPUSA-N | | (2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid | 260.22 | 7.28e-01 g/l | -0.36 | -2.55 | InChI=1S/C9H8O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+ | OC(=O)\C=C\C1=CC(O)=C(OS(O)(=O)=O)C=C1 | -4.428269762923367 | -2.3524301466084654 | | Caffeic acid / Rosmarinic acid / Orange flavanones / Coffee Chlorogenic acids / Globe artichoke (Poly)phenols / Grape (Poly)phenols / Coffee hydroxycinnamates | | Show Entry |
| 3'-Methoxy-4'-hydroxyphenylacetic acid | 3′-Methoxy-4′-hydroxyphenylacetic acid | PHUB001920 | 1933 | 182.057908802 | C9H10O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | QRMZSPFSDQBLIX-UHFFFAOYSA-N | | 2-(4-hydroxy-3-methoxyphenyl)acetic acid | 182.175 | 2.72e+00 g/l | 1.02 | -1.83 | InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) | COC1=CC(CC(O)=O)=CC=C1O | -4.892538176084046 | 3.7448569898637887 | | Caffeic acid / Orange flavanones / Black tea Flavan-3-ols | | Show Entry |
| 3-Hydroxybenzoic acid-4-sulfate | 3-Hydroxybenzoic acid-4-sulfate | PHUB001921 | 1934 | 247.999073772 | C8H8O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | ZQTJTTSZJNFQGJ-UHFFFAOYSA-N | | 2-[3-hydroxy-4-(sulfooxy)phenyl]acetic acid | 248.21 | 3.02e+00 g/l | -0.78 | -1.91 | InChI=1S/C8H8O7S/c9-6-3-5(4-8(10)11)1-2-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14) | OC(=O)CC1=CC(O)=C(OS(O)(=O)=O)C=C1 | -4.421460085600957 | -2.3575815891937606 | | Caffeic acid / Orange flavanones / Black tea Flavan-3-ols | | Show Entry |
| Apigenin 7-O-rutinoside | Not Available | PHUB001923 | 1936 | 578.163555646 | C27H30O14 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | Apigenin 7-glycosides; 7-O-[α-L-Rhamnopyranosyl-(1→6)-β-D-glucopyranoside]; Isorhoifolin | | FKIYLTVJPDLUDL-WCDRIBADSA-N | 552-57-8 | 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one | 578.523 | 1.91e+00 g/l | -0.00 | -2.48 | InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21-,22+,23+,24+,25-,26+,27-/m1/s1 | C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -3.612182351683661 | 7.297634775502368 | Globe artichoke / Olive, black / Peppermint | Apigenin | | Show Entry |
| Cynaropicrin | Not Available | PHUB001924 | 1937 | 346.141638428 | C19H22O6 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | KHSCYOFDKADJDJ-NQLMQOPMSA-N | 35730-78-0 | (3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate | 346.379 | 1.60e+00 g/l | 0.54 | -2.34 | InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1 | [H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)C(=C)CO | -2.844123071929464 | 14.42236521753816 | Globe artichoke | | | Show Entry |
| Dehydrocyanaropicrin | Not Available | PHUB001925 | 1938 | 344.125988364 | C19H20O6 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | MSTZNVVCBOEAGA-UHFFFAOYSA-N | | 3,6,9-trimethylidene-2,8-dioxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate | 344.363 | 8.22e-01 g/l | 0.86 | -2.62 | InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2 | OCC(=C)C(=O)OC1CC(=C)C2CC(=O)C(=C)C2C2OC(=O)C(=C)C12 | -2.844123071991972 | 14.896377153746238 | Globe artichoke | | | Show Entry |
| m-coumaric acid 3-O-sulfate | Not Available | PHUB001926 | 1939 | 244.004159152 | C9H8O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 3-Hydroxycinnamic acid 3-O-sulfate; 3-Hydroxycinnamic acid 3-O-sulphate | | YPXHXDXMTWPQTO-SNAWJCMRSA-N | | (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid | 244.22 | | | | InChI=1S/C9H8O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+ | OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=CC=C1 | | -2.1474736995432595 | | Rosmarinic acid | | Show Entry |
| Urolithin M6 | 3,8,9,10-tetrahydroxy-urolithin | PHUB001927 | 1940 | 260.032087978 | C13H8O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,8,9,10-tetrahydroxy urolithin; 3,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one | | LGXFTZDSEIQMMP-UHFFFAOYSA-N | 1006683-97-1 | 3,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one | 260.201 | 4.72e-01 g/l | 1.96 | -2.74 | InChI=1S/C13H8O6/c14-5-1-2-6-9(3-5)19-13(18)7-4-8(15)11(16)12(17)10(6)7/h1-4,14-17H | OC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1O)C(=O)O2 | -6.73268664037721 | 7.027119663803604 | | Ellagic acid | | Show Entry |
| Urolithin E | Not Available | PHUB001928 | 1941 | 260.032087978 | C13H8O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,4,8,10,terahydroxy urolithin | | UAOUKWCOBPGDDF-UHFFFAOYSA-N | | 3,4,8,10-tetrahydroxy-6H-benzo[c]chromen-6-one | 260.201 | 4.65e-01 g/l | 1.93 | -2.75 | InChI=1S/C13H8O6/c14-5-3-7-10(9(16)4-5)6-1-2-8(15)11(17)12(6)19-13(7)18/h1-4,14-17H | OC1=CC2=C(C(O)=C1)C1=C(OC2=O)C(O)=C(O)C=C1 | -4.688167755291458 | 6.911551735232954 | | | | Show Entry |
| Urolithin M6R | Not Available | PHUB001929 | 1942 | 260.032087978 | C13H8O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 4,8,9,10 tertahydroxy urolithin | | KJYATAZQTTUJHP-UHFFFAOYSA-N | | 4,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one | 260.201 | 5.35e-01 g/l | 1.99 | -2.69 | InChI=1S/C13H8O6/c14-7-3-1-2-5-9-6(13(18)19-12(5)7)4-8(15)10(16)11(9)17/h1-4,14-17H | OC1=CC=CC2=C1OC(=O)C1=C2C(O)=C(O)C(O)=C1 | -4.368511973509058 | 7.113231254175636 | | Ellagic acid | | Show Entry |
| Urolithin F | Not Available | PHUB001930 | 1943 | 260.032087978 | C13H8O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,4,9,10 terrahydroxy urolithin | | QDCDHGUGRIHLOR-UHFFFAOYSA-N | | 3,4,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one | 260.201 | 5.51e-01 g/l | 1.96 | -2.67 | InChI=1S/C13H8O6/c14-7-4-2-6-9(10(7)16)5-1-3-8(15)11(17)12(5)19-13(6)18/h1-4,14-17H | OC1=C(O)C2=C(C=C1)C1=C(C=CC(O)=C1O)C(=O)O2 | -4.688489826611869 | 7.159233566301126 | | | | Show Entry |
| Urolithin M7 | 3,8,10-trihydroxy-urolithin | PHUB001931 | 1944 | 244.037173358 | C13H8O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,8,10 trihydroxy urolithin; 3,8,10-trihydroxy-6H-benzo[c]chromen-6-one | | AKJHSPSPAOUDFT-UHFFFAOYSA-N | 531512-26-2 | 3,8,10-trihydroxy-6H-benzo[c]chromen-6-one | 244.202 | 4.16e-01 g/l | 2.22 | -2.77 | InChI=1S/C13H8O5/c14-6-1-2-8-11(5-6)18-13(17)9-3-7(15)4-10(16)12(8)9/h1-5,14-16H | OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1O)C(=O)O2 | -6.90863745503257 | 6.902075460530994 | | Ellagic acid | | Show Entry |
| Urolithin CR | Not Available | PHUB001932 | 1945 | 244.037173358 | C13H8O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 4,8,9 trihydroxy urolithin | | CGAMJZWNUGVGRO-UHFFFAOYSA-N | | 4,8,9-trihydroxy-6H-benzo[c]chromen-6-one | 244.202 | 4.36e-01 g/l | 2.19 | -2.75 | InChI=1S/C13H8O5/c14-9-3-1-2-6-7-4-10(15)11(16)5-8(7)13(17)18-12(6)9/h1-5,14-16H | OC1=CC2=C(C=C1O)C1=C(OC2=O)C(O)=CC=C1 | -4.366220461535047 | 7.406030064964707 | | Ellagic acid | | Show Entry |
| Urolithin M7R | Not Available | PHUB001933 | 1946 | 244.037173358 | C13H8O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 4,8,10 trihydroxy urolithin | | QDNNGFSCGOXJFB-UHFFFAOYSA-N | | 4,8,10-trihydroxy-6H-benzo[c]chromen-6-one | 244.202 | 4.86e-01 g/l | 2.10 | -2.70 | InChI=1S/C13H8O5/c14-6-4-8-11(10(16)5-6)7-2-1-3-9(15)12(7)18-13(8)17/h1-5,14-16H | OC1=CC2=C(C(O)=C1)C1=C(OC2=O)C(O)=CC=C1 | -4.368264105979227 | 6.921284907201889 | | Ellagic acid | | Show Entry |
| 4,9,10-Trihydroxyurolithin | Not Available | PHUB001934 | 1947 | 244.037173358 | C13H8O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | HAEQUWQZLFLSTQ-UHFFFAOYSA-N | | 4,9,10-trihydroxy-6H-benzo[c]chromen-6-one | 244.202 | 5.19e-01 g/l | 2.04 | -2.67 | InChI=1S/C13H8O5/c14-8-5-4-7-10(11(8)16)6-2-1-3-9(15)12(6)18-13(7)17/h1-5,14-16H | OC1=CC=CC2=C1OC(=O)C1=C2C(O)=C(O)C=C1 | -4.36862251225279 | 7.252727117963128 | | | | Show Entry |
| 3,4,9-Trihydroxyurolithin | Not Available | PHUB001936 | 1949 | 244.037173358 | C13H8O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | OQLAFNHSUOLEAD-UHFFFAOYSA-N | | 3,4,9-trihydroxy-6H-benzo[c]chromen-6-one | 244.202 | 4.33e-01 g/l | 2.22 | -2.75 | InChI=1S/C13H8O5/c14-6-1-2-8-9(5-6)7-3-4-10(15)11(16)12(7)18-13(8)17/h1-5,14-16H | OC1=CC2=C(C=C1)C(=O)OC1=C2C=CC(O)=C1O | -4.686226912721404 | 7.710620226888939 | | | | Show Entry |
| Urolithin G | 3,4,8 trihydroxy urolithin | PHUB001937 | 1950 | 244.037173358 | C13H8O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | YDELCCFAMXESST-UHFFFAOYSA-N | | 3,4,8-trihydroxy-6H-benzo[c]chromen-6-one | 244.202 | 4.13e-01 g/l | 2.22 | -2.77 | InChI=1S/C13H8O5/c14-6-1-2-7-8-3-4-10(15)11(16)12(8)18-13(17)9(7)5-6/h1-5,14-16H | OC1=CC2=C(C=C1)C1=C(OC2=O)C(O)=C(O)C=C1 | -4.6858984049705725 | 7.243628456883448 | | | | Show Entry |
| 8,9,10-Trihydroxyurolithin | Not Available | PHUB001938 | 1951 | 244.037173358 | C13H8O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | KJVXUMGOGWUTMT-UHFFFAOYSA-N | | 8,9,10-trihydroxy-6H-benzo[c]chromen-6-one | 244.202 | 4.92e-01 g/l | 2.00 | -2.70 | InChI=1S/C13H8O5/c14-8-5-7-10(12(16)11(8)15)6-3-1-2-4-9(6)18-13(7)17/h1-5,14-16H | OC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C=CC=C1 | -6.7327736545967305 | 7.145876707076685 | | | | Show Entry |
| 3,4,10-Trihydroxyurolithin | Not Available | PHUB001939 | 1952 | 244.037173358 | C13H8O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | YPSLXZBZWGFGBO-UHFFFAOYSA-N | | 3,4,10-trihydroxy-6H-benzo[c]chromen-6-one | 244.202 | 4.98e-01 g/l | 2.05 | -2.69 | InChI=1S/C13H8O5/c14-8-3-1-2-7-10(8)6-4-5-9(15)11(16)12(6)18-13(7)17/h1-5,14-16H | OC1=CC=CC2=C1C1=C(OC2=O)C(O)=C(O)C=C1 | -4.688262793245917 | 7.034901135461112 | | | | Show Entry |
| Urolithin AR | Not Available | PHUB001940 | 1953 | 228.042258738 | C13H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 4,8 dihydroxy urolithin | | RQCIOPIDAACJPK-UHFFFAOYSA-N | | 4,8-dihydroxy-6H-benzo[c]chromen-6-one | 228.203 | 2.76e-01 g/l | 1.67 | -2.92 | InChI=1S/C13H8O4/c14-7-4-5-8-9-2-1-3-11(15)12(9)17-13(16)10(8)6-7/h1-6,14-15H | OC1=CC2=C(C=C1)C1=C(OC2=O)C(O)=CC=C1 | -4.365970153958104 | 7.290518568827842 | | Ellagic acid | | Show Entry |
| Isourolithin AR | Not Available | PHUB001941 | 1954 | 228.042258738 | C13H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 4,9 dihydroxy urolithin | | JQZHONBMRSIPKR-UHFFFAOYSA-N | | 4,9-dihydroxy-6H-benzo[c]chromen-6-one | 228.203 | 2.93e-01 g/l | 1.73 | -2.89 | InChI=1S/C13H8O4/c14-7-4-5-9-10(6-7)8-2-1-3-11(15)12(8)17-13(9)16/h1-6,14-15H | OC1=CC2=C(C=C1)C(=O)OC1=C2C=CC=C1O | -4.366328186629049 | 8.258287672898275 | | | | Show Entry |
| 8,10-Dihydroxyurolithin | Not Available | PHUB001942 | 1955 | 228.042258738 | C13H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | DYWXBBLOQHWJTM-UHFFFAOYSA-N | | 8,10-dihydroxy-6H-benzo[c]chromen-6-one | 228.203 | 3.31e-01 g/l | 1.58 | -2.84 | InChI=1S/C13H8O4/c14-7-5-9-12(10(15)6-7)8-3-1-2-4-11(8)17-13(9)16/h1-6,14-15H | OC1=CC2=C(C(O)=C1)C1=C(OC2=O)C=CC=C1 | -6.910463769098476 | 6.95698626349441 | | | | Show Entry |
| 3,10-Dihydroxyurolithin | Not Available | PHUB001943 | 1956 | 228.042258738 | C13H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | LZKXOYQKPLJTBO-UHFFFAOYSA-N | | 3,10-dihydroxy-6H-benzo[c]chromen-6-one | 228.203 | 3.35e-01 g/l | 1.75 | -2.83 | InChI=1S/C13H8O4/c14-7-4-5-8-11(6-7)17-13(16)9-2-1-3-10(15)12(8)9/h1-6,14-15H | OC1=CC2=C(C=C1)C1=C(C=CC=C1O)C(=O)O2 | -7.060219946843354 | 7.006927016121719 | | | | Show Entry |
| 4,10-Dihydroxyurolithin | Not Available | PHUB001944 | 1957 | 228.042258738 | C13H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | YTFFUFMLOABUMM-UHFFFAOYSA-N | | 4,10-dihydroxy-6H-benzo[c]chromen-6-one | 228.203 | 3.54e-01 g/l | 1.54 | -2.81 | InChI=1S/C13H8O4/c14-9-5-2-4-8-11(9)7-3-1-6-10(15)12(7)17-13(8)16/h1-6,14-15H | OC1=CC=CC2=C1OC(=O)C1=C2C(O)=CC=C1 | -4.368371445006426 | 7.075268758206331 | | | | Show Entry |
| 3,4-Dihydroxyurolithin | Not Available | PHUB001945 | 1958 | 228.042258738 | C13H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | XVLDXKNPWFEZHU-UHFFFAOYSA-N | | 3,4-dihydroxy-6H-benzo[c]chromen-6-one | 228.203 | 2.95e-01 g/l | 1.73 | -2.89 | InChI=1S/C13H8O4/c14-10-6-5-8-7-3-1-2-4-9(7)13(16)17-12(8)11(10)15/h1-6,14-15H | OC1=C(O)C2=C(C=C1)C1=C(C=CC=C1)C(=O)O2 | -4.6859900699412655 | 7.89026547418587 | | | | Show Entry |
| 9,10-Dihydroxyurolithin | Not Available | PHUB001946 | 1959 | 228.042258738 | C13H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | UTEGQKZBAHXWAL-UHFFFAOYSA-N | | 9,10-dihydroxy-6H-benzo[c]chromen-6-one | 228.203 | 3.41e-01 g/l | 1.63 | -2.83 | InChI=1S/C13H8O4/c14-9-6-5-8-11(12(9)15)7-3-1-2-4-10(7)17-13(8)16/h1-6,14-15H | OC1=C(O)C2=C(C=C1)C(=O)OC1=C2C=CC=C1 | -6.414300021048364 | 7.2892979403907585 | | | | Show Entry |
| 8,9-Dihydroxyurolithin | Not Available | PHUB001947 | 1960 | 228.042258738 | C13H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | RNGUQXOVPRCDIT-UHFFFAOYSA-N | | 8,9-dihydroxy-6H-benzo[c]chromen-6-one | 228.203 | 2.94e-01 g/l | 1.67 | -2.89 | InChI=1S/C13H8O4/c14-10-5-8-7-3-1-2-4-12(7)17-13(16)9(8)6-11(10)15/h1-6,14-15H | OC1=CC2=C(C=C1O)C1=C(OC2=O)C=CC=C1 | -6.417886335715508 | 7.4398106974854805 | | | | Show Entry |
| Urolithin M5 | Not Available | PHUB001949 | 1962 | 276.027002598 | C13H8O7 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | 3,4,8,9,10 pentahydroxy urolithin | | ZELMDXUEWHBWPN-UHFFFAOYSA-N | | 3,4,8,9,10-pentahydroxy-6H-benzo[c]chromen-6-one | 276.2 | 6.26e-01 g/l | 1.75 | -2.64 | InChI=1S/C13H8O7/c14-6-2-1-4-8-5(3-7(15)9(16)11(8)18)13(19)20-12(4)10(6)17/h1-3,14-18H | OC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C(O)=C(O)C=C1 | -4.688391931732056 | 7.060879797726931 | | Ellagic acid | | Show Entry |
| Salsolinol-sulfate | Not Available | PHUB001950 | 1963 | 259.051443697 | C10H13NO5S | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | | | DFPNWHGWIXZYTR-LURJTMIESA-N | | [(1S)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]oxidanesulfonic acid | 259.28 | 1.40e+00 g/l | -1.08 | -2.27 | InChI=1S/C10H13NO5S/c1-6-8-5-9(12)10(16-17(13,14)15)4-7(8)2-3-11-6/h4-6,11-12H,2-3H2,1H3,(H,13,14,15)/t6-/m0/s1 | C[C@@H]1NCCC2=C1C=C(O)C(OS(O)(=O)=O)=C2 | 8.514430187268085 | -2.0760512044341493 | | (-)-Salsolinol | | Show Entry |
| Dopamine 3-O-sulfate | Not Available | PHUB001951 | 1964 | 233.035793632 | C8H11NO5S | Not Available | Not Available | Not Available | N-containing compound metabolites | Amine metabolites | Not Available | Dopamine 3-sulfate | | NZKRYJGNYPYXJZ-UHFFFAOYSA-N | 51317-41-0 | [5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid | 233.24 | 4.06e+00 g/l | -1.22 | -1.76 | InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) | NCCC1=CC(OS(O)(=O)=O)=C(O)C=C1 | 9.690975470011407 | -2.0656130835308564 | | Dopamine | Banana | Show Entry |
| Dopamine 4-O-sulfate | Not Available | PHUB001952 | 1965 | 233.035793632 | C8H11NO5S | Not Available | Not Available | Not Available | N-containing compound metabolites | Amine metabolites | Not Available | 3-Hydroxytyramine-4-O-sulfate; Dopamine 4-sulfate | | DEKNNWJXAQTLFA-UHFFFAOYSA-N | 38339-02-5 | [4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid | 233.24 | 3.76e+00 g/l | -1.19 | -1.79 | InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) | NCCC1=CC=C(OS(O)(=O)=O)C(O)=C1 | 9.635548288610206 | -2.0836583133295066 | | Dopamine | | Show Entry |
| Methoxyeugenol glucuronide | Not Available | PHUB001953 | 1966 | 370.126382288 | C17H22O9 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | APLPMGGRFBGNJD-JZJWZLNFSA-N | | (2S,4S)-6-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 370.354 | 6.67e+00 g/l | 0.43 | -1.74 | InChI=1S/C17H22O9/c1-4-5-8-6-9(23-2)14(10(7-8)24-3)25-17-13(20)11(18)12(19)15(26-17)16(21)22/h4,6-7,11-13,15,17-20H,1,5H2,2-3H3,(H,21,22)/t11-,12?,13?,15-,17?/m0/s1 | COC1=CC(CC=C)=CC(OC)=C1OC1O[C@@H](C(O)[C@H](O)C1O)C(O)=O | -3.68682919947748 | 3.055924960255488 | | Methoxyeugenol | | Show Entry |
| 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfate | Not Available | PHUB001954 | 1967 | 282.067428113 | C12H14N2O4S | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | | | BQROOOCQKJXHAB-UHFFFAOYSA-N | | {1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-yl}oxidanesulfonic acid | 282.31 | 1.73e-01 g/l | -0.52 | -3.21 | InChI=1S/C12H14N2O4S/c1-7-12-9(4-5-13-7)10-6-8(18-19(15,16)17)2-3-11(10)14-12/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16,17) | CC1NCCC2=C1NC1=CC=C(OS(O)(=O)=O)C=C21 | 9.1672962641666 | -1.6334205928507293 | | 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline | | Show Entry |
| Citrulline | Not Available | PHUB001955 | 1968 | 175.095691291 | C6H13N3O3 | N-containing compounds | Amino acids | Not Available | Not Available | Not Available | Not Available | | | RHGKLRLOHDJJDR-UHFFFAOYSA-N | 627-77-0 | 2-amino-5-(carbamoylamino)pentanoic acid | 175.188 | 2.18e+01 g/l | -3.27 | -0.90 | InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) | NC(CCCNC(N)=O)C(O)=O | 9.225134668659093 | 2.2682474980163243 | Watermelon | | | Show Entry |
| Perseitol | Not Available | PHUB001956 | 1969 | 212.089602855 | C7H16O7 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | OXQKEKGBFMQTML-BIVRFLNRSA-N | 527-06-0 | (2R,3R,4R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol | 212.198 | 2.89e+02 g/l | -2.71 | 0.13 | InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1 | OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | -2.974211733461736 | 12.460608929313874 | Avocado | | | Show Entry |
| 2-isopropylmalic acid | Not Available | PHUB001957 | 1970 | 176.068473486 | C7H12O5 | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | Not Available | | | BITYXLXUCSKTJS-UHFFFAOYSA-N | | 2-hydroxy-2-(propan-2-yl)butanedioic acid | 176.168 | 1.81e+02 g/l | -0.29 | 0.01 | InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) | CC(C)C(O)(CC(O)=O)C(O)=O | -4.140578200901909 | 3.629835264652625 | | | | Show Entry |
| 3-Methoxytyramine sulfate | Not Available | PHUB001958 | 1971 | 247.051443697 | C9H13NO5S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | ORZHQEJEAKXCJA-UHFFFAOYSA-N | | [4-(2-aminoethyl)-2-methoxyphenyl]oxidanesulfonic acid | 247.27 | 8.32e-01 g/l | -1.06 | -2.47 | InChI=1S/C9H13NO5S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6H,4-5,10H2,1H3,(H,11,12,13) | COC1=CC(CCN)=CC=C1OS(O)(=O)=O | 9.77317134350388 | -1.9812815045477903 | | Dopamine | | Show Entry |
| Acetylphenol sulfate | Not Available | PHUB001959 | 1972 | 216.009244532 | C8H8O5S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | p-acetylphenyl sulfate | | HOFGLAYWQRGTKC-UHFFFAOYSA-N | | (4-acetylphenyl)oxidanesulfonic acid | 216.21 | | | | InChI=1S/C8H8O5S/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12) | CC(=O)C1=CC=C(OS(O)(=O)=O)C=C1 | -7.384566775030167 | -2.3236138229286736 | | | | Show Entry |
| Tyramine O-sulfate | Not Available | PHUB001960 | 1973 | 217.040879012 | C8H11NO4S | Not Available | Not Available | Not Available | N-containing compound metabolites | Amine metabolites | Not Available | | | DYDUXGMDSXJQFT-UHFFFAOYSA-N | | [4-(2-aminoethyl)phenyl]oxidanesulfonic acid | 217.24 | 1.63e+00 g/l | -1.19 | -2.13 | InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12) | NCCC1=CC=C(OS(O)(=O)=O)C=C1 | 9.795063748561153 | -1.8877808008428345 | | | | Show Entry |
| Methoxyeugenol sulfate | Not Available | PHUB001961 | 1974 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| Sinapic acid sulfate | Not Available | PHUB001962 | 1975 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | | | Show Entry |
| Hydroxycinnamic acid sulfate | Methoxycinnamic acid sulfate | PHUB001964 | 1977 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Oat (Poly)phenols | | Show Entry |
| L-argininate | Not Available | PHUB001965 | 1978 | 173.104399255 | C6H13N4O2 | N-containing compounds | Amino acids | Not Available | Not Available | Not Available | Not Available | | | ODKSFYDXXFIFQN-BYPYZUCNSA-M | | (2S)-2-amino-5-carbamimidamidopentanoate | 173.197 | 4.48e+00 g/l | -1.28 | -1.63 | InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m0/s1 | N[C@@H](CCCNC(N)=N)C([O-])=O | 12.41100429474531 | 2.4118378885304885 | | | | Show Entry |
| 4-vinylguaiacol sulfate | Not Available | PHUB001966 | 1979 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| Pyrogallol 1-O-sulfate | 2,3-dihydroxybenzene-1-sulfate | PHUB001967 | 1980 | 205.988509087 | C6H6O6S | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | Benzene-2,3-diol-1-sulfate; Pyrogallol-3-sulfate | | NGVLEQPKHLWZLN-UHFFFAOYSA-N | | (2,3-dihydroxyphenyl)oxidanesulfonic acid | 206.17 | | | | InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) | OC1=C(O)C(OS(O)(=O)=O)=CC=C1 | -4.729867291720829 | -2.5938631822315235 | | Black tea Flavan-3-ols | | Show Entry |
| Deoxypyrogallol-O-sulfate | Not Available | PHUB001968 | 1981 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| Methylpyrogallol-O-sulfate | Hydroxy-methoxybenzene-sulfate | PHUB001969 | 1982 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| Urolithin A-3-sulfate | 8-hydroxy-urolithin-3-sulfate | PHUB001970 | 1983 | 307.999073772 | C13H8O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | (8-hydroxy-6-oxobenzo[c]chromen-3-yl) hydrogen sulfate; 3,8-dihydroxy-urolithin 3-sulfate; urolithin A-sulfate | | WMPNAWQWWZFJTQ-UHFFFAOYSA-N | | | 308.26 | | | | InChI=1S/C13H8O7S/c14-7-1-3-9-10-4-2-8(20-21(16,17)18)6-12(10)19-13(15)11(9)5-7/h1-6,14H,(H,16,17,18) | OC1=CC2=C(C=C1)C1=C(OC2=O)C=C(OS(O)(=O)=O)C=C1 | | | | Ellagic acid | | Show Entry |
| Isourolithin A sulfate | Not Available | PHUB001972 | 1985 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | | | | | | | | | | | | | | | Show Entry |
| Dimethylellagic acid glucuronide | Not Available | PHUB001973 | 1986 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| N-Acetyldopamine-sulfate | Not Available | PHUB001974 | 1987 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| Tellimagrandin I | Not Available | PHUB001975 | 1988 | 786.091572477 | C34H26O22 | Polyphenols | Ellagitannins | Not Available | Not Available | Not Available | Not Available | | | YKDNTEQLKGYZHT-HTCCRONFSA-N | 79786-08-6 | (10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate | 786.56 | 1.65e+00 g/l | 2.66 | -2.68 | InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1 | OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 | -6.053671594660662 | 7.0613382912117455 | Common walnut | | | Show Entry |
| Iberverin | Not Available | PHUB001977 | 1990 | 146.00926803 | C5H8NS2 | N-containing compounds | Isothiocyanates | Not Available | Not Available | Not Available | Not Available | 1-isothiocyanato-3-(methylsulfanyl)propane; 3- propylisothiocyanate; 3-isothiocyanatopropyl methyl sulfide; 3-methylmercaptopropyl isothiocyanate; 3-methylthiopropyl isothiocyanate; Ibervirin; isothiocyanic acid 3-(methylthio)propyl ester | | ZSDZGVFBVKXZIZ-UHFFFAOYSA-N | 505-79-3 | 1-isothiocyanato-3-(methylsulfanyl)propan-2-ylium | 146.25 | 1.11e-01 g/l | 2.94 | -3.21 | InChI=1S/C5H8NS2/c1-8-4-2-3-6-5-7/h2H,3-4H2,1H3/q+1 | CSC[CH+]CN=C=S | 0.1081064333877259 | 7.376365101285966 | Rocket salad | | | Show Entry |
| Iberin | Not Available | PHUB001978 | 1991 | 163.012556262 | C5H9NOS2 | N-containing compounds | Isothiocyanates | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 3-isothiocyanatopropyl methyl sulfoxide; 3-Methylsulphinylpropyl isothiocyanate; IMSP; Methylsulphinylpropylisothiocyanate | | LELAOEBVZLPXAZ-UHFFFAOYSA-N | 505-44-2 | 1-isothiocyanato-3-methanesulfinylpropane | 163.25 | | | | InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 | CS(=O)CCCN=C=S | 0.6996990233984336 | | Broccoli / Cauliflower / Common cabbage / Kale | | | Show Entry |
| 5-hydroxyanthranilic acid | 5-hydroxy-2-aminobenzoic acid | PHUB001980 | 1993 | 153.042593089 | C7H7NO3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 2-amino-5-hydroxybenzoic acid | | HYNQTSZBTIOFKH-UHFFFAOYSA-N | 394-31-0 | 2-amino-5-hydroxybenzoic acid | 153.137 | 1.19e+01 g/l | 0.70 | -1.11 | InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11) | NC1=C(C=C(O)C=C1)C(O)=O | 5.342488460159981 | 2.1939406256600127 | | | | Show Entry |
| 3-hydroxymandelic acid | (R/S)-2-hydroxy-2-(3'-hydroxyphenyl)acetic acid | PHUB001981 | 1994 | 168.042258738 | C8H8O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | (3-hydroxyphenyl)-2-hydroxyacetic acid; (3-hydroxyphenyl)-2-hydroxyethanoic acid; (3'-hydroxyphenyl)-2-hydroxyacetic acid; 2-hydroxy-2-(3-hydroxyphenyl)acetic acid; 2-hydroxy-2-(3-hydroxyphenyl)ethanoic acid | | OLSDAJRAVOVKLG-UHFFFAOYSA-N | 17119-15-2 | 2-hydroxy-2-(3-hydroxyphenyl)acetic acid | 168.148 | 1.05e+01 g/l | 0.89 | -1.20 | InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) | OC(C(O)=O)C1=CC(O)=CC=C1 | -4.132531240571597 | 3.303530000093164 | | | | Show Entry |
| 2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid | (R/S)-2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid | PHUB001982 | 1995 | 198.052823422 | C9H10O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 2-hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid; 2-hydroxy-3-(3’,4’-dihydroxyphenyl)propionic acid; 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid; 3-(3,4-dihydroxyphenyl)-2-hydroxypropionic acid; 3-(3,4-dihydroxyphenyl)lactic acid; 3-(3',4'-dihydroxyphenyl)-2-hydroxypropanoic acid; 3-(3',4'-dihydroxyphenyl)lactic acid; Danshensu; Salvianic acid | | PAFLSMZLRSPALU-UHFFFAOYSA-N | 23028-17-3 | 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid | 198.174 | 6.70e+00 g/l | 0.77 | -1.47 | InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) | OC(CC1=CC=C(O)C(O)=C1)C(O)=O | -3.8352708457687448 | 3.258224734768921 | | | | Show Entry |
| 2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid | (R/S)-2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid | PHUB001983 | 1996 | 182.057908802 | C9H10O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid; 2-hydroxy-3-(4-hydroxyphenyl)propionic acid; 3-(4-hydroxyphenyl)-2-hydroxypropanoic acid; 3-(4-hydroxyphenyl)lactic acid; 3-(4'-hydroxyphenyl)-2-hydroxypropanoic acid; 3-(4'-hydroxyphenyl)-2-hydroxypropionic acid; 3-(4'-hydroxyphenyl)lactic acid | | JVGVDSSUAVXRDY-UHFFFAOYSA-N | 306-23-0 | 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid | 182.175 | 4.79e+00 g/l | 0.87 | -1.58 | InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) | OC(CC1=CC=C(O)C=C1)C(O)=O | -3.8298154633716117 | 3.5839647995095922 | | | | Show Entry |
| 3-(phenyl)lactic acid | (R/S)-2-hydroxy-3-(phenyl)propanoic acid | PHUB001984 | 1997 | 166.062994182 | C9H10O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 2-hydroxy-3-(phenyl)propionic acid; 3-(phenyl)-2-hydroxypropanoic acid; 3-(phenyl)-2-hydroxypropionic acid | | VOXXWSYKYCBWHO-UHFFFAOYSA-N | 828-01-3 | 2-hydroxy-3-phenylpropanoic acid | 166.176 | 9.80e+00 g/l | 0.84 | -1.23 | InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) | OC(CC1=CC=CC=C1)C(O)=O | -3.8373742935175534 | 4.020980916532307 | | | | Show Entry |
| 4-hydroxy-5-(3',4'-dihydroxyphenyl)valeric acid | 4-Hydroxy-5-(3',4'-dihydroxyphenyl)valeric acid | PHUB001987 | 2005 | 226.084123551 | C11H14O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 4-hydroxy-5-(3,4-dihydroxyphenyl)valeric acid; 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid; 5-(3,4-dihydroxyphenyl)-4-hydroxyvaleric acid; 5-(3,4-dihydroxyphenyl)-γ-hydroxypentanoic acid; 5-(3',4'-dihydroxyphenyl)-4-hydroxyvaleric acid | | JDBYFCLHVYVXCX-MRVPVSSYSA-N | | | 226.228 | | | | InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16)/t8-/m1/s1 | O[C@H](CCC(O)=O)CC1=CC=C(O)C(O)=C1 | | | | Black tea Flavan-3-ols | | Show Entry |
| 4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-sulfate | Not Available | PHUB001988 | 2006 | 320.056588649 | C12H16O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 4-hydroxy-5-(3-methoxyphenyl)valeric acid-4-sulfate; 4-hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-3'-methoxy-4'-sulfate; 5-(3-methoxyphenyl)-4-hydroxyvaleric acid-4-sulfate; 5-(3’-methoxyphenyl)-4-hydroxyvaleric acid-4'-sulfate | | GUEAZORXKKSCMA-UHFFFAOYSA-N | | 4-hydroxy-5-[3-methoxy-4-(sulfooxy)phenyl]pentanoic acid | 320.31 | 8.53e-01 g/l | -0.91 | -2.57 | InChI=1S/C12H16O8S/c1-19-11-7-8(6-9(13)3-5-12(14)15)2-4-10(11)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18) | COC1=CC(CC(O)CCC(O)=O)=CC=C1OS(O)(=O)=O | -2.753862094722508 | -2.03387899130351 | | | | Show Entry |
| 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate | 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-3'-sulfate | PHUB001989 | 2007 | 306.040938585 | C11H14O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 4-hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-3'-sulfate; 4-hydroxy-5-(4-hydroxyphenyl)valeric acid-3-sulfate; 5-(4-hydroxyphenyl)-4-hydroxyvaleric acid-3-sulfate; 5-(4'-hydroxyphenyl)-4-hydroxyvaleric acid-3'-sulfate | | HROSNTXKMPHTSL-UHFFFAOYSA-N | | 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid | 306.29 | 1.61e+00 g/l | -0.89 | -2.28 | InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18) | OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1 | -2.7437791410730012 | -1.9991922497948977 | | Apple Flavan-3-ols / Cocoa Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 4ʹ-methoxyhippuric acid | 4ʹ-methoxyhippuric acid | PHUB001990 | 2008 | 209.068807838 | C10H11NO4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 2-(4-ethoxybenzamido)acetic acid; 4-methoxyhippuric acid; N-(4-methoxybenzoyl)glycine | | SIEIOUWSTGWJGE-UHFFFAOYSA-N | 13214-64-7 | 2-[(4-methoxyphenyl)formamido]acetic acid | 209.201 | 1.24e+00 g/l | 0.49 | -2.23 | InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) | COC1=CC=C(C=C1)C(=O)NCC(O)=O | -1.1762786679703232 | 3.12771233241685 | | | | Show Entry |
| 4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid | Not Available | PHUB001991 | 2009 | 306.040938585 | C11H14O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 4-sulfoxy-5-(3,4-dihydroxyphenyl)valeric acid; 5-(3-hydroxyphenyl)-4-sulphoxyvaleric acid; 5-(3,4-dihydroxyphenyl)-4-sulfoxyvaleric acid; 5-(3'-hydroxyphenyl)-4'-sulphoxyvaleric acid; 5-(3',4'-dihydroxyphenyl)-4-sulfoxyvaleric acid | | NBKHZVHBUVNGQF-UHFFFAOYSA-N | | 5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid | 306.29 | 1.84e+00 g/l | -0.52 | -2.22 | InChI=1S/C11H14O8S/c12-9-3-1-7(6-10(9)13)5-8(2-4-11(14)15)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18) | OC(=O)CCC(CC1=CC(O)=C(O)C=C1)OS(O)(=O)=O | -6.289148277474 | -1.935098731027867 | | | | Show Entry |
| 4-sulfoxy-5-(4'-hydroxy-3'-methoxyphenyl)valeric acid | Not Available | PHUB001992 | 2010 | 320.056588649 | C12H16O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 4-sulfoxy-5-(4-hydroxy-3-methoxyphenyl)valeric acid; 5-(4-hydroxy-3-methoxyphenyl)-4-sulfoxyvaleric acid; 5-(4'-hydroxy-3'-methoxyphenyl)-4-sulfoxyvaleric acid | | JQISKEAFUDWLCF-UHFFFAOYSA-N | | 5-(4-hydroxy-3-methoxyphenyl)-4-(sulfooxy)pentanoic acid | 320.31 | 1.14e+00 g/l | -0.48 | -2.45 | InChI=1S/C12H16O8S/c1-19-11-7-8(2-4-10(11)13)6-9(3-5-12(14)15)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18) | COC1=CC(CC(CCC(O)=O)OS(O)(=O)=O)=CC=C1O | -4.89285996512746 | -1.8607185700304534 | | | | Show Entry |
| 5-(3',4'-dihydroxyphenyl)-γ-valerolactone | 5-(3′,4′-Dihydroxyphenyl)-γ-valerolactone | PHUB001993 | 2011 | 208.073558866 | C11H12O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | [M6]; 5-(3,4-dihydroxyphenyl)-γ-valerolactone; 5-(dihydroxyphenyl)-valerolactone; 5-(dihydroxyphenyl)-γ-valerolactone; δ-(3,4-dihydroxyphenyl)-γ-valerolactone | | ZNXXWTPQHVLMQT-MRVPVSSYSA-N | 21618-92-8, 1108192-01-3, 191666-22-5 | | 208.213 | | | | InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2/t8-/m1/s1 | OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O | | | | Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Cranberry Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Red Wine Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(3',5'-dihydroxyphenyl)valeric acid | Not Available | PHUB001994 | 2012 | 210.089208931 | C11H14O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 5-(3,5-dihydroxyphenyl)valeric acid | | QHXNJIMVPAFCPR-UHFFFAOYSA-N | 74356-41-5 | 5-(3,5-dihydroxyphenyl)pentanoic acid | 210.229 | 7.26e-01 g/l | 1.78 | -2.46 | InChI=1S/C11H14O4/c12-9-5-8(6-10(13)7-9)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15) | OC(=O)CCCCC1=CC(O)=CC(O)=C1 | -5.665058856205951 | 4.118382175200911 | | | | Show Entry |
| 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate | 5-(3'-Hydroxyphenyl)-γ-valerolactone-4'-sulfate | PHUB001995 | 2013 | 288.0303739 | C11H12O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 5-(3-hydroxyphenyl)-γ-valerolactone-4-sulfate; 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-4'-sulfate; M6-sulfate | | YAXFVDUJDAQPTJ-UHFFFAOYSA-N | | {2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid | 288.27 | 8.95e-01 g/l | -0.50 | -2.51 | InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) | OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O | -4.413491424833225 | -2.1298547235396534 | | Apple Flavan-3-ols / Cocoa Flavan-3-ols / Black tea Flavan-3-ols / (-)-Epicatechin / Cranberry Flavan-3-ols | | Show Entry |
| 5-(3'-methoxyphenyl)-γ-valerolactone-4'-sulfate | Not Available | PHUB001996 | 2014 | 302.046023965 | C12H14O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 5-(3-methoxyphenyl)-γ-valerolactone-4-sulfate; 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-3'-methoxy-4'-sulfate; 5-(4'-hydroxy-3'-methoxyphenyl)-γ-valerolactone-4'-sulfate | | FYRRHCSCZYSADR-UHFFFAOYSA-N | | {2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid | 302.3 | 2.14e-01 g/l | -0.44 | -3.15 | InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16) | COC1=CC(CC2CCC(=O)O2)=CC=C1OS(O)(=O)=O | -4.915055610837539 | -2.0779261468112624 | | | | Show Entry |
| 5-(4'-hydroxyphenyl)-γ-valerolactone-3'-sulfate | Not Available | PHUB001997 | 2015 | 288.0303739 | C11H12O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-3'-sulfate; 5-(4-hydroxyphenyl)-γ-valerolactone-3-sulfate; M6-sulfate | | YAXFVDUJDAQPTJ-UHFFFAOYSA-N | | {2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid | 288.27 | 8.95e-01 g/l | -0.50 | -2.51 | InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) | OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O | -4.413491424833225 | -2.1298547235396534 | | | | Show Entry |
| isovanillin | 3-hydroxy-4-methoxybenzaldehyde | PHUB001998 | 2016 | 152.047344118 | C8H8O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | JVTZFYYHCGSXJV-UHFFFAOYSA-N | 621-59-0 | 3-hydroxy-4-methoxybenzaldehyde | 152.149 | 5.13e+00 g/l | 1.36 | -1.47 | InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3 | COC1=CC=C(C=O)C=C1O | -4.900996361335673 | 9.392493632458516 | | | | Show Entry |
| Urolithin A-3,8-diglucuronide | Urolithin-3,8-diglucuronide | PHUB001999 | 2017 | 580.106434693 | C25H24O16 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxobenzo[c]chromen; 3,8-dihydroxy-urolithin-diglucuronide; urolithin A-diglucuronide | | SXMJSEFKPOZNAT-ILJCXFEASA-N | | (2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 580.451 | 2.25e+00 g/l | -0.41 | -2.41 | InChI=1S/C25H24O16/c26-13-15(28)19(21(32)33)40-24(17(13)30)37-7-1-3-9-10-4-2-8(6-12(10)39-23(36)11(9)5-7)38-25-18(31)14(27)16(29)20(41-25)22(34)35/h1-6,13-20,24-31H,(H,32,33)(H,34,35)/t13-,14-,15-,16-,17+,18+,19-,20-,24+,25+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O | -3.731998649688452 | 2.821107768201382 | | | | Show Entry |
| Urolithin B-3-sulfate | Urolithin-3-O-sulfate | PHUB002001 | 2019 | 292.004159152 | C13H8O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | (6-oxobenzo[c]chromen-3-yl) hydrogen sulfate; 8-hydroxy-urolithin-3-sulfate; urolithin-B-sulfate | | LRRVKQQFGIEMSA-UHFFFAOYSA-N | | {6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid | 292.26 | 1.23e-01 g/l | 0.54 | -3.38 | InChI=1S/C13H8O6S/c14-13-11-4-2-1-3-9(11)10-6-5-8(7-12(10)18-13)19-20(15,16)17/h1-7H,(H,15,16,17) | OS(=O)(=O)OC1=CC=C2C(OC(=O)C3=CC=CC=C23)=C1 | -7.050497856402056 | -2.219526371669452 | | | | Show Entry |
| Hordatine A | Not Available | PHUB002003 | 2022 | 550.301601736 | C28H38N8O4 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | KVYNYRIOAYQBFK-AIIPJEMGSA-N | 7073-64-5 | (2S,3S)-N-(4-carbamimidamidobutyl)-5-[(1E)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide | 550.664 | 4.32e-02 g/l | 1.23 | -4.11 | InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1 | NC(=N)NCCCCNC(=O)\C=C\C1=CC2=C(O[C@@H]([C@H]2C(=O)NCCCCNC(N)=N)C2=CC=C(O)C=C2)C=C1 | 12.42612499622819 | 9.466803229188852 | Beer | | | Show Entry |
| Aspalathin | Not Available | PHUB002004 | 2023 | 452.131861593 | C21H24O11 | Polyphenols | Flavonoids | Dihydrochalcones | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | (1S)-1,5-anhydro-1-{3-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-D-glucitol; 1-(3-C-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-1-propanone; 3-(3,4-dihydroxyphenyl)-3'-beta-D-glucopyranosyl-2',4',6'-trihydroxypropiophenone | | VCPUQYKWJRESOC-VJXVFPJBSA-N | | 3-(3,4-dihydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one | 452.412 | 2.49e+00 g/l | 0.03 | -2.26 | InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C(O)=C2)=C(O)C=C1O | -3.644730891777995 | 7.538555145957981 | Rooibos tea | 3-methoxy-aspalathin / Aspalathin-glucuronide / Aspalathin-sulfate / 3-methoxy-aspalathin-glucuronide / 3-methoxy-aspalathin-sulfate / Aspalathin aglycone-glucuronide / Aspalathin | | Show Entry |
| 3-methoxy-aspalathin | 3-methoxyaspalathin | PHUB002005 | 2024 | 466.147511657 | C22H26O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | 3-O-Methylaspalathin | | HKQVIWOPVKPHIP-DGHBBABESA-N | | 3-(4-hydroxy-3-methoxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one | 466.439 | 1.61e+00 g/l | 0.26 | -2.46 | InChI=1S/C22H26O11/c1-32-14-6-9(2-4-10(14)24)3-5-11(25)16-12(26)7-13(27)17(19(16)29)22-21(31)20(30)18(28)15(8-23)33-22/h2,4,6-7,15,18,20-24,26-31H,3,5,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1 | COC1=CC(CCC(=O)C2=C(O)C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O)=CC=C1O | -2.979192626940293 | 7.544617872667329 | | Aspalathin | | Show Entry |
| Aspalathin-glucuronide | Aspalathin-glucuronide | PHUB002006 | 2025 | | C27H32O17 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | Aspalathin-O-glucuronide | | | | | | | | | | | | | | Aspalathin | | Show Entry |
| Aspalathin-sulfate | Aspalathin-sulfate | PHUB002007 | 2026 | | C21H24O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | Aspalathin-O-sulfate | | | | | | | | | | | | | | Aspalathin | | Show Entry |
| 3-methoxy-aspalathin-glucuronide | 3-methoxyaspalathin-glucuronide | PHUB002008 | 2027 | | C28H34O17 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | 3-O-Methyl-aspalathin-O-glucuronide | | | | | | | | | | | | | | Aspalathin | | Show Entry |
| 3-methoxy-aspalathin-sulfate | 3-methoxyaspalathin-sulfate | PHUB002009 | 2028 | | C22H26O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | | | | | | | | | | | | | | | Aspalathin | | Show Entry |
| Nothofagin | Not Available | PHUB002010 | 2029 | 436.136946973 | C21H24O10 | Polyphenols | Flavonoids | Dihydrochalcones | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | 1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-; 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2; 3'-C-glucosylphloretin | | VZBPTZZTCBNBOZ-VJXVFPJBSA-N | 11023-94-2 | 3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one | 436.413 | 2.13e+00 g/l | 0.13 | -2.31 | InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C=C1O | -2.979192626940293 | 7.541597882955646 | Rooibos tea | Nothofagin-glucuronide / Nothofagin aglycone-glucuronide / Nothofagin | | Show Entry |
| Nothofagin-glucuronide | Nothofagin-glucuronide | PHUB002011 | 2030 | | C27H32O16 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | Nothofagin-O-glucuronide | | | | | | | | | | | | | | Nothofagin | | Show Entry |
| Nothofagin aglycone-glucuronide | 2’,4,4’,6’-tetrahydroxy-dihydrochalcone-glucuronide | PHUB002012 | 2031 | | C21H22O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | 2’,4,4’,6’-tetrahydroxy-dihydrochalcone-O-glucuronide; Nothofagin aglycone-O-glucuronide | | | | | | | | | | | | | | Nothofagin | | Show Entry |
| Aspalathin aglycone-glucuronide | 2’,3,4’,4,6’-pentahydroxy-dihydrochalcone-glucuronide | PHUB002013 | 2032 | | C21H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | 2’,3,4’,4,6’-pentahydroxy-dihydrochalcone-O-glucuronide; Aspalathin aglycone-O-glucuronide | | | | | | | | | | | | | | Aspalathin | | Show Entry |
| Phloretin-glucuronide | Phloretin-glucuronide | PHUB002015 | 2034 | | C21H22O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | Phloretin-O-glucuronide | | | | | | | | | | | | | | Apple dihydrochalcones | | Show Entry |
| Phloretin sulfo-glucuronide | Phloretin-sulfoglucuronide | PHUB002016 | 2035 | | C21H22O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | Phloretin-O-glucuronide-O-sulfate | | | | | | | | | | | | | | Apple dihydrochalcones | | Show Entry |
| Phloretin-sulfate | Phloretin-sulfate | PHUB002017 | 2036 | | C15H14O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Dihydrochalcones metabolites | Phloretin-O-sulfate | | | | | | | | | | | | | | Apple dihydrochalcones | | Show Entry |
| Apple dihydrochalcones | Not Available | PHUB002018 | 2037 | | | Polyphenols | Flavonoids | Dihydrochalcones | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Phloretin / Phloretin-2'-glucuronide / Phloretin-glucuronide / Phloretin sulfo-glucuronide / Phloretin-sulfate | | Show Entry |
| 3',5'-di-C-glucopyranosylphloretin | Not Available | PHUB002019 | 2038 | 598.189770395 | C27H34O15 | Polyphenols | Flavonoids | Dihydrochalcones | Not Available | Not Available | Not Available | | | WAWHTTXPRUWFCZ-MWNZOLAUSA-N | | 3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one | 598.554 | 1.26e+01 g/l | -1.08 | -1.68 | InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12?,13?,17-,18-,22?,23?,24-,25-,26-,27+/m1/s1 | OCC1O[C@H]([C@H](O)C(O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C([C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)=C1O | -3.649126476912081 | 7.123354989803098 | Kumquat | | | Show Entry |
| Carnosic Acid | Not Available | PHUB002020 | 2039 | 332.198759382 | C20H28O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | (4AR)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carbox; 4a(2H)-Phenanthrenecarboxylic acid; RoseOx; Salvin | | QRYRORQUOLYVBU-VBKZILBWSA-N | 3650-09-7 | (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid | 332.44 | 7.79e-02 g/l | 4.16 | -3.63 | InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1 | CC(C)C1=C(O)C(O)=C2C(CC[C@H]3C(C)(C)CCC[C@]23C(O)=O)=C1 | -6.009160585229941 | 4.292945414120731 | Basil / Common oregano / Common sage / Rosemary / Rosemary tea / Thyme (Thymus capitatus ) | Carnosic Acid | | Show Entry |
| Methyl carnosate | Not Available | PHUB002022 | 2041 | 346.214409446 | C21H30O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-c | | IIJLVJMZYPZQLW-MZVUKIKXSA-N | | methyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylate | 346.467 | 2.41e-02 g/l | 4.74 | -4.16 | InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h11-12,15,22-23H,6-10H2,1-5H3/t15?,21-/m1/s1 | COC(=O)[C@]12CCCC(C)(C)C1CCC1=CC(C(C)C)=C(O)C(O)=C21 | -6.009161702981391 | 9.464626032934891 | Basil / Common oregano / Common sage / Common thyme / Rosemary | | | Show Entry |
| Methoxy carnosol | Not Available | PHUB002023 | 2042 | 346.214409446 | C21H30O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | QQNSARJGBPMQDI-YCRPNKLZSA-N | | (4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid | 346.467 | 1.04e-02 g/l | 4.68 | -4.52 | InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1 | COC1=C(C=C2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)C2=C1O)C(C)C | -4.884940048366394 | 4.331572871998162 | Basil / Common oregano / Common sage / Common thyme / Rosemary | | | Show Entry |
| Epirosmanol | Not Available | PHUB002024 | 2043 | 346.178023937 | C20H26O5 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | LCAZOMIGFDQMNC-UHFFFAOYSA-N | | 3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one | 346.423 | 7.10e-01 g/l | 3.23 | -2.69 | InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3 | CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O | -3.508214327249384 | 9.179287230737058 | Basil / Common oregano / Common sage / Common thyme / Rosemary | | | Show Entry |
| Rosmanol | Not Available | PHUB002025 | 2044 | 330.183109317 | C20H26O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | VYFFPVYOQFBGNO-UHFFFAOYSA-N | | 3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one | 330.424 | 3.81e-02 g/l | 4.28 | -3.94 | InChI=1S/C20H26O4/c1-10(2)12-8-11-9-13-17-19(3,4)6-5-7-20(17,18(23)24-13)14(11)16(22)15(12)21/h8,10,13,17,21-22H,5-7,9H2,1-4H3 | CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(C2)OC3=O | -6.050495915054732 | 9.274013825408502 | Common oregano / Rosemary / Rosemary tea | | | Show Entry |
| Rosmadial | Not Available | PHUB002026 | 2045 | 344.162373873 | C20H24O5 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | JBWRHBJFAVSAMJ-UHFFFAOYSA-N | | 7-hydroxy-5',5'-dimethyl-2-oxo-6-(propan-2-yl)-2H-spiro[1-benzofuran-3,1'-cyclohexane]-4,6'-dicarbaldehyde | 344.407 | 1.64e-02 g/l | 3.76 | -4.32 | InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3 | CC(C)C1=C(O)C2=C(C(C=O)=C1)C1(CCCC(C)(C)C1C=O)C(=O)O2 | -5.571579231100667 | 8.500217800806883 | Common oregano / Rosemary / White sage (Salvia apiana) | | | Show Entry |
| 3-Hydroxyphloridzin | Not Available | PHUB002027 | 2046 | 452.131861593 | C21H24O11 | Polyphenols | Flavonoids | Dihydrochalcones | Not Available | Not Available | Not Available | | | AONTYURQWYQJNQ-QNDFHXLGSA-N | | 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one | 452.412 | 1.44e+00 g/l | 0.27 | -2.50 | InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18-,19+,20-,21-/m1/s1 | [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -2.981092346304827 | 7.863305247200087 | Apple | | | Show Entry |
| Cafestol linoleate | Not Available | PHUB002028 | 2047 | 578.433510348 | C38H58O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | QBYRZXFGMOAYTG-QGTVDBMJSA-N | | [(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate | 578.878 | 1.20e-03 g/l | 9.31 | -5.68 | InChI=1S/C38H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h7-8,10-11,23,26,30,32,34,40H,3-6,9,12-22,24-25,27-29H2,1-2H3/b8-7-,11-10-/t30-,32-,34+,36-,37+,38+/m1/s1 | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3 | -2.745392583663205 | 13.752214944221015 | Arabica coffee | | | Show Entry |
| Cafestol oleate | Not Available | PHUB002029 | 2048 | 580.449160412 | C38H60O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | GDGISUYKWSTPFO-CZYKCIIGSA-N | | [(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl (9Z)-octadec-9-enoate | 580.894 | 1.22e-03 g/l | 9.38 | -5.68 | InChI=1S/C38H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h10-11,23,26,30,32,34,40H,3-9,12-22,24-25,27-29H2,1-2H3/b11-10-/t30-,32-,34+,36-,37+,38+/m1/s1 | CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3 | -2.745392583663205 | 13.752214944221015 | Arabica coffee | | | Show Entry |
| Cafestol palmitate | Not Available | PHUB002030 | 2049 | 568.449160412 | C37H60O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | Hexadecanoic acid | | YKXJCUWHMPOGTD-GCWFXXEKSA-N | | [(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl heptadecanoate | 568.883 | 1.33e-03 g/l | 8.89 | -5.63 | InChI=1S/C37H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(38)41-28-37(39)27-36-24-20-31-30-22-25-40-32(30)21-23-35(31,2)33(36)19-18-29(37)26-36/h22,25,29,31,33,39H,3-21,23-24,26-28H2,1-2H3/t29-,31-,33+,35-,36+,37+/m1/s1 | [H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC1=C2C=CO1)[C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)C4 | -2.745392583663205 | 13.752214944221015 | Arabica coffee | | | Show Entry |
| Cafestol stearate | Not Available | PHUB002031 | 2050 | 596.480460541 | C39H64O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | FNJONHVYAFLGBB-HUQKSBPVSA-N | | [(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl nonadecanoate | 596.937 | 1.22e-03 g/l | 9.34 | -5.69 | InChI=1S/C39H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(40)43-30-39(41)29-38-26-22-33-32-24-27-42-34(32)23-25-37(33,2)35(38)21-20-31(39)28-38/h24,27,31,33,35,41H,3-23,25-26,28-30H2,1-2H3/t31-,33-,35+,37-,38+,39+/m1/s1 | [H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC1=C2C=CO1)[C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)C4 | -2.745392583663205 | 13.752214944221015 | Arabica coffee | | | Show Entry |
| isoKahweol | Not Available | PHUB002032 | 2051 | 314.188194697 | C20H26O3 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | FBPQUOTVJDTLEJ-KDLSBZNDSA-N | | (1S,12S,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-3,5(9),6-trien-17-ol | 314.425 | 3.21e-02 g/l | 3.01 | -3.99 | InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h4,6,9,13,17,21-22H,2-3,5,7-8,10-12H2,1H3/t13?,17?,18-,19+,20+/m1/s1 | C[C@@]12CCC3=C(C=CO3)C1=CC[C@@]13CC(CCC21)[C@@](O)(CO)C3 | -2.7894379944364887 | 13.684962819969776 | Arabica coffee oil | | | Show Entry |
| Kahweol linoleate | Not Available | PHUB002033 | 2052 | 576.417860283 | C38H56O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | IXGJXUJPPPSOLY-ZZUKZXIGSA-N | | [(1S,12R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate | 576.862 | 1.18e-03 g/l | 9.09 | -5.69 | InChI=1S/C38H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h7-8,10-11,22-24,26,30,32,34,40H,3-6,9,12-21,25,27-29H2,1-2H3/b8-7-,11-10-/t30?,32?,34?,36-,37-,38+/m0/s1 | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@]1(O)C[C@]23CC1CCC2[C@@]1(C)C=CC2=C(C=CO2)C1CC3 | -2.792598844970369 | 13.752198991897757 | Arabica coffee | | | Show Entry |
| Kahweol oleate | Not Available | PHUB002034 | 2053 | 578.433510348 | C38H58O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | MDXDAWWJXQHCAA-AVLAEDCVSA-N | | [(1S,12R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methyl (9Z)-octadec-9-enoate | 578.878 | 1.14e-03 g/l | 9.35 | -5.70 | InChI=1S/C38H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h10-11,22-24,26,30,32,34,40H,3-9,12-21,25,27-29H2,1-2H3/b11-10-/t30?,32?,34?,36-,37-,38+/m0/s1 | CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@]1(O)C[C@]23CC1CCC2[C@@]1(C)C=CC2=C(C=CO2)C1CC3 | -2.792598844970369 | 13.752198991897757 | Arabica coffee | | | Show Entry |
| Kahweol palmitate | Not Available | PHUB002035 | 2054 | 552.417860283 | C36H56O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | UMZARYXKQBKPOL-UHFFFAOYSA-N | | {17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl}methyl hexadecanoate | 552.84 | 1.30e-03 g/l | 8.76 | -5.63 | InChI=1S/C36H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(37)40-27-36(38)26-35-23-19-30-29-21-24-39-31(29)20-22-34(30,2)32(35)18-17-28(36)25-35/h20-22,24,28,30,32,38H,3-19,23,25-27H2,1-2H3 | CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC2C1(C)C=CC2=C(C=CO2)C1CC3 | -2.792598844970369 | 13.752198991897757 | Arabica coffee | | | Show Entry |
| Kahweol stearate | Not Available | PHUB002036 | 2055 | 580.449160412 | C38H60O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | OLTNJPOJIQNIFK-JYWPBKCASA-N | | [(1S,12R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methyl octadecanoate | 580.894 | 1.12e-03 g/l | 9.21 | -5.71 | InChI=1S/C38H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h22-24,26,30,32,34,40H,3-21,25,27-29H2,1-2H3/t30?,32?,34?,36-,37-,38+/m0/s1 | CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(O)C[C@]23CC1CCC2[C@@]1(C)C=CC2=C(C=CO2)C1CC3 | -2.792598844970369 | 13.752198991897757 | Arabica coffee | | | Show Entry |
| isorosmanol | Not Available | PHUB002037 | 2062 | 348.193674002 | C20H28O5 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | IIVYBNOCPTUYEX-ISRXXPTPSA-N | | (1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4-dien-15-one | 348.439 | 1.03e+00 g/l | 1.81 | -2.53 | InChI=1S/C20H28O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h9,11,15-17,21-23H,5-8H2,1-4H3/t11?,15-,16+,17-,20-/m0/s1 | [H]O[C@H]1[C@]2([H])OC(=O)[C@@]3(CCCC(C)(C)[C@]13[H])C1=C(O[H])C(O[H])=C(CC21)C(C)C | -3.3038534959507735 | 8.866117720654863 | Rosemary | | | Show Entry |
| Epiisorosmanol | Not Available | PHUB002038 | 2063 | 346.178023937 | C20H26O5 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | 6beta-Hydroxycarnosol | | UXVPWKDITRJELA-WWNBULGVSA-N | | (1R,8R,9S,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one | 346.423 | 7.74e-01 g/l | 3.23 | -2.65 | InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16-,17+,20+/m1/s1 | CC(C)C1=C(O)C(O)=C2C(=C1)[C@H]1OC(=O)[C@@]22CCCC(C)(C)[C@@H]2[C@@H]1O | -3.3460793334908083 | 9.17673808522416 | Rosemary | | | Show Entry |
| Sageone | Not Available | PHUB002039 | 2064 | 300.172544633 | C19H24O3 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | 4(1H)-phenanthrenone, 2,3,9,10-tetrahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl); 5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one; 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one; 5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,9,10-tetrahydrophenanthren-4-one | | NPQAMUFQEFLLCY-UHFFFAOYSA-N | | 5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one | 300.398 | 2.70e-02 g/l | 4.15 | -4.05 | InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3 | CC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1 | -5.3162756502594535 | 9.099790010086057 | Rosemary / White sage (Salvia apiana) | | | Show Entry |
| 16-Hydroxycarnosol | Not Available | PHUB002040 | 2065 | 346.178023937 | C20H26O5 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | MWLHJCBZAWPKEY-FXYJVSRZSA-N | | (1R)-3,4-dihydroxy-5-(1-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one | 346.423 | 1.46e-01 g/l | 3.05 | -3.37 | InChI=1S/C20H26O5/c1-10(9-21)11-7-12-13-8-14-19(2,3)5-4-6-20(14,18(24)25-13)15(12)17(23)16(11)22/h7,10,13-14,21-23H,4-6,8-9H2,1-3H3/t10?,13?,14?,20-/m1/s1 | CC(CO)C1=C(O)C(O)=C2C(=C1)C1CC3C(C)(C)CCC[C@]23C(=O)O1 | -2.67237343164975 | 9.119295817105517 | | | | Show Entry |
| Rosmadiphenol | Not Available | PHUB002041 | 2066 | 316.203844762 | C20H28O3 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | 14,15-dihydroxy-7,7-dimethyl-13-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),12,14-trien-2-on; 14,15-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-one | | WIEOUDNBMYRSRD-UHFFFAOYSA-N | | 4,5-dihydroxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7-trien-2-one | 316.441 | 3.46e-02 g/l | 4.40 | -3.96 | InChI=1S/C20H28O3/c1-11(2)14-10-12-7-8-15-13(6-5-9-20(15,3)4)17(21)16(12)19(23)18(14)22/h10-11,13,15,22-23H,5-9H2,1-4H3 | CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1 | -5.629823483658896 | 9.306136349198672 | Rosemary | | | Show Entry |
| Rosmaquinone A | Not Available | PHUB002042 | 2067 | 358.178023937 | C21H26O5 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | CEYZNONDZLXUNG-XFYJMZHFSA-N | | (1R,8R)-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),5-diene-3,4,15-trione | 358.434 | 2.22e-02 g/l | 3.13 | -4.21 | InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17?,18?,21+/m1/s1 | CO[C@H]1C2OC(=O)[C@@]3(CCCC(C)(C)C23)C2=C1C=C(C(C)C)C(=O)C2=O | -4.172457333166413 | | Rosemary | | | Show Entry |
| Rosmaquinone B | Not Available | PHUB002043 | 2068 | 358.178023937 | C21H26O5 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | CEYZNONDZLXUNG-RJPLPAITSA-N | | (1R,8S)-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),5-diene-3,4,15-trione | 358.434 | 2.22e-02 g/l | 3.13 | -4.21 | InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17?,18?,21-/m0/s1 | CO[C@@H]1C2OC(=O)[C@@]3(CCCC(C)(C)C23)C2=C1C=C(C(C)C)C(=O)C2=O | -4.172457333166413 | | Rosemary | | | Show Entry |
| Steviol | Not Available | PHUB002044 | 2069 | 318.219494826 | C20H30O3 | Terpenoids | Diterpenoids | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | (-)-Steviol; (14-alpha)-13-Hydroxykaur-16-en-18-oic acid; (4alpha)-13-Hydroxykaur-16-en-18-oic acid hydrate; 13alpha-hydroxy-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid; Hydroxydehydrostevic acid; Steviol (Hydroxydehydrostevic acid); Steviol hydrate | | QFVOYBUQQBFCRH-VQSWZGCSSA-N | 471-80-7 | (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid | 318.457 | 1.58e-02 g/l | 3.18 | -4.31 | InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1 | [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O | -0.9240323527129165 | 4.704006032449091 | Stevia (Stevia rebaudiana) | | | Show Entry |
| Stevioside | Not Available | PHUB002045 | 2070 | 804.377965092 | C38H60O18 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | Steviosin | | UEDUENGHJMELGK-HYDKPPNVSA-N | | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate | 804.88 | 4.51e+00 g/l | -1.20 | -2.25 | InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 | [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2([H])O[C@@]23C[C@]4(CC2=C)CC[C@]2([H])[C@@](C)(CCC[C@@]2(C)[C@]4([H])CC3)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -3.6483775957536797 | 11.841073042119964 | Stevia (Stevia rebaudiana) | Steviol glucuronide / Steviol | | Show Entry |
| Caffarolide A | Not Available | PHUB002046 | 2071 | 572.407689523 | C35H56O6 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | JONCHSJGLDZBNS-JVCQSHISSA-N | | 15-{[(1S,4S,9R,12S,17R)-9,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}hexadecanal | 572.827 | 2.05e-04 g/l | 6.81 | -6.45 | InChI=1S/C35H56O6/c1-26(14-12-10-8-6-4-2-3-5-7-9-11-13-21-36)40-25-34(38)24-33-19-17-29-28(30(33)16-15-27(34)23-33)18-20-35(39)31(29)22-32(37)41-35/h21-22,26-30,38-39H,2-20,23-25H2,1H3/t26?,27?,28-,29+,30?,33+,34+,35-/m1/s1 | [H]C1C[C@@]2(O)OC(=O)C=C2[C@@]2([H])CC[C@@]34CC(CCC3[C@]12[H])[C@@](O)(COC(C)CCCCCCCCCCCCCC=O)C4 | -3.3340597557293203 | 11.270145327266114 | Green arabica coffee | | | Show Entry |
| Caffarolide B | Not Available | PHUB002047 | 2072 | 586.423339588 | C36H58O6 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | XLKFUMHNYWPWRE-ZAPSMSBRSA-N | | 16-{[(1S,4S,9R,12S,17R)-9,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}heptadecanal | 586.854 | 1.62e-04 g/l | 7.13 | -6.56 | InChI=1S/C36H58O6/c1-27(15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-37)41-26-35(39)25-34-20-18-30-29(31(34)17-16-28(35)24-34)19-21-36(40)32(30)23-33(38)42-36/h22-23,27-31,39-40H,2-21,24-26H2,1H3/t27?,28?,29-,30+,31?,34+,35+,36-/m1/s1 | [H]C1C[C@@]2(O)OC(=O)C=C2[C@@]2([H])CC[C@@]34CC(CCC3[C@]12[H])[C@@](O)(COC(C)CCCCCCCCCCCCCCC=O)C4 | -3.3340597557293203 | 11.270145327266114 | Green arabica coffee | | | Show Entry |
| Caffarolide C | Not Available | PHUB002048 | 2073 | 586.423339588 | C36H58O6 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | XLKFUMHNYWPWRE-ZAPSMSBRSA-N | | 16-{[(1S,4S,9R,12S,17R)-9,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}heptadecanal | 586.854 | 1.62e-04 g/l | 7.13 | -6.56 | InChI=1S/C36H58O6/c1-27(15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-37)41-26-35(39)25-34-20-18-30-29(31(34)17-16-28(35)24-34)19-21-36(40)32(30)23-33(38)42-36/h22-23,27-31,39-40H,2-21,24-26H2,1H3/t27?,28?,29-,30+,31?,34+,35+,36-/m1/s1 | [H]C1C[C@@]2(O)OC(=O)C=C2[C@@]2([H])CC[C@@]34CC(CCC3[C@]12[H])[C@@](O)(COC(C)CCCCCCCCCCCCCCC=O)C4 | -3.3340597557293203 | 11.270145327266114 | Green arabica coffee | | | Show Entry |
| Caffarolide D | Not Available | PHUB002049 | 2074 | 602.418254208 | C36H58O7 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | VGGNNSUAZOODRF-AEEXCMIYSA-N | | 15-{[(1S,4S,9R,11R,12S,17R)-9,17-dihydroxy-11-methoxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}hexadecanal | 602.853 | 2.13e-04 g/l | 6.15 | -6.45 | InChI=1S/C36H58O7/c1-26(15-13-11-9-7-5-3-4-6-8-10-12-14-20-37)42-25-35(39)24-34-19-18-28-30-21-32(38)43-36(30,40)23-31(41-2)33(28)29(34)17-16-27(35)22-34/h20-21,26-29,31,33,39-40H,3-19,22-25H2,1-2H3/t26?,27?,28-,29?,31-,33-,34+,35+,36-/m1/s1 | [H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@@H](C[C@@]1(O)OC(=O)C=C21)OC)[C@@](O)(COC(C)CCCCCCCCCCCCCC=O)C4 | -3.3340606055295274 | 11.185828327862264 | Green arabica coffee | | | Show Entry |
| Caffarolide E | Not Available | PHUB002050 | 2075 | 602.418254208 | C36H58O7 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | RDRCNMSYNMOQSU-AEEXCMIYSA-N | | 16-{[(1S,4S,9R,11R,12S,17R)-9,11,17-trihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}heptadecanal | 602.853 | 5.84e-04 g/l | 6.18 | -6.01 | InChI=1S/C36H58O7/c1-26(15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-37)42-25-35(40)24-34-19-18-28-30-21-32(39)43-36(30,41)23-31(38)33(28)29(34)17-16-27(35)22-34/h20-21,26-29,31,33,38,40-41H,2-19,22-25H2,1H3/t26?,27?,28-,29?,31-,33-,34+,35+,36-/m1/s1 | [H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@H](O)C[C@@]1(O)OC(=O)C=C21)[C@@](O)(COC(C)CCCCCCCCCCCCCCC=O)C4 | -2.9153531052950656 | 11.186178276478044 | Green arabica coffee | | | Show Entry |
| Caffarolide F | Not Available | PHUB002051 | 2076 | 594.392039459 | C37H54O6 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | MHYIYOMRMZPBFV-YVNQMPKCSA-N | | (10Z,13E)-18-{[(1S,11S,17R)-11,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,9-dien-17-yl]methoxy}octadeca-10,13-dienal | 594.833 | 6.01e-04 g/l | 7.28 | -6.00 | InChI=1S/C37H54O6/c38-21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22-42-27-37(41)26-36-20-19-29-30-23-34(40)43-33(30)24-32(39)35(29)31(36)18-17-28(37)25-36/h2,4,8,10,21,23-24,28-29,31-32,35,39,41H,1,3,5-7,9,11-20,22,25-27H2/b4-2-,10-8+/t28?,29?,31?,32-,35?,36+,37+/m1/s1 | O[C@@H]1C=C2OC(=O)C=C2C2CC[C@@]34CC(CCC3C12)[C@@](O)(COCCCC\C=C\C\C=C/CCCCCCCCC=O)C4 | -3.052610385407702 | 13.687875111276721 | Green arabica coffee | | | Show Entry |
| Caffarolide G | Not Available | PHUB002052 | 2077 | 608.407689523 | C38H56O6 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | VSDITDSJXKJBKO-KBBBHREUSA-N | | (10Z,13E)-18-{[(1S,4S,11S,12S,17R)-11,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,9-dien-17-yl]methoxy}nonadeca-10,13-dienal | 608.86 | 5.00e-04 g/l | 7.50 | -6.09 | InChI=1S/C38H56O6/c1-28(17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22-39)43-27-38(42)26-37-21-20-30-31-23-35(41)44-34(31)24-33(40)36(30)32(37)19-18-29(38)25-37/h3,5,9,11,22-24,28-30,32-33,36,40,42H,2,4,6-8,10,12-21,25-27H2,1H3/b5-3-,11-9+/t28?,29?,30-,32?,33-,36-,37+,38+/m1/s1 | [H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@H](O)C=C1OC(=O)C=C21)[C@@](O)(COC(C)CCC\C=C\C\C=C/CCCCCCCCC=O)C4 | -3.0526103854077062 | 13.687303030465715 | Green arabica coffee | | | Show Entry |
| Caffarolide H | Not Available | PHUB002053 | 2078 | 580.376389394 | C36H52O6 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | SHMMQCCBOUQFCJ-ARZQGUFSSA-N | | (9E,12Z)-11-{[(1S,4S,11S,12S,17R)-11,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,9-dien-17-yl]methoxy}heptadeca-9,12-dienal | 580.806 | 1.04e-03 g/l | 6.94 | -5.75 | InChI=1S/C36H52O6/c1-2-3-4-11-14-27(15-12-9-7-5-6-8-10-13-20-37)41-25-36(40)24-35-19-18-28-29-21-33(39)42-32(29)22-31(38)34(28)30(35)17-16-26(36)23-35/h11-12,14-15,20-22,26-28,30-31,34,38,40H,2-10,13,16-19,23-25H2,1H3/b14-11-,15-12+/t26?,27?,28-,30?,31-,34-,35+,36+/m1/s1 | [H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@H](O)C=C1OC(=O)C=C21)[C@@](O)(COC(\C=C/CCCC)\C=C\CCCCCCCC=O)C4 | -3.052610385407715 | 13.685960745277374 | Green arabica coffee | | | Show Entry |
| Mascaroside III | Not Available | PHUB002054 | 2079 | 684.278191477 | C36H44O13 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | ZLDOZMNYMGWHLY-AFIFYKMBSA-N | | methyl (2E)-3-{3-[(6-{[(1S,4S,12R,13R,14S,16S,17R)-14,17-dihydroxy-12-methyl-10-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4-hydroxyphenyl}prop-2-enoate | 684.735 | 1.93e-01 g/l | 1.83 | -3.55 | InChI=1S/C36H44O13/c1-34-14-24(39)31-20(8-10-46-31)21(34)7-9-35-13-19(12-23(38)32(34)35)36(44,16-35)17-48-33-30(43)29(42)28(41)26(49-33)15-47-25-11-18(3-5-22(25)37)4-6-27(40)45-2/h3-6,8,10-11,19,21,23,26,28-30,32-33,37-38,41-44H,7,9,12-17H2,1-2H3/b6-4+/t19-,21-,23+,26?,28?,29?,30?,32+,33?,34-,35+,36+/m1/s1 | [H]OC1=C(OCC2OC(OC[C@@]3(O)C[C@]45C[C@H]3C[C@H](O)[C@@]4([H])[C@]3(C)CC(=O)C4=C(C=CO4)[C@@]3([H])CC5)C(O)C(O)C2O)C=C(\C=C\C(=O)OC([H])([H])[H])C=C1 | -2.842403878944671 | 9.84135667145664 | Roasted arabica coffee | | | Show Entry |
| Mascaroside IV | Not Available | PHUB002055 | 2080 | 714.288756161 | C37H46O14 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | IUKGLEWESBGLBL-XCJKRFKGSA-N | | methyl (2E)-3-{4-[(6-{[(1S,4S,12R,13S,14S,16S,17R)-14,17-dihydroxy-10-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dimethoxyphenyl}prop-2-enoate | 714.761 | 1.92e-01 g/l | 1.30 | -3.57 | InChI=1S/C37H46O14/c1-45-25-10-18(4-5-28(40)47-3)11-26(46-2)34(25)49-15-27-30(41)31(42)32(43)35(51-27)50-17-37(44)16-36-8-6-20-21-7-9-48-33(21)24(39)13-22(20)29(36)23(38)12-19(37)14-36/h4-5,7,9-11,19-20,22-23,27,29-32,35,38,41-44H,6,8,12-17H2,1-3H3/b5-4+/t19-,20-,22-,23+,27?,29-,30?,31?,32?,35?,36+,37+/m1/s1 | [H]C([H])([H])OC(=O)\C=C\C1=CC(OC)=C(OCC2OC(OC[C@@]3(O)C[C@]45C[C@H]3C[C@H](O)[C@@]4([H])[C@]3([H])CC(=O)C4=C(C=CO4)[C@@]3([H])CC5)C(O)C(O)C2O)C(OC)=C1 | -2.838772282440596 | 12.199496512553864 | Green arabica coffee | | | Show Entry |
| Mascaroside V | Not Available | PHUB002056 | 2081 | 386.209324066 | C23H30O5 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | PBWMBXWDLWAMRM-VVXAZOIHSA-N | | (1'S,4'S,12'R,13'R,14'S,16'R)-14'-hydroxy-5,5,12'-trimethyl-8'-oxaspiro[1,4-dioxolane-2,17'-pentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadecane]-5'(9'),6'-dien-10'-one | 386.488 | 3.04e-02 g/l | 2.36 | -4.10 | InChI=1S/C23H30O5/c1-20(2)27-12-23(28-20)11-22-6-4-15-14-5-7-26-18(14)17(25)10-21(15,3)19(22)16(24)8-13(23)9-22/h5,7,13,15-16,19,24H,4,6,8-12H2,1-3H3/t13-,15+,16-,19-,21+,22-,23?/m0/s1 | [H][C@]12CC[C@@]34C[C@H](C[C@H](O)[C@@]3([H])[C@]1(C)CC(=O)C1=C2C=CO1)C1(COC(C)(C)O1)C4 | -2.842410921240255 | 14.85731131515934 | Green arabica coffee | | | Show Entry |
| 20-nor-cofaryloside I | Not Available | PHUB002057 | 2082 | 334.214409446 | C20H30O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | XCVYSZKHDFAIHD-NGTVOIFHSA-N | | (1S,2R,6R,8S,11R,12R)-6-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-15-oxapentacyclo[11.2.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-14-one | 334.456 | 5.89e-02 g/l | 1.78 | -3.75 | InChI=1S/C20H30O4/c1-12-14-4-8-20(24-16(14)22)15(12)5-7-18-9-13(3-6-17(18,20)2)19(23,10-18)11-21/h12-15,21,23H,3-11H2,1-2H3/t12-,13?,14?,15+,17+,18-,19-,20-/m0/s1 | [H][C@]12CC[C@@]34CC(CC[C@@]3(C)[C@]11CCC([C@@H]2C)C(=O)O1)[C@@](O)(CO)C4 | -3.075757797732578 | 13.684916191881502 | Green arabica coffee | | | Show Entry |
| 20-nor-cofaryloside II | Not Available | PHUB002058 | 2083 | 392.256274259 | C23H36O5 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | XAZNQMJCWUFFAV-HHWNAZJKSA-N | | (1'S,2R,4'S,5'S,9'R,10'S,13'R)-9'-hydroxy-5,5,5',10'-tetramethylspiro[1,4-dioxolane-2,14'-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane]-5'-carboxylic acid | 392.536 | 5.23e-03 g/l | 3.42 | -4.88 | InChI=1S/C23H36O5/c1-18(2)27-14-22(28-18)13-21-11-7-16-19(3,17(24)25)8-5-9-23(16,26)20(21,4)10-6-15(22)12-21/h15-16,26H,5-14H2,1-4H3,(H,24,25)/t15-,16+,19+,20+,21+,22+,23-/m1/s1 | [H][C@@]12CC[C@@]34C[C@@H](CC[C@]3(C)[C@@]1(O)CCC[C@]2(C)C(O)=O)[C@@]1(COC(C)(C)O1)C4 | -3.1756061238522766 | 4.363315655025397 | Green arabica coffee | | | Show Entry |
| Paniculoside VI | Not Available | PHUB002059 | 2084 | 642.304012301 | C35H46O11 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | XQHWFSQHOPUSQQ-JKXMCDIQSA-N | | (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (1S,5R,9S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate | 642.742 | 5.43e-02 g/l | 2.53 | -4.07 | InChI=1S/C35H46O11/c1-32-13-3-14-33(2,24(32)12-15-34-16-21(7-10-25(32)34)35(43,18-34)19-37)31(42)46-30-29(28(41)27(40)23(17-36)44-30)45-26(39)11-6-20-4-8-22(38)9-5-20/h4-6,8-9,11-12,21,23,25,27-30,36-38,40-41,43H,3,7,10,13-19H2,1-2H3/b11-6+/t21?,23-,25?,27-,28+,29-,30+,32-,33-,34+,35+/m1/s1 | C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)C1=CC[C@@]13CC(CCC21)[C@@](O)(CO)C3 | -2.9810943291388607 | 9.398325774779707 | Roasted arabica coffee | | | Show Entry |
| Cofaryloside I | Not Available | PHUB002060 | 2085 | 632.283276857 | C33H44O12 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | PHXOQJTVMPSDAD-RWXRVYDKSA-N | | (2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl (1S,5R,9R,10S,14R)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate | 632.703 | 3.04e-01 g/l | 1.21 | -3.32 | InChI=1S/C33H44O12/c1-29(10-3-11-30(2)22(29)9-12-31-14-19(8-13-33(30,31)42)32(41,16-31)17-35)28(40)45-27-25(24(38)23(37)21(15-34)43-27)44-26(39)18-4-6-20(36)7-5-18/h4-7,9,19,21,23-25,27,34-38,41-42H,3,8,10-17H2,1-2H3/t19?,21-,23-,24+,25-,27+,29-,30-,31+,32+,33-/m1/s1 | C[C@]1(CCC[C@]2(C)C1=CC[C@@]13CC(CC[C@@]21O)[C@@](O)(CO)C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C1=CC=C(O)C=C1 | -2.9810943291502934 | 8.490313918655062 | Roasted arabica coffee | | | Show Entry |
| Villanovane I | Not Available | PHUB002061 | 2086 | 496.267232868 | C26H40O9 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | JASMPJFUPMIAFM-PWNYSOLVSA-N | | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2R,6R,12R)-12-hydroxy-12-(hydroxymethyl)-2,6-dimethyltetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadec-9-ene-6-carboxylate | 496.597 | 8.50e-01 g/l | 0.37 | -2.77 | InChI=1S/C26H40O9/c1-23(22(32)35-21-20(31)19(30)18(29)16(12-27)34-21)7-3-8-24(2)17(23)5-4-14-11-26(33,13-28)15-6-9-25(14,24)10-15/h4,15-21,27-31,33H,3,5-13H2,1-2H3/t15?,16-,17?,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1 | C[C@]1(CCC[C@]2(C)C1CC=C1C[C@](O)(CO)C3CC[C@@]21C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.9810936801694723 | 12.180609667462544 | Roasted arabica coffee | | | Show Entry |
| Mozambioside | Not Available | PHUB002062 | 2087 | 508.230847359 | C26H36O10 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | FNIBRRHOZLASGI-UHFFFAOYSA-N | 70717-95-2 | 17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-10-one | 508.564 | 2.39e+00 g/l | -0.77 | -2.33 | InChI=1S/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3 | CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3 | -2.981083542798875 | 12.196036400181647 | Roasted arabica coffee | | | Show Entry |
| Bengalensol | Not Available | PHUB002063 | 2088 | 330.183109317 | C20H26O4 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | YANUZUAPWHSRRX-YMKPUJIPSA-N | | (1S,12R,16R)-16-(hydroxymethyl)-12-methyl-8,15-dioxahexacyclo[14.2.1.1^{14,17}.0^{1,13}.0^{4,12}.0^{5,9}]icos-5(9)-en-10-one | 330.424 | 5.64e-02 g/l | 1.30 | -3.77 | InChI=1S/C20H26O4/c1-18-8-14(22)16-12(3-5-23-16)13(18)2-4-19-7-11-6-15(17(18)19)24-20(11,9-19)10-21/h11,13,15,17,21H,2-10H2,1H3/t11?,13?,15?,17?,18-,19+,20+/m1/s1 | C[C@@]12CC(=O)C3=C(CCO3)C1CC[C@]13CC4CC(O[C@]4(CO)C1)C23 | -3.080192567131614 | 14.356669942543178 | Coffee | | | Show Entry |
| Steviolbioside | Not Available | PHUB002064 | 2089 | 642.32514167 | C32H50O13 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | (-)-Steviolbioside | | OMHUCGDTACNQEX-YXHQYMSVSA-N | 41093-60-1 | (1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid | 642.739 | 1.37e+00 g/l | -0.05 | -2.67 | InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18?,19?,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 | C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O | -2.981083576687362 | 4.590477835538766 | Stevia (Stevia rebaudiana) | | | Show Entry |
| Dulcoside A | Not Available | PHUB002065 | 2090 | 788.383050472 | C38H60O17 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | CANAPGLEBDTCAF-NDPBZPQMSA-N | | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate | 788.881 | 2.28e+00 g/l | -1.20 | -2.54 | InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20?,21?,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@]23C[C@]4(CC2=C)CCC2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C4CC3)[C@H](O)[C@H](O)[C@H]1O | -3.6121826294395807 | 11.846118362935682 | Stevia (Stevia rebaudiana) | | | Show Entry |
| Rebaudioside A | Not Available | PHUB002066 | 2091 | 966.430788514 | C44H70O23 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | Rebaudiana a; Stevioside A3; Truvia | | HELXLJCILKEWJH-UXNRVLLZSA-N | | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate | 967.021 | 1.44e+01 g/l | -1.45 | -1.83 | InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22?,23?,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 | C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -3.648397751535034 | 11.750304583017469 | Stevia (Stevia rebaudiana) | Steviol glucuronide / Steviol | | Show Entry |
| Rebaudioside B | Not Available | PHUB002067 | 2092 | 804.377965092 | C38H60O18 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | Stevioside A4 | | DRSKVOAJKLUMCL-DPTONFDPSA-N | 58543-17-2 | (1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid | 804.88 | 6.28e+00 g/l | -1.06 | -2.11 | InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20?,21?,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 | C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O | -3.64837757528178 | 4.59047782699569 | Stevia (Stevia rebaudiana) | | | Show Entry |
| Rebaudioside C | Not Available | PHUB002068 | 2093 | 950.435873894 | C44H70O22 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | QSRAJVGDWKFOGU-DADQEYCJSA-N | 63550-99-2 | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate | 951.022 | 1.10e+01 g/l | -1.14 | -1.94 | InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19+,20+,21+,22?,23?,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@]34C[C@]5(CC3=C)CCC3[C@@](C)(CCC[C@@]3(C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C5CC4)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O | -3.648397751535034 | 11.75066207027187 | Stevia (Stevia rebaudiana) | | | Show Entry |
| Rebaudioside D | Not Available | PHUB002069 | 2094 | 1128.483611936 | C50H80O28 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | (-)-Rebaudioside D; Reb D; Reb-D; Rebaudioside D, (-)-; Rebaudioside-D | | RPYRMTHVSUWHSV-UHFFFAOYSA-N | 63279-13-0 | 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate | 1129.162 | 2.30e+01 g/l | -1.89 | -1.69 | InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3 | CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O | -3.6555430198915224 | 11.750581418900856 | Stevia (Stevia rebaudiana) | | | Show Entry |
| Rebaudioside E | Not Available | PHUB002070 | 2095 | 966.430788514 | C44H70O23 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | (-)-Rebaudioside E | | RLLCWNUIHGPAJY-SUSMWBCFSA-N | 63279-14-1 | (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate | 967.021 | 1.29e+01 g/l | -1.43 | -1.87 | InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22?,23?,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 | C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -3.648674931615439 | 11.841370168477598 | Stevia (Stevia rebaudiana) | | | Show Entry |
| Rebaudioside F | Not Available | PHUB002071 | 2096 | 936.42022383 | C43H68O22 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | HYLAUKAHEAUVFE-RDHUZAIOSA-N | | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate | 936.995 | 1.20e+01 g/l | -1.44 | -1.89 | InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22?,23?,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1 | C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -3.648397751535034 | 11.751420903491688 | Stevia (Stevia rebaudiana) | | | Show Entry |
| Akhdardiol | Not Available | PHUB002074 | 2099 | 306.255880335 | C20H34O2 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | RIQATFSOVFFVRX-LPLOCXIKSA-N | | (1S,4aS,7S,8aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-tetradecahydrophenanthren-8a-ol | 306.49 | 1.46e-03 g/l | 3.75 | -5.32 | InChI=1S/C20H34O2/c1-5-17(2)11-7-16-19(4)10-6-9-18(3,14-21)15(19)8-12-20(16,22)13-17/h5,15-16,21-22H,1,6-14H2,2-4H3/t15?,16?,17-,18+,19-,20+/m0/s1 | C[C@@]1(CCC2[C@@]3(C)CCC[C@](C)(CO)C3CC[C@@]2(O)C1)C=C | 0.07163757172309948 | 18.592349172626022 | Common oregano | | | Show Entry |
| Akhdarenol | Not Available | PHUB002075 | 2100 | 288.24531565 | C20H32O | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | Pimara-7,15-dien-18-ol | | DUEINKIQNGZKPL-GNWGEKMJSA-N | | [(1S,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol | 288.475 | 7.13e-04 g/l | 5.14 | -5.61 | InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16?,17?,18-,19+,20+/m0/s1 | C[C@@]1(CCC2C(C1)=CCC1[C@@](C)(CO)CCC[C@]21C)C=C | -1.2013795592574859 | 18.652081483179046 | Common oregano | | | Show Entry |
| Akhdartriol | Not Available | PHUB002076 | 2101 | 322.250794955 | C20H34O3 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | Pimar-15-ene-8,11,18-triol | | XZOKOJUOYUVAJC-BZCCYEEASA-N | | (2S,4R,4bS,8S,10aR)-2-ethenyl-8-(hydroxymethyl)-2,4b,8-trimethyl-tetradecahydrophenanthrene-4,10a-diol | 322.489 | 9.05e-02 g/l | 2.54 | -3.55 | InChI=1S/C20H34O3/c1-5-17(2)11-14(22)16-19(4)9-6-8-18(3,13-21)15(19)7-10-20(16,23)12-17/h5,14-16,21-23H,1,6-13H2,2-4H3/t14-,15?,16?,17+,18-,19+,20-/m1/s1 | C[C@@]1(C[C@@H](O)C2[C@@]3(C)CCC[C@](C)(CO)C3CC[C@@]2(O)C1)C=C | -1.227506665539833 | 14.277162692769446 | Common oregano | | | Show Entry |
| Amyrin-(beta) | Not Available | PHUB002077 | 2102 | 426.38616623 | C30H50O | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | (3β)-olean-12-en-3-ol; 3β-hydroxyolean-12-ene; amyrin; beta-Amyrenol; beta-Amyrin | | JFSHUTJDVKUMTJ-QHPUVITPSA-N | 559-70-6 | (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol | 426.729 | 7.15e-05 g/l | 7.53 | -6.78 | InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 | [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C | -0.8351218782716128 | 19.489433291560097 | Common oregano | | | Show Entry |
| Thymoquinone | Not Available | PHUB002086 | 2111 | 164.083729626 | C10H12O2 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | p-mentha-3,6-diene-2,5-dione | | KEQHJBNSCLWCAE-UHFFFAOYSA-N | 490-91-5 | | 164.204 | | | | InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 | CC(C)C1=CC(=O)C(C)=CC1=O | | | Black cumin | | | Show Entry |
| Menaquinone-7 | Not Available | PHUB002088 | 2113 | 648.490631301 | C46H64O2 | Terpenoids | Miscellaneous terpenoids | Not Available | Not Available | Not Available | Not Available | Vitamin K2 | | RAKQPZMEYJZGPI-UHFFFAOYSA-N | 2124-57-4 | 2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)-3-methyl-1,4-dihydronaphthalene-1,4-dione | 649.016 | 2.29e-04 g/l | 9.58 | -6.45 | InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3 | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O | -7.224343414413889 | | Common buckwheat / Natto / Sauerkraut | | | Show Entry |
| 2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone | Not Available | PHUB002090 | 2115 | 298.12050906 | C18H18O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | BCNIZSHMXASUGF-UHFFFAOYSA-N | 34185-71-2 | | 298.338 | | | | InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20) | CC(CCC(O)=O)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O | | | | Phylloquinone | | Show Entry |
| 2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone | Not Available | PHUB002091 | 2116 | 272.104858995 | C16H16O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | ALLYVKRLOHDVKI-UHFFFAOYSA-N | | 2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid | 272.3 | 6.76e-02 g/l | 2.38 | -3.61 | InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20) | CC(CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O)C(O)=O | -7.215270896918987 | 3.9053555081283307 | | Phylloquinone | | Show Entry |
| Steviol glucuronide | Not Available | PHUB002092 | 2117 | 494.251582804 | C26H38O9 | Not Available | Not Available | Not Available | Terpenoid metabolites | Diterpenoid metabolites | Not Available | | | UWKMRMSZJBDGGY-BWTHVTCGSA-N | | 3,4,5-trihydroxy-6-[(4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbonyloxy]oxane-2-carboxylic acid | 494.581 | 5.75e-01 g/l | 1.35 | -2.93 | InChI=1S/C26H38O9/c1-13-11-25-9-5-14-23(2,15(25)6-10-26(13,33)12-25)7-4-8-24(14,3)22(32)35-21-18(29)16(27)17(28)19(34-21)20(30)31/h14-19,21,27-29,33H,1,4-12H2,2-3H3,(H,30,31)/t14-,15-,16?,17?,18?,19?,21?,23+,24+,25?,26-/m0/s1 | C[C@@]12CCC[C@](C)([C@H]1CCC13CC(=C)[C@@](O)(C1)CC[C@@H]23)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O | -0.9239247176092089 | 3.3583730279871107 | | Stevioside / Rebaudioside A | | Show Entry |
| 3 β-monoglucuronyl-18-β-glycyrrhetinic acid | Not Available | PHUB002093 | 2118 | 646.371697939 | C36H54O10 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | 3-MGA; 3beta-D-(monoglucuronyl)-18beta-glycyrrhetinic acid; glycyrrhetic acid 3-O-beta-D-monoglucuronide; glycyrrhetic acid-3-O-glucuronide; glycyrrhetyl 3-monoglucuronide | | HLDYLAJAWSKPFZ-UHFFFAOYSA-N | 34096-83-8 | 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 646.818 | 1.06e-02 g/l | 3.97 | -4.78 | InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44) | CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)C(O)=O | -3.686499495698764 | 3.5367642642030934 | | Glycyrrhizin | | Show Entry |
| Ginsenoside C | Not Available | PHUB002094 | 2119 | 622.444468956 | C36H62O8 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | Compound K; Ginsenoside K; IH901 | | FVIZARNDLVOMSU-IRFFNABBSA-N | 39262-14-1 | (2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 622.884 | 1.49e-02 g/l | 3.73 | -4.62 | InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 | [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@]([H])(O)C[C@]1([H])[C@@]3(C)CC[C@]([H])(O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -0.8348778947848967 | 12.209293436965016 | | Ginsenoside Rb2 / Ginsenosides | | Show Entry |
| Ginsenoside Rd | Not Available | PHUB002095 | 2120 | 946.5501158 | C48H82O18 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | (20S)-ginsenoside Rd; Gypenoside VIII | | RLDVZILFNVRJTL-IWFVLDDISA-N | 52705-93-8 | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 947.166 | 3.90e-01 g/l | 0.73 | -3.39 | InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 | [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -3.648377595753652 | 11.847210111164959 | | Ginsenoside Rb2 / Ginsenoside Rc / Ginsenosides | | Show Entry |
| Ginsenoside F2 | Not Available | PHUB002096 | 2121 | 784.497292378 | C42H72O13 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | (20S)-ginsenoside F2 | | SWIROVJVGRGSPO-JBVRGBGGSA-N | 62025-49-4 | (2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 785.025 | 8.82e-02 g/l | 2.24 | -3.95 | InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 | [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -2.9810835440417778 | 11.909325785602055 | | Ginsenoside Rb2 / Ginsenosides | | Show Entry |
| Ginsenoside Rb2 | Not Available | PHUB002097 | 2122 | 1078.592374538 | C53H90O22 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | (20S)-ginsenoside Rb2 | | NODILNFGTFIURN-GZPRDHCNSA-N | 11021-13-9 | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 1079.281 | 7.84e-01 g/l | -0.02 | -3.14 | InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 | [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O | -3.648674371948831 | 11.752724815252483 | Ginseng | Ginsenoside Rd / Ginsenoside F2 / Ginsenoside C / Protopanaxadiol | | Show Entry |
| Ginsenoside Rc | Not Available | PHUB002098 | 2123 | 1078.592374538 | C53H90O22 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | Panaxoside RC | | JDCPEKQWFDWQLI-LUQKBWBOSA-N | 11021-14-0 | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-1-(2-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 1079.281 | 7.80e-01 g/l | -0.17 | -3.14 | InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1 | [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O | -3.648674371948831 | 11.751525969235242 | Ginseng | Ginsenoside Rd | | Show Entry |
| Ginsenoside Rb1 | Not Available | PHUB002099 | 2124 | 1108.602939222 | C54H92O23 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | GZYPWOGIYAIIPV-JBDTYSNRSA-N | | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 1109.307 | 1.07e+00 g/l | -0.24 | -3.02 | InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 | [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O | -3.648674371948831 | 11.751605954439547 | Ginseng | Ginsenoside Rg3 / Ginsenoside Rh2 / Protopanaxadiol | | Show Entry |
| Ginsenoside Rg3 | Not Available | PHUB002100 | 2125 | 784.497292378 | C42H72O13 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | (20S)-ginsenoside Rg3; (20S)-propanaxadiol; 20S-propanaxadiol; ginsenoside Rg3 | | RWXIFXNRCLMQCD-JBVRGBGGSA-N | 14197-60-5 | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 785.025 | 9.90e-02 g/l | 2.27 | -3.90 | InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 | [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C | -2.9011008357131507 | 12.088937100618224 | | Ginsenoside Rb1 / Ginsenosides | | Show Entry |
| Protopanaxadiol | Not Available | PHUB002101 | 2126 | 460.391645534 | C30H52O3 | Terpenoids | Triterpenoids | Saponins | Terpenoid metabolites | Triterpenoid metabolites | Saponins (parent, host and microbial metabolites) | | | PYXFVCFISTUSOO-BKYULYPYSA-N | | (1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-7,11-diol | 460.743 | 3.49e-03 g/l | 5.36 | -5.12 | InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30?/m0/s1 | [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(O)CCC=C(C)C | -0.835121836431343 | 14.53039578199013 | Ginseng | | | Show Entry |
| Ginsenoside Rh2 | Not Available | PHUB002102 | 2127 | 622.444468956 | C36H62O8 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Not Available | (20S)-ginsenoside Rh2 | | CKUVNOCSBYYHIS-IRFFNABBSA-N | 78214-33-2 | (2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | 622.884 | 1.22e-02 g/l | 3.77 | -4.71 | InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 | [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(O)CCC=C(C)C | -2.8388984516715547 | 12.208474411414986 | | Ginsenoside Rb1 | | Show Entry |
| 11β,13-dihydrolactucin | Not Available | PHUB002103 | 2128 | 278.11542368 | C15H18O5 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | 11,13-dihydrolactucin | | ZHZZKRDEPZMPLJ-WLVQVHLUSA-N | | (3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione | 278.304 | 3.89e+00 g/l | -0.19 | -1.86 | InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1 | [H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO)[C@]21[H] | -2.7605588236894016 | 14.547117109329545 | Chicory | Dihydrolactucin-sulfate / 11β,13-dihydrolactucin / Hexahydrolactucin glucuronide / Hexahydrolactucin / Hexahydrolactucin sulfate / Tetrahydrolactucin-glucuronide / Tetrahydrolactucin sulfate / Tetrahydrolactucin / Dihydrolactucin-glucuronide | | Show Entry |
| 1,3-dimethyluric acid | 1,3-dimethyluricacid | PHUB002107 | 2165 | 196.059640134 | C7H8N4O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | Oxytheophylline | | OTSBKHHWSQYEHK-UHFFFAOYSA-N | 944-73-0 | 1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione | 196.166 | 8.69e+00 g/l | -0.74 | -1.35 | InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) | CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O | -5.922888493165294 | 7.742717171687908 | | Caffeine / Theophylline | | Show Entry |
| Naringenin-4´,7-diglucuronide | Not Available | PHUB002109 | 2167 | 624.132649442 | C27H28O17 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | CZHIYNFDJFACBG-CPSCBBHWSA-N | | | 624.504 | | | | InChI=1S/C27H28O16/c28-11-5-10(40-27-21(35)17(31)20(34)24(43-27)26(38)39)6-14-15(11)12(29)7-13(41-14)8-1-3-9(4-2-8)22-18(32)16(30)19(33)23(42-22)25(36)37/h1-6,13,16-24,27-28,30-35H,7H2,(H,36,37)(H,38,39)/t13-,16?,17?,18?,19?,20?,21?,22?,23?,24?,27?/m0/s1 | OC1C(O)C(OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C3O)OC(C1O)C(O)=O | | | | Orange flavanones | | Show Entry |
| Naringenin-5,7-diglucuronide | Not Available | PHUB002110 | 2168 | 624.132649442 | C27H28O17 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | DIYPMOKNXMETOU-VAHUSHOJSA-N | | 6-{[(2S)-7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 624.504 | 4.74e+00 g/l | -0.03 | -2.12 | InChI=1S/C27H28O17/c28-9-3-1-8(2-4-9)12-7-11(29)15-13(41-12)5-10(40-26-20(34)16(30)18(32)22(43-26)24(36)37)6-14(15)42-27-21(35)17(31)19(33)23(44-27)25(38)39/h1-6,12,16-23,26-28,30-35H,7H2,(H,36,37)(H,38,39)/t12-,16?,17?,18?,19?,20?,21?,22?,23?,26?,27?/m0/s1 | OC1C(O)C(OC2=CC3=C(C(=O)C[C@H](O3)C3=CC=C(O)C=C3)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)OC(C1O)C(O)=O | -3.7319986544082746 | 2.3905960139208093 | | Orange flavanones | | Show Entry |
| Naringenin-4',5-diglucuronide | Not Available | PHUB002111 | 2169 | 608.137734822 | C27H28O16 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | ORKRYRQSJHKQJM-QDKVKDNSSA-N | | 6-{4-[(2S)-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 608.505 | 1.86e+00 g/l | -0.08 | -2.52 | InChI=1S/C27H28O16/c28-11-8-14(9-4-6-10(7-5-9)39-26-20(33)16(29)18(31)22(42-26)24(35)36)40-12-2-1-3-13(15(11)12)41-27-21(34)17(30)19(32)23(43-27)25(37)38/h1-7,14,16-23,26-27,29-34H,8H2,(H,35,36)(H,37,38)/t14-,16?,17?,18?,19?,20?,21?,22?,23?,26?,27?/m0/s1 | OC1C(O)C(OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=CC=C3OC2OC(C(O)C(O)C2O)C(O)=O)OC(C1O)C(O)=O | -3.7319986496737187 | 2.738901456360863 | | Orange flavanones | | Show Entry |
| Hesperetin-5-glucuronide | Not Available | PHUB002113 | 2171 | 478.111126148 | C22H22O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | CBVJYALZVWCCEC-HXGZNJKZSA-N | | 3,4,5-trihydroxy-6-{[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid | 478.406 | 1.99e+00 g/l | 0.74 | -2.38 | InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13-,17?,18?,19?,20?,22?/m0/s1 | COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O | -3.686827060576842 | 2.7692601776497052 | | Orange flavanones | | Show Entry |
| Hesperetin-glucuronyl-sulfate | Not Available | PHUB002114 | 2172 | 557.0595 | C22H22O15S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 557.0595 | | | | | | | | | | | Show Entry |
| Eriodictyol-glucuronyl-sulfate | Not Available | PHUB002115 | 2173 | 543.0439 | C21H19O15S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | 543.0439 | | | | | | | | | Orange flavanones | | Show Entry |
| Methoxyphenylacetic acid-O-glucuronide | Not Available | PHUB002116 | 2174 | 357.0816 | C15H17O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | | | | 356.0816 | | | | | | | | | Orange flavanones | | Show Entry |
| Hesperetin-diglucuronide | Hesperetin-diglucuronide | PHUB002117 | 2175 | 654.143214126 | C28H30O18 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | -1.0 | | | | | | | | | Orange flavanones | | Show Entry |
| Naringenin-glucuronide | Naringenin-glucuronide | PHUB002118 | 2176 | 448.100561482 | C21H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | | | | | | | | | | | | | Orange flavanones / Naringenin | | Show Entry |
| Hesperetin-3´,5-diglucuronide | Not Available | PHUB002119 | 2177 | 638.148299506 | C28H30O17 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | YYGJMAZBWYEMIC-IKBMIOPTSA-N | | | 638.531 | 2.71e+00 g/l | -0.01 | -2.37 | InChI=1S/C28H30O17/c1-8-2-3-9(4-12(8)42-27-21(35)17(31)19(33)23(44-27)25(37)38)13-7-11(30)16-14(41-13)5-10(29)6-15(16)43-28-22(36)18(32)20(34)24(45-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)/t13?,17-,18-,19-,20-,21+,22+,23-,24-,27?,28?/m0/s1 | CC1=CC=C(C=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1CC(=O)C2=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O)C=C2O1 | | | | Orange flavanones | | Show Entry |
| 6-Hydroxydaidzein | 6,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one | PHUB002120 | 2178 | 270.052823422 | C15H10O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | GYLUFQJZYAJQDI-UHFFFAOYSA-N | 17817-31-1 | 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | 270.24 | 1.14e-01 g/l | 3.08 | -3.37 | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H | OC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O | -5.322125573061659 | 6.582051557346977 | | Daidzein / Daidzin | | Show Entry |
| 8-Hydroxydaidzein | 7,8-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one | PHUB002121 | 2179 | 270.052823422 | C15H10O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | BMZFZTMWBCFKSS-UHFFFAOYSA-N | 75187-63-2 | 7,8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | 270.24 | 1.29e-01 g/l | 3.09 | -3.32 | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H | OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O | -5.390418760554791 | 6.7007541937492885 | | Daidzein / Daidzin | | Show Entry |
| 3'-Hydroxydaidzein | 3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one | PHUB002122 | 2180 | 270.052823422 | C15H10O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | DDKGKOOLFLYZDL-UHFFFAOYSA-N | | 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one | 270.24 | 1.06e-01 g/l | 3.05 | -3.41 | InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H | OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1 | -5.33620244110205 | 6.4751111499991385 | | Daidzein / Daidzin | | Show Entry |
| Genistein 4',7-diglucuronide | (2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | PHUB002125 | 2183 | 622.116999377 | C27H26O17 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | DFJSPRNCKDBZIJ-MWBUVXCNSA-N | | | 622.488 | 1.83e+00 g/l | 0.20 | -2.53 | InChI=1S/C27H26O17/c28-12-5-10(42-27-21(35)17(31)19(33)23(44-27)25(38)39)6-13-14(12)15(29)11(7-40-13)8-1-3-9(4-2-8)41-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=C(C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)C2=O)O[C@@H]([C@H]1O)C(O)=O | | | | Genistin / Genistein | | Show Entry |
| Genistein-7-O-glucuronide-4'-sulfate | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid | PHUB002126 | 2184 | 525.034449981 | C21H17O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | KYWPDPYIBFQJOX-ZFORQUDYSA-M | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate | 525.41 | 3.15e+00 g/l | 0.41 | -2.24 | InChI=1S/C21H18O14S/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/p-1/t16-,17-,18+,19-,21+/m0/s1 | [H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.686826778068561 | -2.4968952797733346 | | Genistin / Genistein | | Show Entry |
| Genistein 4'-O-glucuronide | (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | PHUB002127 | 2185 | 446.0849114 | C21H18O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | NHEBJNCJBWUPCK-ZFORQUDYSA-N | | (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 446.364 | 1.05e+00 g/l | 0.99 | -2.63 | InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=C(C(O)=CC(O)=C3)C2=O)O[C@@H]([C@H]1O)C(O)=O | -3.686826761383337 | 3.1858610011957627 | | Genistin / Genistein | | Show Entry |
| Genistein 7-O-sulfate | [5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl] hydrogen sulfate | PHUB002128 | 2186 | 350.009638456 | C15H10O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | DKEIWIJUHWVGRC-UHFFFAOYSA-N | | [5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid | 350.3 | 2.35e-01 g/l | 0.86 | -3.17 | InChI=1S/C15H10O8S/c16-9-3-1-8(2-4-9)11-7-22-13-6-10(23-24(19,20)21)5-12(17)14(13)15(11)18/h1-7,16-17H,(H,19,20,21) | OC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O | -5.3496237239795175 | -2.6099024743448487 | | Genistin / Genistein | | Show Entry |
| Genistein 4'-O-sulfate | [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] hydrogen sulfate | PHUB002129 | 2187 | 350.009638456 | C15H10O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | KIWWRRLFZKBEAL-UHFFFAOYSA-N | | [4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid | 350.3 | 2.37e-01 g/l | 0.79 | -3.17 | InChI=1S/C15H10O8S/c16-9-5-12(17)14-13(6-9)22-7-11(15(14)18)8-1-3-10(4-2-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21) | OC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(OS(O)(=O)=O)C=C1 | -5.346569681969931 | -2.495074982679752 | | Genistin / Genistein | | Show Entry |
| Daidzein-4',7-diglucuronide | (2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | PHUB002130 | 2188 | 606.122084757 | C27H26O16 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | NSJKNMPSMHSBQD-MWBUVXCNSA-N | | | 606.489 | 1.07e+00 g/l | 0.21 | -2.75 | InChI=1S/C27H26O16/c28-15-12-6-5-11(41-27-21(34)17(30)19(32)23(43-27)25(37)38)7-14(12)39-8-13(15)9-1-3-10(4-2-9)40-26-20(33)16(29)18(31)22(42-26)24(35)36/h1-8,16-23,26-27,29-34H,(H,35,36)(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1 | [H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | | | | Daidzein | | Show Entry |
| Daidzein-7-glucuronide-4'-sulfate | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid | PHUB002131 | 2189 | 510.046811814 | C21H18O13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | GFHHFNZYJNKWPT-ZFORQUDYSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid | 510.42 | 2.65e+00 g/l | 0.63 | -2.29 | InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1 | [H][C@@]1(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(OS(O)(=O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.686826769727992 | -2.424108729952533 | | Daidzein | | Show Entry |
| Daidzein 4'-O-sulfate | [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] hydrogen sulfate | PHUB002132 | 2190 | 334.014723836 | C15H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | CQRHJEVIKOKQMO-UHFFFAOYSA-N | | [4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid | 334.3 | 1.87e-01 g/l | 0.63 | -3.25 | InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20) | OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1 | -5.336944574786274 | -2.4228834960275414 | | Daidzein | | Show Entry |
| 5-nonadecylresorcinol sulfate | Not Available | PHUB002134 | 2192 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 5-Nonadecylresorcinol | | Show Entry |
| 5-Heneicosylresorcinol glucuronide | Not Available | PHUB002135 | 2193 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 5-Heneicosylresorcinol / 5-Heneicosenylresorcinol | | Show Entry |
| 5-n-(16-Heneicosenyl)-resorcinol glucuronide | Not Available | PHUB002136 | 2194 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | 5-(16-Heneicosenyl)-1,3-benzenediol glucuronide; Alkenylresorcinol 21:1-Gln; Heneicosenyl-benzenediol glucuronide | | | | | | | | | | | | | | 5-Heneicosenylresorcinol | | Show Entry |
| 5-heneicosenylresorcinol sulfate | Not Available | PHUB002137 | 2195 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 5-Heneicosenylresorcinol | | Show Entry |
| 3'-Methoxyphenylacetic acid | 3'-Methoxyphenylacetic acid | PHUB002138 | 2196 | 166.062994182 | C9H10O3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | 3-methoxyphenylacetic acid; 3-methoxyphenylethanoic acid | | LEGPZHPSIPPYIO-UHFFFAOYSA-N | 1798-09-0 | 2-(3-methoxyphenyl)acetic acid | 166.176 | 1.67e+00 g/l | 1.71 | -2.00 | InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | COC1=CC=CC(CC(O)=O)=C1 | -4.826163508284621 | 4.11643275400136 | | | | Show Entry |
| 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid | Not Available | PHUB002140 | 2198 | 196.073558866 | C10H12O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | 3-(3 '-Hydroxy-4'-methoxyphenyl)propionic acid | | ZVIJTQFTLXXGJA-UHFFFAOYSA-N | | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid | 196.202 | 1.33e+00 g/l | 1.04 | -2.17 | InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) | COC1=C(O)C=C(CCC(O)=O)C=C1 | -4.890869696049996 | 3.952397858159392 | | Orange flavanones | | Show Entry |
| Hesperetin-7-sulfate | Not Available | PHUB002141 | 2199 | 382.035853205 | C16H14O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | Hesperetin 7-O-sulfate; Hesperetin-7-O-sulfate | | SKHOIXCPISQFMS-UHFFFAOYSA-N | | | 382.34 | | | | InChI=1S/C16H14O9S/c1-23-13-3-2-8(4-10(13)17)14-7-12(19)16-11(18)5-9(6-15(16)24-14)25-26(20,21)22/h2-6,14,17-18H,7H2,1H3,(H,20,21,22) | COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(OS(O)(=O)=O)C=C2O | | | | Orange flavanones | | Show Entry |
| Naringenin-5-glucuronide | Not Available | PHUB002142 | 2200 | 448.100561464 | C21H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | Naringenin 5-O-glucuronide; Naringenin-5-O-glucuronide | | ZTQGTBHHQGGBSV-UVEPFSSFSA-N | | 3,4,5-trihydroxy-6-{[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid | 448.38 | 2.00e+00 g/l | 0.57 | -2.35 | InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,12,16-19,21-23,25-27H,7H2,(H,28,29)/t12-,16?,17?,18?,19?,21?/m0/s1 | OC1C(O)C(OC2=CC(O)=CC3=C2C(=O)C[C@H](O3)C2=CC=C(O)C=C2)OC(C1O)C(O)=O | -3.686827060576842 | 2.769260548372785 | | Naringin | | Show Entry |
| Naringenin-7- sulfate | Not Available | PHUB002143 | 2201 | 352.02528852 | C15H12O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | Naringenin 7-O-sulfate; Naringenin-7-O-sulfate | | LCXKYLMSILXZFG-UHFFFAOYSA-N | | [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid | 352.31 | 4.88e-01 g/l | 0.42 | -2.86 | InChI=1S/C15H12O8S/c16-9-3-1-8(2-4-9)13-7-12(18)15-11(17)5-10(6-14(15)22-13)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21) | OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1 | -4.955325823130645 | -2.4143523282251045 | | Orange flavanones / Naringin | | Show Entry |
| Naringenin-4'-sulfate | Not Available | PHUB002144 | 2202 | 352.02528852 | C15H12O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | Naringenin 4'-O-sulfate; Naringenin-4'-O-sulfate | | LQAWJBRSYCPTLK-UHFFFAOYSA-N | | [4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid | 352.31 | 4.36e-01 g/l | 0.39 | -2.91 | InChI=1S/C15H12O8S/c16-9-5-11(17)15-12(18)7-13(22-14(15)6-9)8-1-3-10(4-2-8)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21) | OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(OS(O)(=O)=O)C=C1 | -4.951979767859974 | -2.3493266753994395 | | Orange flavanones / Naringin | | Show Entry |
| 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-methoxy | 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-methoxy | PHUB002145 | 2203 | 222.089208931 | C12H14O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | GCIFEQYZDROELP-SECBINFHSA-N | | | 222.24 | | | | InChI=1S/C12H14O4/c1-15-11-7-8(2-4-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3/t9-/m1/s1 | COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1O | -4.889146538856179 | 9.943931319237853 | | Green tea Flavan-3-ols | | Show Entry |
| 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide | 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide | PHUB002146 | 2204 | 384.105646844 | C17H20O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | UVGDTVGPBRLMQY-ZGMZSDQWNA-N | | | 384.337 | | | | InChI=1/C17H20O10/c18-9-3-1-7(5-8-2-4-11(19)25-8)6-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8-,12+,13+,14-,15+,17-/s2 | O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC=C2O)O[C@@H]([C@H]1O)C(O)=O | | | | Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / Almond Flavan-3-ols / (-)-Epicatechin / Apple Flavan-3-ols | | Show Entry |
| (−)-Epicatechin-7-sulfate | (−)-Epicatechin-7-sulfate | PHUB002147 | 2205 | 370.035853205 | C15H14O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | RTMISWLJQDWIPT-DDOUFSBJNA-N | | | 370.33 | | | | InChI=1/C15H14O9S/c16-10-2-1-7(3-12(10)18)15-13(19)6-9-11(17)4-8(5-14(9)23-15)24-25(20,21)22/h1-5,13,15-19H,6H2,(H,20,21,22)/t13-,15-/s2 | O[C@@H]1CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1 | | | | (-)-Epicatechin | | Show Entry |
| 3-Methoxy-4,5-dihydroxybenzoic acid | Not Available | PHUB002149 | 2207 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | | | Show Entry |
| (−)-Epicatechin-sulfate | (−)-Epicatechin-sulfate | PHUB002150 | 2208 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Cocoa Flavan-3-ols | | Show Entry |
| (+)-Catechin-sulfate | Not Available | PHUB002151 | 2209 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | | | Show Entry |
| (+)-Catechin-glucuronide | Not Available | PHUB002152 | 2210 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | | | Show Entry |
| Methoxy-(−)-epicatechin-glucuronide | Methoxy-(−)-epicatechin-glucuronide | PHUB002153 | 2211 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| Methoxy-(+)-catechin-sulfate | Not Available | PHUB002154 | 2212 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | | | Show Entry |
| Methoxy-(+)-catechin-glucuronide | Not Available | PHUB002155 | 2213 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide | 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide | PHUB002156 | 2214 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| Dihydroxyphenylacetic acid-sulfate | Dihydroxyphenylacetic acid-sulfate | PHUB002157 | 2215 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | | | | | | | | | | | | | (-)-Epicatechin | | Show Entry |
| Methoxy-(epi)gallocatechin-glucuronide | Methoxy-(epi)gallocatechin-glucuronide | PHUB002158 | 2216 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-glucuronide | 5-(Phenyl)-γ-valerolactone-glucuronide | PHUB002159 | 2217 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Apple Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(Hydroxyphenyl)-γ-valerolactone-glucuronide | 5-(Hydroxyphenyl)-γ-valerolactone-glucuronide | PHUB002160 | 2218 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Black tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate | 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate | PHUB002161 | 2219 | 367.987188934 | C11H12O10S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | XHSDDTKDIXAVKG-MRVPVSSYSA-N | | | 368.33 | | | | InChI=1S/C11H12O10S2/c12-11-2-1-8(19-11)3-7-4-9(20-22(13,14)15)6-10(5-7)21-23(16,17)18/h4-6,8H,1-3H2,(H,13,14,15)(H,16,17,18)/t8-/m1/s1 | OS(=O)(=O)OC1=CC(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1 | -7.043298212418631 | -2.7432541625911764 | | Green tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-4',5'-disulfate | 5-(Phenyl)-γ-valerolactone-4',5'-disulfate | PHUB002162 | 2220 | 367.987188934 | C11H12O10S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | HVCPXZLINMFQBT-MRVPVSSYSA-N | | | 368.33 | | | | InChI=1S/C11H12O10S2/c12-11-4-2-8(19-11)5-7-1-3-9(20-22(13,14)15)10(6-7)21-23(16,17)18/h1,3,6,8H,2,4-5H2,(H,13,14,15)(H,16,17,18)/t8-/m1/s1 | OS(=O)(=O)OC1=C(OS(O)(=O)=O)C=C(C[C@H]2CCC(=O)O2)C=C1 | | | | Green tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide | 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide | PHUB002163 | 2221 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Apple Flavan-3-ols / Green tea Flavan-3-ols / Cranberry Flavan-3-ols / Cocoa Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| Methoxy-(epi)catechin-sulfate | Methoxy-(epi)catechin-sulfate | PHUB002164 | 2222 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Black tea Flavan-3-ols / Almond Flavan-3-ols / Red Wine Flavan-3-ols / (+)-Catechin / (-)-Epicatechin | | Show Entry |
| (−)-Epigallocatechin-glucuronide | (−)-Epigallocatechin-glucuronide | PHUB002165 | 2223 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| (−)-Epigallocatechin-sulfate | (−)-Epigallocatechin-sulfate | PHUB002166 | 2224 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| Methoxy-(−)-epigallocatechin-glucuronide | Methoxy-(−)-epigallocatechin-glucuronide | PHUB002167 | 2225 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| Methoxy-(−)-epigallocatechin-sulfate | Methoxy-(−)-epigallocatechin-sulfate | PHUB002168 | 2226 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| Dihydroxybenzoic acid-glucuronide | Not Available | PHUB002169 | 2227 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | 3,5-Dihydroxybenzoic acid | | Show Entry |
| Methoxy-hydroxybenzoic acid-glucuronide | Not Available | PHUB002170 | 2228 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | | | Show Entry |
| Methoxy-hydroxybenzoic acid-sulfate | Not Available | PHUB002171 | 2229 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | | | Show Entry |
| 3-Hydroxybenzoic acid-sulfate | Not Available | PHUB002172 | 2230 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | | | Show Entry |
| Benzoic acid-sulfate | Benzoic acid-sulfate | PHUB002173 | 2231 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| 3,5-Dimethoxy-hydroxybenzoic acid-4-sulfate | 3,5-Dimethoxy-hydroxybenzoic acid-4-sulfate | PHUB002174 | 2232 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| Hippuric acid-sulfate | Hippuric acid-sulfate | PHUB002175 | 2233 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| 5-(Dihydroxyphenyl)-γ-valerolactone-glucuronide | 5-(Dihydroxyphenyl)-γ-valerolactone-glucuronide | PHUB002176 | 2234 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(Dihydroxyphenyl)-γ-valerolactone-sulfate | 5-(Dihydroxyphenyl)-γ-valerolactone-sulfate | PHUB002177 | 2235 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-sulfate | 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-sulfate | PHUB002178 | 2236 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Black tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(Hydroxyphenyl)-γ-valerolactone-sulfate | 5-(Hydroxyphenyl)-γ-valerolactone-sulfate | PHUB002179 | 2237 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Cocoa Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-methoxy-sulfate | 5-(Phenyl)-γ-valerolactone-methoxy-sulfate | PHUB002180 | 2238 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Green tea Flavan-3-ols / Cocoa Flavan-3-ols / Black tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| Methoxy-(−)-epigallocatechin-sulfate-glucuronide | Methoxy-(−)-epigallocatechin-sulfate-glucuronide | PHUB002181 | 2239 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-4′-sulfate | 5-(Phenyl)-γ-valerolactone-4′-sulfate | PHUB002182 | 2240 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Cranberry Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-3′-glucuronide | 5-(Phenyl)-γ-valerolactone-3′-glucuronide | PHUB002183 | 2241 | 368.110732224 | C17H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | DPSUQBKEHXAIDY-KMENYQFWSA-N | | | 368.338 | | | | InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10-,12+,13+,14-,15?,17-/m1/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC=C2)OC([C@H]1O)C(O)=O | | | | Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate | 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate | PHUB002185 | 2243 | 288.0303739 | C11H12O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | CVGUPVHDNVLHLW-SECBINFHSA-N | | | 288.27 | | | | InChI=1S/C11H12O7S/c12-8-3-7(4-9-1-2-11(13)17-9)5-10(6-8)18-19(14,15)16/h3,5-6,9,12H,1-2,4H2,(H,14,15,16)/t9-/m1/s1 | OC1=CC(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1 | | | | Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide | 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide | PHUB002186 | 2244 | 384.105646844 | C17H20O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | RUSMDDXSDLDLKU-QCUPUCICSA-N | | | 384.337 | | | | InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9-,12+,13+,14-,15?,17-/m1/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC(O)=C2)OC([C@H]1O)C(O)=O | | | | Green tea Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate | 5-(Phenyl)-γ-valerolactone-4'-methoxy-3'-sulfate | PHUB002187 | 2245 | 302.046023965 | C12H14O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | UUTUSNHPOCKXMX-IMWMWJONNA-N | | | 302.3 | | | | InChI=1/C12H14O7S/c1-17-10-4-2-8(6-9-3-5-12(13)18-9)7-11(10)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)/t9-/s2 | COC1=C(OS(O)(=O)=O)C=C(C[C@H]2CCC(=O)O2)C=C1 | | | | Apple Flavan-3-ols / Cranberry Flavan-3-ols / Almond Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| (Epi)catechin-sulfate-glucuronide | (Epi)catechin-sulfate-glucuronide | PHUB002188 | 2246 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols | | Show Entry |
| (−)-Gallocatechin | (−)-Gallocatechin | PHUB002189 | 2247 | 306.073952791 | C15H14O7 | Polyphenols | Flavonoids | Flavan-3-ols | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | XMOCLSLCDHWDHP-DOMZBBRYSA-N | | | 306.27 | | | | InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1 | O[C@@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O | | | | (−)-Gallocatechin | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-5′-methoxy-3′-glucuronide | 5-(Phenyl)-γ-valerolactone-5′-methoxy-3′-glucuronide | PHUB002191 | 2249 | 398.121296908 | C18H22O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | CNTRJTTYSVSMJL-CLANQDAESA-N | | | 398.364 | | | | InChI=1S/C18H22O10/c1-25-10-5-8(4-9-2-3-12(19)26-9)6-11(7-10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h5-7,9,13-16,18,20-22H,2-4H2,1H3,(H,23,24)/t9-,13+,14+,15-,16?,18-/m1/s1 | COC1=CC(O[C@@H]2OC([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(C[C@H]2CCC(=O)O2)=C1 | | | | Black tea Flavan-3-ols | | Show Entry |
| Pyrogallol 2-O-glucuronide | Benzene-1,3-diol-2-glucuronide | PHUB002192 | 2250 | 302.063782031 | C12H14O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | Benzene-1,3-diol-2-glucuronide; Pyrogallol 2-glucuronide | | SOHXEAWMMVSJFL-COGRHJPHSA-N | | | 302.235 | | | | InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1 | [H][C@@]1(OC2=C(O)C=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | | | | Black tea Flavan-3-ols | | Show Entry |
| 1-methoxy-benzene-2-sulfate | 1-methoxy-benzene-2-sulfate | PHUB002193 | 2251 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| 2-methoxy-benzene-1-sulfate | 2-methoxy-benzene-1-sulfate | PHUB002194 | 2252 | 204.009244532 | C7H8O5S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | AQTYXAPIHMXAAV-UHFFFAOYSA-N | | (2-methoxyphenyl)oxidanesulfonic acid | 204.2 | | | | InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10) | COC1=C(OS(O)(=O)=O)C=CC=C1 | -4.9176657354695115 | -2.2794163475347817 | | Black tea Flavan-3-ols | | Show Entry |
| catechol-2-glucuronide | 2-hydroxybenzene-1-glucuronide | PHUB002195 | 2253 | 286.068867411 | C12H14O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | 2-Hydroxybenzene glucuronide; Hydroxy-benzene-glucuronide | | ICPYZFZFSLTYID-GOVZDWNOSA-N | | (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid | 286.236 | | | | InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1 | [H][C@@]1(OC2=C(O)C=CC=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.6868279752692064 | 3.1547302284280687 | | Black tea Flavan-3-ols / Coffee Chlorogenic acids | | Show Entry |
| Hydroxy-benzene-sulfate | Hydroxy-benzene-sulfate | PHUB002196 | 2254 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| 5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone 3′-glucuronide | 5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone-3′-glucuronide | PHUB002197 | 2255 | 400.100561464 | C17H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | VQHXMQYHVVQQFP-MODNWENKSA-N | | | 400.336 | | | | InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(19)26-7)5-9(11(8)20)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h4-5,7,12-15,17-18,20-23H,1-3H2,(H,24,25)/t7-,12+,13+,14-,15?,17-/m1/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC(O)=C2O)OC([C@H]1O)C(O)=O | | | | Black tea Flavan-3-ols | | Show Entry |
| 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone 4′-glucuronide | 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone 4′-glucuronide | PHUB002198 | 2256 | 400.100561464 | C17H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | ATYNVCXMADLPJQ-OEDKHLDMSA-N | | | 400.336 | | | | InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(20)26-7)5-9(19)14(8)27-17-13(23)11(21)12(22)15(28-17)16(24)25/h4-5,7,11-13,15,17-19,21-23H,1-3H2,(H,24,25)/t7-,11+,12+,13-,15+,17-/m1/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=C(C[C@H]3CCC(=O)O3)C=C2O)O[C@@H]([C@H]1O)C(O)=O | | | | Black tea Flavan-3-ols | | Show Entry |
| 5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone 3′-sulfate | 5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone 3′-sulfate | PHUB002199 | 2257 | 304.02528852 | C11H12O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | OMISYDASOKPVDK-SSDOTTSWSA-N | | | 304.27 | | | | InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(13)18-7)5-9(11(8)14)19-20(15,16)17/h4-5,7,12,14H,1-3H2,(H,15,16,17)/t7-/m1/s1 | OC1=C(O)C(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1 | | | | Black tea Flavan-3-ols | | Show Entry |
| 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-glucuronide | 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-glucuronide | PHUB002200 | 2258 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| 5-(Hydroxyphenyl)-γ-valerolactone-sulfate-glucuronide | 5-(Hydroxyphenyl)-γ-valerolactone-sulfate-glucuronide | PHUB002201 | 2259 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| Methoxy-(Epi)gallocatechin-sulfate | Methoxy-(epi)gallocatechin-sulfate | PHUB002203 | 2261 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Grape Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| Dimethoxy-(epi)gallocatechin-sulfate | Dimethoxy-(epi)gallocatechin-sulfate | PHUB002204 | 2262 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| Methoxy-(epi)catechin-glucuronide | Methoxy-(epi)catechin-glucuronide | PHUB002206 | 2264 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Hazelnut Flavan-3-ols / Grape Flavan-3-ols / Almond Flavan-3-ols / Red Grape pomace Flavan-3-ols / Red Wine Flavan-3-ols / (+)-Catechin / (-)-Epicatechin | | Show Entry |
| (+)-Epicatechin | (+)-Epicatechin | PHUB002207 | 2265 | 290.079038171 | C15H14O6 | Polyphenols | Flavonoids | Flavan-3-ols | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | PFTAWBLQPZVEMU-ZFWWWQNUSA-N | | (2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 290.271 | 6.45e-01 g/l | 1.02 | -2.65 | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1 | O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC=C(O)C(O)=C1 | -3.2897193322428566 | 9.004573813837975 | | (+)-epicatechin-3′-glucuronide / (+)-epicatechin-5-sulfate / (+)-epicatechin-3′-sulfate / (+)-Epicatechin-glucuronide / Methoxy-(+)-epicatechin-sulfate / (+)-Epicatechin-sulfate / (+)-Epicatechin / 3'-Methoxy-(+)-catechin | | Show Entry |
| (+)-Epicatechin-glucuronide | (+)-Epicatechin-glucuronide | PHUB002208 | 2266 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | (+)-Epicatechin | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-3′-methoxy-4′-glucuronide | 5-(Phenyl)-γ-valerolactone-3′-methoxy-4′-glucuronide | PHUB002212 | 2270 | 398.121296908 | C18H22O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | NGMVEYPQYAIGEI-XLDSZWISSA-N | | | 398.364 | | | | InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9-,13+,14+,15-,16+,18-/m1/s1 | COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O | | | | Almond Flavan-3-ols | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-glucuronide | 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-glucuronide | PHUB002213 | 2271 | 398.121296908 | C18H22O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | VZGJAVFCUBLIJF-CLANQDAESA-N | | | 398.364 | | | | InChI=1S/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9-,13+,14+,15-,16?,18-/m1/s1 | COC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O[C@@H]1OC([C@@H](O)[C@H](O)[C@H]1O)C(O)=O | | | | Almond Flavan-3-ols | | Show Entry |
| 3'-Methoxy-(+)-catechin | 3'-Methoxy-(+)-catechin | PHUB002215 | 2273 | 304.094688235 | C16H16O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | NJHJXXLBWQXMRO-XJKSGUPXSA-N | | | 304.298 | | | | InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1 | COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2 | -3.2899991857638278 | 9.307243628972145 | | (+)-Catechin / (+)-Epicatechin | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate | 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate | PHUB002216 | 2274 | 302.046023965 | C12H14O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | FYRRHCSCZYSADR-SECBINFHSA-N | | (2-methoxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid | 302.3 | | | | InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)/t9-/m1/s1 | COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1OS(O)(=O)=O | -4.915055610837539 | -2.0779261468112624 | | Apple Flavan-3-ols / Cranberry Flavan-3-ols / Almond Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate | 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate | PHUB002218 | 2276 | 304.02528852 | C11H12O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | NPIMUIQBYBJSBB-SSDOTTSWSA-N | | (2,6-dihydroxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid | 304.27 | | | | InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17)/t7-/m1/s1 | OC1=CC(C[C@H]2CCC(=O)O2)=CC(O)=C1OS(O)(=O)=O | -4.1240228830472905 | -2.30219775569222 | | Black tea Flavan-3-ols | | Show Entry |
| 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate | 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate | PHUB002220 | 2278 | 290.046023965 | C11H14O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | DMBFBGLRQKIWGT-UHFFFAOYNA-N | | | 290.29 | | | | InChI=1/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17) | OC(CCC(O)=O)CC1=CC=CC(OS(O)(=O)=O)=C1 | | | | Black tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 4-Hydroxy-5-(phenyl)valeric acid-4'-sulfate | 4-Hydroxy-5-(phenyl)valeric acid-4'-sulfate | PHUB002221 | 2279 | 290.046023965 | C11H14O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | GIYMZAJHBZLOGR-SECBINFHSA-N | | | 290.29 | | | | InChI=1S/C11H14O7S/c12-9(3-6-11(13)14)7-8-1-4-10(5-2-8)18-19(15,16)17/h1-2,4-5,9,12H,3,6-7H2,(H,13,14)(H,15,16,17)/t9-/m1/s1 | O[C@H](CCC(O)=O)CC1=CC=C(OS(O)(=O)=O)C=C1 | -2.7476334801376208 | -1.9624456375449064 | | Black tea Flavan-3-ols | | Show Entry |
| 5-(4'-Hydroxyphenyl)valeric acid-3'-glucuronide | 5-(4'-Hydroxyphenyl)valeric acid-3'-glucuronide | PHUB002222 | 2280 | 386.121296908 | C17H22O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | PFXCVFMGZFVRNQ-KSXIZUIISA-N | | | 386.353 | | | | InChI=1S/C17H22O10/c18-9-6-5-8(3-1-2-4-11(19)20)7-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13-,14+,15-,17+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC(CCCCC(O)=O)=CC=C2O)O[C@@H]([C@H]1O)C(O)=O | | | | Black tea Flavan-3-ols | | Show Entry |
| 5-(3'-Hydroxyphenyl)valeric acid-4'-glucuronide | 5-(3'-Hydroxyphenyl)valeric acid-4'-glucuronide | PHUB002223 | 2281 | 386.121296908 | C17H22O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | UGIYSEJJABCPSW-KSXIZUIISA-N | | | 386.353 | | | | InChI=1S/C17H22O10/c18-9-7-8(3-1-2-4-11(19)20)5-6-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13-,14+,15-,17+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CCCCC(O)=O)C=C2O)O[C@@H]([C@H]1O)C(O)=O | | | | Black tea Flavan-3-ols | | Show Entry |
| 4-Hydroxy-5-(hydroxyphenyl)valeric acid-sulfate | 4-Hydroxy-5-(hydroxyphenyl)valeric acid-sulfate | PHUB002224 | 2282 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| 5-(Phenyl)valeric acid-sulfate | 5-(Phenyl)valeric acid-sulfate | PHUB002225 | 2283 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| 5-(Phenyl)valeric acid-glucuronide | 5-(Phenyl)valeric acid-glucuronide | PHUB002226 | 2284 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| 3-(Phenyl)propionic acid-4′-sulfate | 3-(phenyl)propanoic acid-4′-sulfate | PHUB002227 | 2285 | 246.019809216 | C9H10O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | YKAVCSNFDHAGEG-UHFFFAOYSA-N | | | 246.23 | 1.07e+00 g/l | -0.67 | -2.36 | InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14) | OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1 | | | | Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| 3′-Methoxyphenylacetic acid-4′-sulfate | 3′-Methoxyphenylacetic acid-4′-sulfate | PHUB002228 | 2286 | 262.014723836 | C9H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | Homovanillic acid sulfate | | IACOAKYXFIWAQN-UHFFFAOYSA-N | | 2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid | 262.23 | 1.34e+00 g/l | -0.75 | -2.29 | InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) | COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O | -4.919168737537945 | -2.2466080831481268 | | Orange flavanones / Black tea Flavan-3-ols | | Show Entry |
| 4′-Methoxyphenylacetic acid-3′-sulfate | 4′-Methoxyphenylacetic acid-3′-sulfate | PHUB002229 | 2287 | 262.014723836 | C9H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | COVLBNYCVONHJL-UHFFFAOYSA-N | | 2-[4-methoxy-3-(sulfooxy)phenyl]acetic acid | 262.23 | 1.42e+00 g/l | -0.74 | -2.27 | InChI=1S/C9H10O7S/c1-15-7-3-2-6(5-9(10)11)4-8(7)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) | COC1=CC=C(CC(O)=O)C=C1OS(O)(=O)=O | -4.917611822110797 | -2.246507433531166 | | Orange flavanones / Black tea Flavan-3-ols / Tyrosol | | Show Entry |
| Methoxyphenylacetic acid-glucuronide | Methoxyphenylacetic acid-glucuronide | PHUB002230 | 2288 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| Benzoic acid-3-sulfate | Benzoic acid-3-sulfate | PHUB002231 | 2289 | 217.988509087 | C7H6O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | MZYPOJMKJHCOQG-UHFFFAOYSA-N | | | 218.18 | | | | InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) | OC(=O)C1=CC(OS(O)(=O)=O)=CC=C1 | | | | Orange flavanones / Green tea Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| 3'-Methoxy-(−)-epicatechin-glucuronide | 3'-Methoxy-(−)-epicatechin-glucuronide | PHUB002232 | 2290 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | (-)-Epicatechin | | Show Entry |
| 4'-Methoxy-(−)-epicatechin-glucuronide | Not Available | PHUB002233 | 2291 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | | | Show Entry |
| 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide | 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide | PHUB002234 | 2292 | 384.105646844 | C17H20O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | OTBJYBQGMPICIK-UYQMYPNPSA-N | | | 384.337 | | | | InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8-,12+,13+,14-,15+,17-/m1/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C[C@H]3CCC(=O)O3)C=C2O)O[C@@H]([C@H]1O)C(O)=O | | | | Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / Almond Flavan-3-ols / (-)-Epicatechin / Apple Flavan-3-ols | | Show Entry |
| 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone | 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone | PHUB002235 | 2293 | 208.073558866 | C11H12O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | WAKFBGOXOFLZLZ-SNVBAGLBSA-N | | | 208.213 | | | | InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2/t10-/m1/s1 | OC1=CC(C[C@H]2CCC(=O)O2)=CC(O)=C1 | -5.671178184662789 | 9.18696934572943 | | Red Grape pomace Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| Methoxy-(−)-epicatechin-sulfate | Methoxy-(−)-epicatechin-sulfate | PHUB002236 | 2294 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | (-)-Epicatechin / Green tea Flavan-3-ols | | Show Entry |
| 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide | 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-3'-glucuronide | PHUB002238 | 2296 | 402.116211528 | C17H22O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | BKJQCPDRWDNBIN-NMKWKLTFNA-N | | | 402.352 | | | | InChI=1/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-9(19)10(6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)/t8-,12?,13?,14?,15?,17?/s2 | O[C@H](CCC(O)=O)CC1=CC=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1 | | | | Apple Flavan-3-ols / Cocoa Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| (Epi)catechin-disulfate | (Epi)catechin-disulfate | PHUB002239 | 2297 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Hazelnut Flavan-3-ols / Apple Flavan-3-ols | | Show Entry |
| Methoxy-(epi)gallocatechin-sulfate-glucuronide | Methoxy-(epi)gallocatechin-sulfate-glucuronide | PHUB002241 | 2299 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| 5-(Phenyl)-valeric acid-sulfate-glucuronide | 5-(Phenyl)-valeric acid-sulfate-glucuronide | PHUB002242 | 2300 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Red Grape pomace Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 4-Hydroxy-5-(phenyl)-valeric acid-methoxy-sulfate | Not Available | PHUB002243 | 2301 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | | | Show Entry |
| Procyanidin B-type sulfate | Procyanidin B-type sulfate | PHUB002245 | 2303 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Hazelnut Flavan-3-ols | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-4'-glucuronide | 5-(Phenyl)-γ-valerolactone-4′-glucuronide | PHUB002247 | 2305 | 368.110732224 | C17H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | FTDMUGVYLIJMHW-BOHPSUBWSA-N | | | 368.338 | | | | InChI=1S/C17H20O9/c18-11-6-5-10(24-11)7-8-1-3-9(4-2-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-4,10,12-15,17,19-21H,5-7H2,(H,22,23)/t10-,12+,13+,14-,15+,17-/m1/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C[C@H]3CCC(=O)O3)C=C2)O[C@@H]([C@H]1O)C(O)=O | -3.6868267613770525 | 3.250457086964041 | | Hazelnut Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| 5-(Hydroxyphenyl)-valeric acid-sulfate | Not Available | PHUB002249 | 2307 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | | | Show Entry |
| 5-(Phenyl)valeric acid-methoxy-sulfate | 5-(Phenyl)valeric acid-methoxy-sulfate | PHUB002251 | 2309 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Hazelnut Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| Methoxy-(epi)catechin-3-O-gallate-sulfate | Methoxy-(epi)catechin-3-O-gallate-sulfate | PHUB002252 | 2310 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| Methoxy-(epi)catechin-3-O-gallate-sulfate-glucuronide | Methoxy-(epi)catechin-3-O-gallate-sulfate-glucuronide | PHUB002253 | 2311 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| (Epi)catechin-3-O-gallate-sulfate-glucuronide | (Epi)catechin-3-O-gallate-sulfate-glucuronide | PHUB002255 | 2313 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| (Epi)gallocatechin-3-O-gallate | (Epi)gallocatechin-3-O-gallate | PHUB002256 | 2314 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| Methoxy-(epi)gallocatechin-3-O-gallate-sulfate | Methoxy-(epi)gallocatechin-3-O-gallate-sulfate | PHUB002257 | 2315 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| 4-Hydroxy-5-(phenyl)valeric acid-methoxy-sulfate | 4-Hydroxy-5-(phenyl)-valeric acid-methoxy-sulfate | PHUB002258 | 2316 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Apple Flavan-3-ols / Black tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| 4-Hydroxy-5-(hydroxyphenyl)valeric acid-glucuronide | 4-Hydroxy-5-(hydroxyphenyl)valeric acid-glucuronide | PHUB002259 | 2317 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| 4-Hydroxy-5-(phenyl)valeric acid-methoxy-glucuronide | 4-Hydroxy-5-(phenyl)valeric acid-methoxy-glucuronide | PHUB002260 | 2318 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| 4-Hydroxy-5-(hydroxyphenyl)valeric acid-methoxy-glucuronide | 4-Hydroxy-5-(hydroxyphenyl)valeric acid-methoxy-glucuronide | PHUB002261 | 2319 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| 5-(Phenyl)valeric acid-3′-glucuronide | 5-(Phenyl)valeric acid-3′-glucuronide | PHUB002262 | 2320 | 370.126382288 | C17H22O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | QIDJFDSJLFBCAV-KSXIZUIISA-N | | | 370.354 | | | | InChI=1S/C17H22O9/c18-11(19)7-2-1-4-9-5-3-6-10(8-9)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h3,5-6,8,12-15,17,20-22H,1-2,4,7H2,(H,18,19)(H,23,24)/t12-,13-,14+,15-,17+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC(CCCCC(O)=O)=CC=C2)O[C@@H]([C@H]1O)C(O)=O | | | | Hazelnut Flavan-3-ols | | Show Entry |
| 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate | 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate | PHUB002263 | 2321 | 290.046023965 | C11H14O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | OUPGXCOAIUBOQD-UHFFFAOYSA-N | | | 290.29 | | | | InChI=1S/C11H14O7S/c12-9-6-5-8(3-1-2-4-11(13)14)7-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) | OC(=O)CCCCC1=CC=C(O)C(OS(O)(=O)=O)=C1 | -4.372762430300872 | -1.9313152492449952 | | Hazelnut Flavan-3-ols | | Show Entry |
| 5-(Phenyl)valeric acid-3′-sulfate | 5-(Phenyl)valeric acid-3′-sulfate | PHUB002264 | 2322 | 274.051109345 | C11H14O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | WZBQIUSHSKDLFF-UHFFFAOYSA-N | | | 274.29 | | | | InChI=1S/C11H14O6S/c12-11(13)7-2-1-4-9-5-3-6-10(8-9)17-18(14,15)16/h3,5-6,8H,1-2,4,7H2,(H,12,13)(H,14,15,16) | OC(=O)CCCCC1=CC=CC(OS(O)(=O)=O)=C1 | | -1.7399968791838336 | | Hazelnut Flavan-3-ols | | Show Entry |
| (Epi)catechin-3-O-gallate | (Epi)catechin-3-O-gallate | PHUB002265 | 2323 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | | | | | | | | | | | | | Black tea Flavan-3-ols | | Show Entry |
| 3′-Methoxy-(−)-epicatechin-5′-glucuronide | 3'-Methoxy-(−)-epicatechin-5′-glucuronide | PHUB002266 | 2324 | 480.126776213 | C22H24O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | WMVRRRYTJXAVND-FDRKUGEKSA-N | | | 480.422 | | | | InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)24)19-12(25)7-10-13(32-19)5-9(23)6-14(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1 | [H][C@@]1(O)CC2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(O)C=C1 | | | | (-)-Epicatechin | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-sulfate | 5-(Phenyl)-γ-valerolactone-sulfate | PHUB002267 | 2325 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols / (-)-Epicatechin | | Show Entry |
| Pyrogallol 2-O-sulfate | Benzene-1,3-diol-2-sulfate | PHUB002268 | 2326 | 205.988509087 | C6H6O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | Benzene-1,3-diol-2-sulfate; Pyrogallol 2-sulfate | | XADBYTWTQXSBAF-UHFFFAOYSA-N | | | 206.17 | | | | InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) | OC1=CC=CC(O)=C1OS(O)(=O)=O | | | | Black tea Flavan-3-ols | | Show Entry |
| 3-Methoxy-trihydroxybenzoic acid | 3-Methoxy-trihydroxybenzoic acid | PHUB002269 | 2327 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols / Black tea Flavan-3-ols | | Show Entry |
| Methoxy-dihydroxybenzoic acid-sulfate | Methoxy-dihydroxybenzoic acid-sulfate | PHUB002270 | 2328 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| Trihydroxybenzoic acid-glucuronide | Trihydroxybenzoic acid-glucuronide | PHUB002271 | 2329 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| Methoxy-dihydroxybenzoic acid-glucuronide | Methoxy-dihydroxybenzoic acid-glucuronide | PHUB002272 | 2330 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | | | | | | | | | | | | | Green tea Flavan-3-ols | | Show Entry |
| Tetrahydrocurcumin | Tetrahydrocurcumin | PHUB002273 | 2331 | 372.157288493 | C21H24O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | PNTMRHGYQCMNCZ-SSZFMOIBSA-N | | | 372.417 | | | | InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-13,22,24-25H,3-4,7-8H2,1-2H3/b16-13- | COC1=C(O)C=CC(CC\C(O)=C\C(=O)CCC2=CC(OC)=C(O)C=C2)=C1 | | | | Curcuminoids | | Show Entry |
| hexahydrocurcumin | Hexahydrocurcumin | PHUB002274 | 2332 | 374.172938557 | C21H26O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | RSAHICAPUYTWHW-UHFFFAOYNA-N | | 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one | 374.433 | 7.70e-03 g/l | 2.87 | -4.69 | InChI=1/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 | COC1=CC(CCC(O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O | -2.76649008280636 | 9.77958922446807 | | Curcuminoids | | Show Entry |
| octahydrocurcumin | Octahydrocurcumin | PHUB002275 | 2333 | 376.188588622 | C21H28O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | OELMAFBLFOKZJD-UHFFFAOYNA-N | | 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol | 376.449 | 1.32e-02 g/l | 2.55 | -4.46 | InChI=1/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3 | COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O | -2.725858104017634 | 9.976033076010715 | | Curcuminoids | | Show Entry |
| hexahydrocurcumin glucuronide | Hexahydrocurcumin glucuronide | PHUB002276 | 2334 | 550.205026535 | C27H34O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | HYPGOIVJCQYOQR-USZYGUOMSA-N | | | 550.557 | | | | InChI=1S/C27H34O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h5-6,9-12,16,22-25,27-28,30-33H,3-4,7-8,13H2,1-2H3,(H,34,35)/t16?,22-,23-,24+,25-,27+/m0/s1 | COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=C1 | | | | Curcumin | | Show Entry |
| Synephrine sulfate | Not Available | PHUB002277 | 2335 | | C9H13NO5S | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Miscellaneous alkaloid metabolites | Oxedrine sulfate; p-Synephrine sulfate; parasympatol sulfate; sympaethamine sulfate; synefrine sulfate | | | | | | | | | | | | | | Synephrine | | Show Entry |
| Lactucin sulfate | Not Available | PHUB002278 | 2336 | | C15H16O8S | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | Lactucin | | Show Entry |
| Lactucin glucuronide | Not Available | PHUB002280 | 2338 | | C21H24O5 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | Lactucin | | Show Entry |
| Dihydrolactucin-sulfate | Not Available | PHUB002281 | 2339 | | C15H18O8S | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | 11β,13-dihydrolactucin | | Show Entry |
| Dihydrolactucin-glucuronide | Not Available | PHUB002282 | 2340 | | C21H26O11 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | 11β,13-dihydrolactucin | | Show Entry |
| Dihydrolactucopicrin-sulfate | Not Available | PHUB002283 | 2341 | | C23H24O10S | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | 11beta,13-dihydrolactucopicrin | | Show Entry |
| Dihydrolactucopicrin-glucuronide | Not Available | PHUB002284 | 2342 | | C29H32O13 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | 11beta,13-dihydrolactucopicrin | | Show Entry |
| 3-(phenyl)propionic acid-3′-sulfate | 3-(phenyl)propanoic acid-3′-sulfate | PHUB002286 | 2344 | 246.019809216 | C9H10O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | IQWLPDPKVFZEOK-UHFFFAOYSA-N | | 3-[3-(sulfooxy)phenyl]propanoic acid | 246.23 | 1.20e+00 g/l | -0.71 | -2.31 | InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14) | OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1 | | -2.074403909033981 | | Orange flavanones / Coffee Chlorogenic acids | | Show Entry |
| hydroxyphenylacetic acid-4′-sulfate | hydroxyphenylacetic acid-4′-sulfate | PHUB002287 | 2345 | 232.004159152 | C8H8O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | BVUMIHICABFWGS-UHFFFAOYSA-N | | sulfo 2-(4-hydroxyphenyl)acetate | 232.21 | 1.81e+00 g/l | -0.60 | -2.11 | InChI=1S/C8H8O6S/c9-7-3-1-6(2-4-7)5-8(10)14-15(11,12)13/h1-4,9H,5H2,(H,11,12,13) | OC1=CC=C(CC(=O)OS(O)(=O)=O)C=C1 | -5.9585573294338 | -2.1135936120969725 | | Orange flavanones | | Show Entry |
| hydroxyphenylacetic acid-3′-sulfate | hydroxyphenylacetic acid-3′-sulfate | PHUB002288 | 2346 | 232.004159152 | C8H8O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | IIODELUADFSHIZ-UHFFFAOYSA-N | | 2-[4-(sulfooxy)phenyl]acetic acid | 232.21 | 2.11e+00 g/l | -0.87 | -2.04 | InChI=1S/C8H8O6S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13) | OC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1 | | -2.20249925048582 | | Orange flavanones | | Show Entry |
| 2-Benzoxazolinone | 3H-1,3-benzoxazol-2-one | PHUB002289 | 2347 | 135.032028405 | C7H5NO2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2-Benzoxazolol; Benzoxazol-2-one; BOA | | ASSKVPFEZFQQNQ-UHFFFAOYSA-N | 59-49-4 | 1,3-benzoxazol-2-ol | 135.122 | 2.09e+01 g/l | 1.96 | -0.81 | InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) | OC1=NC2=CC=CC=C2O1 | -2.246536416534629 | 8.021842367905553 | | | | Show Entry |
| 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one | 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one | PHUB002290 | 2348 | 211.048072394 | C9H9NO5 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | DIMBOA | | GDNZNIJPBQATCZ-UHFFFAOYSA-N | 15893-52-4 | 2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one | 211.173 | 2.46e+01 g/l | 0.13 | -0.93 | InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 | COC1=CC2=C(C=C1)N(O)C(=O)C(O)O2 | -4.649065621954125 | 7.847779965290949 | | 2,4-dihydroxy-7-methoxy-1,4-benzoxazine-3(4H)-one glucoside | | Show Entry |
| 6-Methoxy-2-benzoxazolinone | 6-methoxy-3H-1,3-benzoxazol-2-one | PHUB002291 | 2349 | 165.042593089 | C8H7NO3 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | Coixol; MBOA | | MKMCJLMBVKHUMS-UHFFFAOYSA-N | 532-91-2 | 6-methoxy-1,3-benzoxazol-2-ol | 165.148 | 1.23e+01 g/l | 1.82 | -1.13 | InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10) | COC1=CC2=C(C=C1)N=C(O)O2 | -2.013412426303942 | 8.1354349653664 | | | | Show Entry |
| 2-Hydroxy-1,4-benzoxazin-3-one | 2-hydroxy-4H-1,4-benzoxazin-3-one | PHUB002292 | 2350 | 165.042593089 | C8H7NO3 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one; 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one; HBOA | | VMQBFYRBJKDACN-UHFFFAOYSA-N | 23520-34-5 | 2H-1,4-benzoxazine-2,3-diol | 165.148 | 4.05e+00 g/l | 0.12 | -1.61 | InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) | OC1OC2=CC=CC=C2N=C1O | -2.0417552855996823 | 1.1421157922726255 | | 2-hydroxy-1,4-benzoxazin-3-one glucuronide / 2-hydroxy-1,4-benzoxazin-3-one sulfate | | Show Entry |
| 2,4-Dihydroxy-1,4-benzoxazin-3-one | 2,4-dihydroxy-1,4-benzoxazin-3-one | PHUB002293 | 2351 | 181.037507709 | C8H7NO4 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Hydroxamic acid metabolites | 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one; DIBOA; DIBOA | | COVOPZQGJGUPEY-UHFFFAOYSA-N | 17359-54-5 | 2,4-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one | 181.147 | 1.16e+02 g/l | -0.08 | -0.19 | InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H | OC1OC2=CC=CC=C2N(O)C1=O | -4.9799263703913255 | 7.894716991699707 | | 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one glucoside / 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one glucuronide / 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one sulfate / 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one-hex-hex / 2,4-Dihydroxy-1,4-benzoxazin-3-one | | Show Entry |
| 2-hydroxy-1,4-benzoxazine-3(2H)-one glucoside | 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one | PHUB002294 | 2352 | 327.095416511 | C14H17NO8 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | Blepharin; HBOA glucoside; HBOA-Glc | | PYQSUTLVBSTCSK-UHFFFAOYSA-N | 27625-86-1 | 2-[(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 327.289 | 1.49e+01 g/l | -1.41 | -1.34 | InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20) | OCC1OC(OC2OC3=CC=CC=C3N=C2O)C(O)C(O)C1O | -1.9806946409408095 | 1.1698640095173665 | | | | Show Entry |
| N-(2-Hydroxyphenyl)acetamide | N-(2-hydroxyphenyl)acetamide | PHUB002295 | 2353 | 151.063328534 | C8H9NO2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Hydroxamic acid metabolites | 2-Acetamidophenol; 2-Acetaminophenol; HPAA; o-Hydroxyacetanilide | | ADVGKWPZRIDURE-UHFFFAOYSA-N | 614-80-2 | N-(2-hydroxyphenyl)ethanimidic acid | 151.165 | 1.06e+00 g/l | 1.06 | -2.15 | InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10) | CC(O)=NC1=CC=CC=C1O | -0.032141795613778945 | 5.440115190832708 | | | | Show Entry |
| 2-Hydroxy-N-(2-hydroxyphenyl)acetamide | 2-hydroxy-N-(2-hydroxyphenyl)acetamide | PHUB002296 | 2354 | 167.058243154 | C8H9NO3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Hydroxamic acid metabolites | HHPAA | | OYHOCUAXXOWENX-UHFFFAOYSA-N | 78958-15-3 | 2-hydroxy-N-(2-hydroxyphenyl)ethanimidic acid | 167.164 | 2.19e+00 g/l | 0.00 | -1.88 | InChI=1S/C8H9NO3/c10-5-8(12)9-6-3-1-2-4-7(6)11/h1-4,10-11H,5H2,(H,9,12) | OCC(O)=NC1=CC=CC=C1O | -0.9287233955783555 | 3.42066528657257 | | | | Show Entry |
| 2-Hydroxy-7-methoxy-1,4-benzoxazin-3-one | 2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one | PHUB002297 | 2355 | 195.053157774 | C9H9NO4 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one; 2'-Hydroxyacetanilide; HMBOA; o-Hydroxyacetanilide | | NDEPTLCFICMYLH-UHFFFAOYSA-N | 17359-53-4 | 7-methoxy-2H-1,4-benzoxazine-2,3-diol | 195.174 | 2.20e+00 g/l | 0.09 | -1.95 | InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11) | COC1=CC2=C(C=C1)N=C(O)C(O)O2 | -1.7183444815996398 | 1.0239276568870939 | | 2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one glucuronide | | Show Entry |
| 2-Hydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one | 2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one | PHUB002298 | 2356 | 225.063722458 | C10H11NO5 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | HM2BOA | | QGQDJHMEMSIGMY-UHFFFAOYSA-N | | 2-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one | 225.2 | 1.36e+01 g/l | 0.55 | -1.22 | InChI=1S/C10H11NO5/c1-14-6-4-3-5-7(8(6)15-2)16-10(13)9(12)11-5/h3-4,10,13H,1-2H3,(H,11,12) | COC1=C(OC)C2=C(NC(=O)C(O)O2)C=C1 | -4.5176028287809915 | 10.007188568237554 | | | | Show Entry |
| 2,4-dihydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one | 2,4-dihydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one | PHUB002299 | 2357 | 241.058637078 | C10H11NO6 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one; DIM2BOA | | VBXNJRCPOOQJML-UHFFFAOYSA-N | 60032-92-0 | 2,4-dihydroxy-7,8-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one | 241.199 | 7.93e+00 g/l | 0.01 | -1.48 | InChI=1S/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3 | COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(O)O2 | -4.5259106134688825 | 7.736364685962827 | | | | Show Entry |
| 2-Hydroxy-4-methoxy-1,4-benzoxazin-3-one | 2-hydroxy-4-methoxy-1,4-benzoxazin-3-one | PHUB002300 | 2358 | 195.053157774 | C9H9NO4 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2-Hydroxy-4-methoxy-2H-1,4-benzoxazin-3(4H)-one; 4-O-Me-DIBOA | | KFJJVOYMPOMOFD-UHFFFAOYSA-N | | 2-hydroxy-4-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one | 195.174 | 1.42e+02 g/l | 0.27 | -0.14 | InChI=1S/C9H9NO4/c1-13-10-6-4-2-3-5-7(6)14-9(12)8(10)11/h2-5,9,12H,1H3 | CON1C(=O)C(O)OC2=CC=CC=C12 | -4.815433592164818 | 10.011534524688967 | | | | Show Entry |
| 2-Hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-one | 2-hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-one | PHUB002301 | 2359 | 225.063722458 | C10H11NO5 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one; HDMBOA | | XCSFLMDXLJMLBA-UHFFFAOYSA-N | 149182-67-2 | 2-hydroxy-4,7-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one | 225.2 | 1.61e+01 g/l | 0.35 | -1.15 | InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3 | CON1C(=O)C(O)OC2=C1C=CC(OC)=C2 | -4.529053443050746 | 9.995946563932062 | | | | Show Entry |
| 2-Hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-one | 2-hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-one | PHUB002302 | 2360 | 255.074287143 | C11H13NO6 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | HDM2BOA | | FALCDMBGQJJEGE-UHFFFAOYSA-N | | 2-hydroxy-4,7,8-trimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one | 255.226 | 8.38e+00 g/l | 0.64 | -1.48 | InChI=1S/C11H13NO6/c1-15-7-5-4-6-8(9(7)16-2)18-11(14)10(13)12(6)17-3/h4-5,11,14H,1-3H3 | CON1C(=O)C(O)OC2=C1C=CC(OC)=C2OC | -4.432865365609263 | 9.957671409225576 | | | | Show Entry |
| 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one glucoside | 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one | PHUB002303 | 2361 | 343.090331131 | C14H17NO9 | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Hydroxamic acid metabolites | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucoside; DIBOA glucoside; DIBOA-beta-D-glucoside | | OUSLYTBGQGKTME-UHFFFAOYSA-N | | 4-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one | 343.288 | 3.46e+01 g/l | -1.23 | -1.00 | InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2 | OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O | -2.9810849224353024 | 7.897427291522071 | | 2,4-Dihydroxy-1,4-benzoxazin-3-one | | Show Entry |
| 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one-hex-hex | Not Available | PHUB002304 | 2362 | 505.143154553 | C20H27NO14 | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Hydroxamic acid metabolites | DIBOA-dihexoside; DIBOA-hex-hex | | XCAANHSYSCAIDI-UHFFFAOYSA-N | | 2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one | 505.429 | 5.26e+01 g/l | -1.70 | -0.98 | InChI=1S/C20H27NO14/c22-5-9-11(24)12(25)14(27)18(32-9)34-16-10(6-23)33-19(15(28)13(16)26)35-20-17(29)21(30)7-3-1-2-4-8(7)31-20/h1-4,9-16,18-20,22-28,30H,5-6H2 | OCC1OC(OC2C(O)C(O)C(OC3OC4=CC=CC=C4N(O)C3=O)OC2CO)C(O)C(O)C1O | -2.9810835652988272 | 7.8974090123473415 | | 2,4-Dihydroxy-1,4-benzoxazin-3-one | | Show Entry |
| 2-hydroxy-7-methoxy-1,4-benzoxazine-3(2H)-one glucoside | 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one | PHUB002305 | 2363 | 357.105981196 | C15H19NO9 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2-Gmbo; 2-O-Glucosyl-7-methoxy-1,4(2H)-benzoxazin-3-one; HMBOA beta-D-glucoside; HMBOA glucoside; HMBOA-Glc | | PMBZSEOAOIYRMW-UHFFFAOYSA-N | 17622-26-3 | 2-[(3-hydroxy-7-methoxy-2H-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 357.315 | 1.12e+01 g/l | -1.19 | -1.50 | InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21) | COC1=CC2=C(C=C1)N=C(O)C(OC1OC(CO)C(O)C(O)C1O)O2 | -1.6566517998713617 | 1.1022345845094568 | | | | Show Entry |
| 2,4-dihydroxy-7-methoxy-1,4-benzoxazine-3(4H)-one glucoside | 4-hydroxy-7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one | PHUB002306 | 2364 | 373.100895816 | C15H19NO10 | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Hydroxamic acid metabolites | DIMBOA glucoside; DIMBOA-beta-D-glucoside; DIMBOA-Glc | | WTGXAWKVZMQEDA-UHFFFAOYSA-N | 18607-79-9 | 4-hydroxy-7-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one | 373.314 | 1.84e+01 g/l | -1.16 | -1.31 | InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3 | COC1=CC2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2 | -2.9810849224353024 | 7.850266350203712 | | 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one | | Show Entry |
| DIM2BOA glucoside | 4-hydroxy-7,8-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one | PHUB002307 | 2365 | 403.1114605 | C16H21NO11 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2-(2,4-dihydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one)-b-D-glucopyranose; DIM2BOA-beta-D-glucoside; DIM2BOA-Glc | | CFUFRWCJGZYVHK-UHFFFAOYSA-N | 40246-08-0 | 4-hydroxy-7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one | 403.34 | 1.15e+01 g/l | -1.08 | -1.55 | InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3 | COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2 | -2.981084922435354 | 7.738384769746861 | | | | Show Entry |
| HDMBOA glucoside | 4,7-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one | PHUB002308 | 2366 | 387.11654588 | C16H21NO10 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 4,7-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-o; HDMBOA + O-Hex; HDMBOA-Glc | | UOASSFRPBORTCT-UHFFFAOYSA-N | 113565-33-6 | 4,7-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one | 387.341 | 1.82e+01 g/l | -0.53 | -1.33 | InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3 | CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=C1C=CC(OC)=C2 | -2.981084922435305 | 12.206385274237205 | | | | Show Entry |
| 2-hydroxy-1,4-benzoxazine-3(2H)-one-glc-hex | Not Available | PHUB002309 | 2367 | 489.148244 | C20H27NO13 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | HBOA dihexoside; HBOA-glc-hex | | | | | 489.4282 | | | | | | | | | | | Show Entry |
| 4′-methoxy-(−)-epicatechin-7-β-D-glucuronide | 4′-methoxy-(−)-epicatechin-7-β-D-glucuronide | PHUB002310 | 2368 | 480.126776213 | C22H24O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | CJPIUMOCTBARLM-ZRRVXMDUSA-N | | | 480.422 | | | | InChI=1S/C22H24O12/c1-31-14-3-2-8(4-12(14)24)19-13(25)7-10-11(23)5-9(6-15(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16+,17+,18-,19-,20+,22-/m1/s1 | [H][C@@]1(O)CC2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1 | | | | (-)-Epicatechin | | Show Entry |
| (+)-epicatechin-3′-sulfate | (+)-epicatechin-3′-sulfate | PHUB002313 | 2371 | 370.035853205 | C15H14O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavan-3-ols (parent and host metabolites) | | | VBSMBNMUYITMLB-WFASDCNBSA-N | | | 370.33 | | | | InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m0/s1 | O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(OS(O)(=O)=O)=C(O)C=C1 | | | | (+)-Epicatechin | | Show Entry |
| Furaneol glucuronide | 2,5-dimethyl-4-hydroxy-3[2H] Furanone glucuronide | PHUB002314 | 2372 | 304.079432095 | C12H16O9 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one glucuronide; Furaneol glucuronide | | WNRZVGSXDPFRFD-PRWVOHHWSA-N | | (2S,3S,4S,5R,6S)-6-[(2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 304.251 | 7.25e+01 g/l | -1.22 | -0.62 | InChI=1S/C12H16O9/c1-3-5(13)9(4(2)19-3)20-12-8(16)6(14)7(15)10(21-12)11(17)18/h3,6-8,10,12,14-16H,1-2H3,(H,17,18)/t3?,6-,7-,8+,10-,12+/m0/s1 | CC1OC(C)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C1=O | -3.6868294424405277 | 3.3461194979240383 | | Furaneol | | Show Entry |
| Furaneol | 4-hydroxy-2,5-dimethylfuran-3-one | PHUB002315 | 2373 | 128.047344118 | C6H8O3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | (±)-Furaneol; 2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran; 2,5-Dimethyl-4-hydroxy-3(2H)-furanone; 4-HDMF; 4-hydroxy-2,5-dimethyl-3(2H)-furanone; 4-hydroxy-2,5-dimethyl-furan-3(2H)-one; Alletone; Dimethylhydroxy furanone; DMHF | | INAXVXBDKKUCGI-UHFFFAOYSA-N | 3658-77-3 | 4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one | 128.127 | 4.46e+02 g/l | -0.33 | 0.54 | InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 | CC1OC(C)=C(O)C1=O | -4.325980311633707 | 7.684746604813384 | Pineapple / Strawberry | Furaneol glucuronide / Furaneol sulfate | | Show Entry |
| 11beta,13-dihydrolactucopicrin | Not Available | PHUB002316 | 2374 | 412.152203113 | C23H24O7 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | 11,13-dihydrolactucopicrin; 11β,13-dihydrolactucopicrin | | ICJJPTZLMALYBH-ZUQDHHQASA-N | 125519-47-3 | (3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate | 412.438 | 4.83e-02 g/l | 1.86 | -3.93 | InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1 | [H][C@@]1(C)C(=O)O[C@]2([H])[C@@]3([H])C(CO)=CC(=O)C3=C(C)C[C@]([H])(OC(=O)CC3=CC=C(O)C=C3)[C@@]12[H] | -2.7605588287085547 | 9.496422208076886 | Lettuce | Dihydrolactucopicrin-glucuronide / Tetrahydrolactucopicrin / Tetrahydrolactucopicrin glucuronide / Dihydrolactucopicrin-sulfate / 11beta,13-dihydrolactucopicrin | | Show Entry |
| 5-Eicosylresorcinol | 5-Icosylbenzene-1,3-diol | PHUB002317 | 2375 | 390.349780721 | C26H46O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 1,3-dihydroxy-5-eicosylbenzene; 5-Eicosylresorcinol; 5-Icosylresorcinol; Alkylresorcinol C20 | | JCDQIGVVGKBORW-UHFFFAOYSA-N | 64645-61-0 | 5-icosylbenzene-1,3-diol | 390.652 | 6.36e-05 g/l | 9.58 | -6.79 | InChI=1S/C26H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23-26(28)22-24/h21-23,27-28H,2-20H2,1H3 | CCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Quinoa | 5-Eicosylresorcinol | | Show Entry |
| 5-Octadecylresorcinol | Not Available | PHUB002318 | 2376 | 362.318480592 | C24H42O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 5-n-octadecyl-resorcinol; 5-Octadecylresorcinol | | DIYZHCBFGMXRHF-UHFFFAOYSA-N | | 5-octadecylbenzene-1,3-diol | 362.598 | 1.20e-04 g/l | 9.08 | -6.48 | InChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(26)20-22/h19-21,25-26H,2-18H2,1H3 | CCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Quinoa | | | Show Entry |
| Iberin N-acetyl-cysteine | 2-acetamido-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoic acid | PHUB002319 | 2377 | 326.04287059 | C10H18N2O4S3 | N-containing compounds | Isothiocyanates | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | | | RBVJIAJZFANPKT-LQABBHMDSA-N | | (2R)-2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid | 326.44 | 3.47e-01 g/l | 0.76 | -2.97 | InChI=1S/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)/t8-,19?/m0/s1 | [H][C@@](CSC(S)=NCCCS(C)=O)(N=C(C)O)C(O)=O | 4.426644345652329 | 3.37428915033789 | Broccoli / Cabbage, red / Cauliflower / Common cabbage | | | Show Entry |
| Indole-3-carbinol | 1H-indol-3-ylmethanol | PHUB002320 | 2378 | 147.068413914 | C9H9NO | N-containing compounds | Miscellaneous N-containing compounds | Miscellaneous N-containing compounds | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 1H-indol-3-ylmethanol; 3-hydroxymethylindole; 3-indolylcarbinol; indole-3-methanol | | IVYPNXXAYMYVSP-UHFFFAOYSA-N | 700-06-1 | (1H-indol-3-yl)methanol | 147.177 | 3.75e+00 g/l | 1.66 | -1.59 | InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 | OCC1=CNC2=CC=CC=C12 | -2.7165363605434028 | 15.095988794293698 | Broccoli / Cauliflower / Common cabbage | 3,3′-Diindolylmethane / Ascorbigen / Indole-3-carboxylic acid / Indole-3-carboxaldehyde | | Show Entry |
| Lactuside A | (3S,3aS,6E,9S,10E,11aS)-3,10-dimethyl-2-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde | PHUB002321 | 2379 | 426.188982546 | C21H30O9 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | TZXUUTQEICXCOH-RYGBUWAXSA-N | | (3S,3aS,9S,11aS)-3,10-dimethyl-2-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carbaldehyde | 426.462 | 2.72e+00 g/l | -0.17 | -2.20 | InChI=1S/C21H30O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7-8,11,13-19,21,23-26H,3,5-6,9H2,1-2H3/b10-7+,12-4+/t11-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1 | [H]\C1=C(\CC[C@@]2([H])[C@]([H])(C)C(=O)O[C@]2([H])\C([H])=C(C)\[C@]([H])(C1)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=O | -2.9810836857239975 | 12.210081691261337 | Lettuce | | | Show Entry |
| Lettucenin A | 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]uran-3-carbaldehyde | PHUB002322 | 2380 | 240.078644246 | C15H12O3 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | 2,7,8,9-Tetrahydro-6-methyl-9-methylene-2-oxoazuleno[4,5-b]furan-3-carbaldehyde; 6-methyl-9-methylene-2-oxo-2,7,8,9-tetrahydroazuleno[4,5-b]furan-3-carbaldehyde | | PATCUDSVUMFCMB-UHFFFAOYSA-N | 97915-46-3 | 6-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno[4,5-b]furan-3-carbaldehyde | 240.258 | 2.99e-01 g/l | 2.60 | -2.91 | InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3 | CC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C1 | -7.202021137866186 | | Lettuce | | | Show Entry |
| Malic acid | 2-hydroxybutanedioic acid | PHUB002323 | 2381 | 134.021523293 | C4H6O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 2-Hydroxybutanedioate; 2-Hydroxybutanedioic acid; 2-Hydroxyethane-1,2-dicarboxylic acid; 2-Hydroxysuccinic acid; DL-malic acid; hydroxybutanedioic acid; hydroxysuccinic acid; malate; Pomalus acid; α-hydroxysuccinic acid | | BJEPYKJPYRNKOW-UHFFFAOYSA-N | 6915-15-7, 617-48-1, 143435-96-5 | 2-hydroxybutanedioic acid | 134.087 | 2.18e+02 g/l | -0.87 | 0.21 | InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) | OC(CC(O)=O)C(O)=O | -3.9130352388514544 | 3.1983571934669475 | Red wine / White wine | | | Show Entry |
| N-caproylhistamine | Not Available | PHUB002325 | 2383 | 209.152812244 | C11H19N3O | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | HmC6 | | POWCEFXIBWGZIW-UHFFFAOYSA-N | | N-[2-(1H-imidazol-4-yl)ethyl]hexanamide | 209.293 | | | | InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)13-7-6-10-8-12-9-14-10/h8-9H,2-7H2,1H3,(H,12,14)(H,13,15) | CCCCCC(=O)NCCC1=CNC=N1 | 6.55001470897996 | 13.101243954578665 | Tomato | N-caproylhistamine glucuronide | | Show Entry |
| N-caproylhistidinol | Not Available | PHUB002326 | 2384 | 239.163376928 | C12H21N3O2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | HlC6 | | LIBFXSSDLJLEFT-NSHDSACASA-N | | | 239.319 | | | | InChI=1S/C12H21N3O2/c1-2-3-4-5-12(17)15-11(8-16)6-10-7-13-9-14-10/h7,9,11,16H,2-6,8H2,1H3,(H,13,14)(H,15,17)/t11-/m0/s1 | CCCCCC(=O)N[C@H](CO)CC1=CNC=N1 | | | Tomato | N-caproylhistidinol glucuronide | | Show Entry |
| N-caprylhistamine | Not Available | PHUB002327 | 2385 | 237.184112373 | C13H23N3O | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | HmC8 | | XNRGJMFNTYWHNR-UHFFFAOYSA-N | | N-[2-(1H-imidazol-4-yl)ethyl]octanamide | 237.347 | | | | InChI=1S/C13H23N3O/c1-2-3-4-5-6-7-13(17)15-9-8-12-10-14-11-16-12/h10-11H,2-9H2,1H3,(H,14,16)(H,15,17) | CCCCCCCC(=O)NCCC1=CNC=N1 | 6.5500147091912035 | 13.101399781181621 | Tomato | N-caprylhistamine glucuronide | | Show Entry |
| N-caprylhistidinol | Not Available | PHUB002328 | 2386 | 267.194677057 | C14H25N3O2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | HlC8 | | YVFAECCVQVLUSI-ZDUSSCGKSA-N | | N-[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]octanamide | 267.373 | | | | InChI=1S/C14H25N3O2/c1-2-3-4-5-6-7-14(19)17-13(10-18)8-12-9-15-11-16-12/h9,11,13,18H,2-8,10H2,1H3,(H,15,16)(H,17,19)/t13-/m0/s1 | CCCCCCCC(=O)N[C@H](CO)CC1=CNC=N1 | 6.542514263562201 | 13.091713689817887 | Tomato | N-caprylhistidinol glucuronide | | Show Entry |
| Rhamnitol | (2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol | PHUB002329 | 2387 | 166.084123551 | C6H14O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 1-deoxy-L-mannitol; 6-Deoxy-L-mannitol; L-RHAMNITOL | | SKCKOFZKJLZSFA-BXKVDMCESA-N | 488-28-8 | (2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol | 166.173 | 4.76e+02 g/l | -2.25 | 0.46 | InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1 | [H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO | -2.9742106409022417 | 12.69525446645461 | Apple | | | Show Entry |
| Shikimate | (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid | PHUB002330 | 2388 | 174.052823422 | C7H10O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | (-)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid; (-)-Shikimic acid; (3R,4S,5R)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid; 3,4,5-Trihydroxy-1-cyclohexenecarboxylate; 3a,4a,5b-Trihydroxy-1-cyclohexene-1-carboxylate; 3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylate | | JXOHGGNKMLTUBP-HSUXUTPPSA-N | 138-59-0 | (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid | 174.152 | 2.06e+02 g/l | -1.70 | 0.07 | InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 | O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O | -3.224778959977734 | 3.911274828419261 | Kiwi | | | Show Entry |
| Synephrine | Not Available | PHUB002331 | 2389 | 167.094628663 | C9H13NO2 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | N-containing compound metabolites | Alkaloid metabolites | Miscellaneous alkaloid metabolites | Analeptin; Oxedrine; p-Synephrine; Parasympatol; Sympaethamine; Synefrine | | YRCWQPVGYLYSOX-UHFFFAOYSA-N | 94-07-5 | 4-[1-hydroxy-2-(methylamino)ethyl]phenol | 167.208 | 1.86e+01 g/l | -0.62 | -0.95 | InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 | CNCC(O)C1=CC=C(O)C=C1 | 9.14815345799689 | 9.755471273972516 | Mandarin orange (Clementine, Tangerine) / Orange juice / Sweet orange | Synephrine sulfate / Synephrine glucuronide / Synephrine hydrogen sulfate | | Show Entry |
| Tartaric acid | 2,3-dihydroxybutanedioic acid | PHUB002332 | 2390 | 150.016437913 | C4H6O6 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 2,3-Dihydroxysuccinic acid; Racemic acid; tartrate; Threaric acid; Uvic acid | | FEWJPZIEWOKRBE-UHFFFAOYSA-N | 526-83-0 | 2,3-dihydroxybutanedioic acid | 150.086 | 1.61e+02 g/l | -1.27 | 0.03 | InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) | OC(C(O)C(O)=O)C(O)=O | -4.330574673439461 | 2.719041003817166 | Grapes | | | Show Entry |
| Tartrate | 2,3-dihydroxybutanedioate | PHUB002333 | 2391 | 148.001885009 | C4H4O6 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | (+)-(2R,3R)-Tartaric acid; (+)-(R,R)-Tartarate; (+)-L-Tartarate; (1R,2R)-1,2-Dihydroxyethane-1,2-dicarboxylic acid | | FEWJPZIEWOKRBE-UHFFFAOYSA-L | | 2,3-dihydroxybutanedioate | 148.071 | 7.86e+02 g/l | -1.25 | 0.63 | InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2 | OC(C(O)C([O-])=O)C([O-])=O | -4.330574673439461 | 2.719041003817166 | Red wine grape | | | Show Entry |
| Theanine | (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid | PHUB002334 | 2392 | 174.100442319 | C7H14N2O3 | N-containing compounds | Amino acids | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | (+)-Theanine; L-Theanine; N-Ethyl-L-glutamine; N-gamma-Ethyl-L-glutamine; Suntheanine | | DATAGRPVKZEWHA-YFKPBYRVSA-N | 3081-61-6 | (2S)-2-amino-4-(ethyl-C-hydroxycarbonimidoyl)butanoic acid | 174.2 | 4.25e+00 g/l | -2.52 | -1.61 | InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 | [H][C@](N)(CCC(O)=NCC)C(O)=O | 9.53669340703791 | 2.1544537640213153 | Black tea / Green bean | | | Show Entry |
| Xylose | (3R,4S,5R)-oxane-2,3,4,5-tetrol | PHUB002335 | 2393 | 150.052823422 | C5H10O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | D-xylopentose; D-Xylopyranose | | SRBFZHDQGSBBOR-IOVATXLUSA-N | 10257-31-5 | (3R,4S,5R)-oxane-2,3,4,5-tetrol | 150.13 | 1.22e+03 g/l | -2.57 | 0.91 | InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 | [H][C@@]1(O)COC([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.526571835018269 | 11.31062424774241 | Apple | | | Show Entry |
| 1,3,7-Trimethyluric acid | 1,3,7-trimethyl-9H-purine-2,6,8-trione | PHUB002336 | 2394 | 210.075290198 | C8H10N4O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione; 1,3,7-trimethylate; 8-oxy-caffeine | | BYXCFUMGEBZDDI-UHFFFAOYSA-N | 5415-44-1 | 1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione | 210.193 | 2.83e+01 g/l | -0.49 | -0.87 | InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) | CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C | -5.670348659606715 | 8.463980111537293 | | Caffeine | | Show Entry |
| 1-cyano-2,3-epithiopropane | 2-(thiiran-2-yl)acetonitrile | PHUB002338 | 2396 | 99.014270339 | C4H5NS | N-containing compounds | Miscellaneous N-containing compounds | Miscellaneous N-containing compounds | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | (+-)-ThIIraneacetonitrile; 1-Cyano-2,3-epithiopropane; 3,4-Epithiobutanenitrile; CETP; Thiiraneacetonitrile | | BKIZJNMVTRYGSW-UHFFFAOYSA-N | 58130-93-1 | 2-(thiiran-2-yl)acetonitrile | 99.15 | 1.14e+01 g/l | 0.70 | -0.94 | InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2 | N#CCC1CS1 | | | Common cabbage | N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine | | Show Entry |
| N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine | Not Available | PHUB002339 | 2397 | 310.04795597 | C10H18N2O3S3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | | | YFSVKZLSYUUTEW-QMMMGPOBSA-N | | (2R)-2-[(1-hydroxyethylidene)amino]-3-({[3-(methylsulfanyl)propyl]thio(carbonoimidyl)}sulfanyl)propanoic acid | 310.45 | 7.06e-02 g/l | 1.38 | -3.64 | InChI=1S/C10H18N2O3S3/c1-7(13)12-8(9(14)15)6-18-10(16)11-4-3-5-17-2/h8H,3-6H2,1-2H3,(H,11,16)(H,12,13)(H,14,15)/t8-/m0/s1 | [H][C@@](CSC(S)=NCCCSC)(N=C(C)O)C(O)=O | 4.736021765842465 | 3.627418178576798 | | 1-cyano-2,3-epithiopropane / Epithionitrile | | Show Entry |
| 1-methylxanthine | 1-methyl-3,7-dihydropurine-2,6-dione | PHUB002340 | 2398 | 166.049075449 | C6H6N4O2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 1-Methyl-1H-purine-2,6(3H,7H)-dione; 2-hydroxy-1-methyl-6,9-dihydro-1H-purin-6-one | | MVOYJPOZRLFTCP-UHFFFAOYSA-N | 6136-37-4 | 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | 166.14 | 1.17e+01 g/l | -0.46 | -1.15 | InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) | CN1C(=O)NC2=C(NC=N2)C1=O | -0.719735656493811 | 7.9132640686813565 | | Caffeine / Theobromine / Theophylline / Cocoa purines / Coffee purines | | Show Entry |
| 3-methylhistidine | (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid | PHUB002342 | 2400 | 169.085126606 | C7H11N3O2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | (S)-2-Amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid; 3-Methyl-L-histidine; H-His(3-Me)-OH; L-3-Methylhistidine | | JDHILDINMRGULE-LURJTMIESA-N | 368-16-1 | (2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid | 169.184 | 6.93e+00 g/l | -2.89 | -1.39 | InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 | [H][C@](N)(CC1=CN=CN1C)C(O)=O | 9.406155138702497 | 1.9164297170788513 | | L-Histidine | | Show Entry |
| L-Histidine | (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid | PHUB002343 | 2401 | 155.069476542 | C6H9N3O2 | N-containing compounds | Amino acids | Not Available | Not Available | Not Available | Not Available | (S)-1H-Imidazole-4-alanine; Histidine; Histidine, L isomer; Histidine, L-isomer; L-Histidine; L-isomer Histidine | | HNDVDQJCIGZPNO-YFKPBYRVSA-N | 71-00-1 | (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid | 155.157 | 6.20e+01 g/l | -3.09 | -0.40 | InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 | [H][C@](N)(CC1=CN=CN1)C(O)=O | 9.437137464922305 | 1.849972676704367 | Green bean | 3-methylhistidine | | Show Entry |
| 3,4-dimethyl-2,5-furandione | 3,4-dimethylfuran-2,5-dione | PHUB002345 | 2403 | 126.031694053 | C6H6O3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 2,3-Dimethylmaleic anhydride; 3,4-dimethylfuran-2,5-dione; Dimethylmaleic anhydride | | MFGALGYVFGDXIX-UHFFFAOYSA-N | 766-39-2 | dimethyl-2,5-dihydrofuran-2,5-dione | 126.111 | 5.42e+01 g/l | 0.62 | -0.37 | InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 | CC1=C(C)C(=O)OC1=O | -6.830130790436196 | | Robusta coffee | | | Show Entry |
| 5-hydroxypyrazine-2-carboxylic acid | 6-oxo-1H-pyrazine-3-carboxylic acid | PHUB002346 | 2404 | 140.022191997 | C5H4N2O3 | Not Available | Not Available | Not Available | N-containing compounds | N-containing compound metabolites | Not Available | 5-hydroxypyrazine-2-carboxylic acid; 5-OHPA; 5-oxo-4,5-dihydropyrazine-2-carboxylic acid | | CGQFCIHUUCMACC-UHFFFAOYSA-N | 34604-60-9 | 5-oxo-4,5-dihydropyrazine-2-carboxylic acid | 140.098 | 1.11e+01 g/l | -1.11 | -1.10 | InChI=1S/C5H4N2O3/c8-4-2-6-3(1-7-4)5(9)10/h1-2H,(H,7,8)(H,9,10) | OC(=O)C1=CNC(=O)C=N1 | -6.041489258578606 | 2.5071270551775195 | | Methylpyrazine | | Show Entry |
| Methylpyrazine | 2-methylpyrazine | PHUB002347 | 2405 | 94.053098201 | C5H6N2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2-Methyl-1,4-diazine; 2-Methyl-pyrazine; 2-Methylpyrazine; Methyl-pyrazine; Pyrazine, 2-methyl- | | CAWHJQAVHZEVTJ-UHFFFAOYSA-N | 109-08-0 | 2-methylpyrazine | 94.117 | 3.35e+02 g/l | 0.19 | 0.55 | InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3 | CC1=CN=CC=N1 | 1.422576981972182 | | Coffee | 5-hydroxypyrazine-2-carboxylic acid | | Show Entry |
| 2,5-dimethylpyrazine | Not Available | PHUB002349 | 2407 | 108.068748266 | C6H8N2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2,5-Dimethyl-1,4-diazine; 2,5-Dimethyl-pyrazine; 2,5-Dimethylparadiazine; 2,5-Dimethylpiazine; 2,5-DMeP; 2,5-DMP | | LCZUOKDVTBMCMX-UHFFFAOYSA-N | 123-32-0 | 2,5-dimethylpyrazine | 108.144 | 1.84e+02 g/l | 0.62 | 0.23 | InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3 | CC1=CN=C(C)C=N1 | 1.5864940624182495 | | Coffee | 5-methylpyrazine-2-carboxylic acid | | Show Entry |
| 6-methylpyrazine-2-carboxylic acid | Not Available | PHUB002350 | 2408 | 138.042927441 | C6H6N2O2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Not Available | 6-MePA | | YDSUJIRXXROKQG-UHFFFAOYSA-N | | 6-methylpyrazine-2-carboxylic acid | 138.126 | 1.18e+01 g/l | -0.42 | -1.07 | InChI=1S/C6H6N2O2/c1-4-2-7-3-5(8-4)6(9)10/h2-3H,1H3,(H,9,10) | CC1=NC(=CN=C1)C(O)=O | 3.671676360380241 | 0.3655617435313651 | | | | Show Entry |
| 2,6-dimethylpyrazine | 2,6-dimethylpyrazine | PHUB002351 | 2409 | 108.068748266 | C6H8N2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 2,6-Dimethyl-1,4-diazine; 2,6-Dimethyl-pyrazine; 2,6-DMeP | | HJFZAYHYIWGLNL-UHFFFAOYSA-N | 108-50-9 | 2,6-dimethylpyrazine | 108.144 | 1.83e+02 g/l | 0.63 | 0.23 | InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3 | CC1=CN=CC(C)=N1 | 2.137536803906645 | | Coffee | 6-methylpyrazine-2-carboxylic acid | | Show Entry |
| cyclo(pro-val) | (3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione | PHUB002352 | 2410 | 196.121177763 | C10H16N2O2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | cyclo(L-Pro-L-Val); cyclo(prolyl-valyl) | | XLUAWXQORJEMBD-UHFFFAOYSA-N | 2854-40-2 | 3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione | 196.25 | 9.31e+01 g/l | -0.23 | -0.32 | InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13) | CC(C)C1NC(=O)C2CCCN2C1=O | -3.4925890179968997 | 11.368425178741195 | Cocoa / Coffee | | | Show Entry |
| Pipecolic acid | piperidine-2-carboxylic acid | PHUB002353 | 2411 | 129.078978598 | C6H11NO2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | Dihydrobaikiane; DL-Homoproline; Pipecolate; Pipecolic acid; pipecolic acid hydrochloride, (+-)-isomer; Pipecolinate; piperidine-2-carboxylic acid | | HXEACLLIILLPRG-UHFFFAOYSA-N | 535-75-1 | piperidine-2-carboxylic acid | 129.159 | 1.58e+02 g/l | -2.17 | 0.09 | InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) | OC(=O)C1CCCCN1 | 10.388033490366288 | 2.063103444066461 | | Lysine | | Show Entry |
| Lysine | (2S)-2,6-diaminohexanoic acid | PHUB002354 | 2412 | 146.105527699 | C6H14N2O2 | N-containing compounds | Amino acids | Not Available | Not Available | Not Available | Not Available | L Lysine; Lysine Acetate; Lysine Hydrochloride | | KDXKERNSBIXSRK-YFKPBYRVSA-N | 56-87-1 | (2S)-2,6-diaminohexanoic acid | 146.19 | 1.05e+02 g/l | -3.76 | -0.14 | InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 | [H][C@](N)(CCCCN)C(O)=O | 10.28806162304154 | 2.7382862451336982 | Common bean | Pipecolic acid | | Show Entry |
| Dimethylglycine | 2-(dimethylamino)acetic acid | PHUB002355 | 2413 | 103.063328534 | C4H9NO2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | 2-(dimethylamino)acetic acid; dimethylamino acetic acid; dimethylglycine; DMG; N-Methylsarcosine; N,-N-dimethyl glycine; N,N-dimethyglycine; N,N-dimethylglycine | | FFDGPVCHZBVARC-UHFFFAOYSA-N | 1118-68-9 | 2-(dimethylamino)acetic acid | 103.121 | 9.39e+02 g/l | -1.70 | 0.96 | InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) | CN(C)CC(O)=O | 9.691600277978429 | 1.8808127451470076 | | Glycine | | Show Entry |
| Glycine | 2-aminoacetic acid | PHUB002356 | 2414 | 75.032028405 | C2H5NO2 | N-containing compounds | Amino acids | Not Available | Not Available | Not Available | Not Available | | | DHMQDGOQFOQNFH-UHFFFAOYSA-N | 25718-94-9 | 2-aminoacetic acid | 75.067 | 5.52e+02 g/l | -3.34 | 0.87 | InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) | NCC(O)=O | 9.240341660583645 | 2.3074568824727404 | Common bean | Dimethylglycine | | Show Entry |
| N-caproylhistamine glucuronide | Not Available | PHUB002357 | 2415 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | HmC6-GlcA | | | | | | | | | | | | | | N-caproylhistamine | | Show Entry |
| N-caproylhistidinol glucuronide | Not Available | PHUB002358 | 2416 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | HlC6-GlcA | | | | | | | | | | | | | | N-caproylhistidinol | | Show Entry |
| Mesifurane sulfate | Not Available | PHUB002359 | 2417 | | C7H10O6S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 4-methoxy-2,5-dimethyluran-3-one | | | | | | | | | | | | | | Mesifurane | | Show Entry |
| Mesifurane | 4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one | PHUB002360 | 2418 | 142.062994182 | C7H10O3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 2,5-Dimethyl 4-methoxy furan-3-one; 2,5-Dimethyl-4-methoxy-2,3-dihydro-3-furanone; 2,5-Dimethyl-4-methoxy-3(2H)-furanone; 3(2H)-Furanone, 2,5-dimethyl-4-methoxy; 4-Methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one; 4-Methoxy-2,5-dimethyl-3(2H)-furanone; 4-Methoxy-2,5-dimethylfuran-3(2H)-one; O-Methylfuraneol | | SIMKGHMLPVDSJE-UHFFFAOYSA-N | 4077-47-8 | 4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one | 142.154 | 1.52e+02 g/l | 0.43 | 0.03 | InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3 | COC1=C(C)OC(C)C1=O | -4.656171891553546 | 9.08956016534835 | Strawberry | Mesifurane sulfate | | Show Entry |
| Malvidin glucuronide | (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | PHUB002361 | 2419 | 507.113317221 | C23H23O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | 3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion glucuronide; Malvidin-3-beta-Glucuronide | | UYZBTMBWXANOMA-VLXBDIDVSA-O | | 3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium | 507.423 | 4.66e-01 g/l | 1.21 | -3.07 | InChI=1S/C23H22O13/c1-32-13-3-8(4-14(33-2)16(13)26)20-15(7-10-11(25)5-9(24)6-12(10)34-20)35-23-19(29)17(27)18(28)21(36-23)22(30)31/h3-7,17-19,21,23,27-29H,1-2H3,(H3-,24,25,26,30,31)/p+1/t17-,18-,19+,21-,23+/m0/s1 | [H][C@@]1(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C(OC)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.686830652048678 | 3.2870431440665975 | | Malvidin | | Show Entry |
| Esculeogenin B sulfate | Not Available | PHUB002362 | 2420 | 527.291673967 | C27H45NO7S | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Saponins (parent, host and microbial metabolites) | | | AWWSLWMXUMVOEI-UATOUQEKSA-N | | [(5S,7S,10S,14S,16S,20S)-22-hydroxy-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosan-7-yl]oxidanesulfonic acid | 527.72 | 1.89e-02 g/l | 0.77 | -4.44 | InChI=1S/C27H45NO7S/c1-15-23-22(34-27(30)12-16(14-29)13-28-24(15)27)11-21-19-5-4-17-10-18(35-36(31,32)33)6-8-25(17,2)20(19)7-9-26(21,23)3/h15-24,28-30H,4-14H2,1-3H3,(H,31,32,33)/t15-,16-,17-,18-,19?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1 | [H][C@@]12CCC3C4CC5OC6(O)C[C@H](CO)CNC6([H])[C@@H](C)C5[C@@]4(C)CCC3[C@@]1(C)CC[C@@H](C2)OS(O)(=O)=O | 9.03879938735309 | -1.3307164212429314 | | Esculeogenin B | | Show Entry |
| Hydroxyesculeogenin B | Not Available | PHUB002363 | 2421 | 463.329773553 | C27H45NO5 | Not Available | Not Available | Not Available | Terpenoid metabolites | Triterpenoid metabolites | Miscelleanous triterpenoid metabolites | | | NISCSSVINATNQS-PIUBENDCSA-N | | (5S,7S,10R,14S,16S,20S)-10,20-bis(hydroxymethyl)-14,16-dimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosane-7,22-diol | 463.659 | 1.95e-02 g/l | 1.58 | -4.38 | InChI=1S/C27H45NO5/c1-15-23-22(33-27(32)11-16(13-29)12-28-24(15)27)10-21-19-4-3-17-9-18(31)5-8-26(17,14-30)20(19)6-7-25(21,23)2/h15-24,28-32H,3-14H2,1-2H3/t15-,16-,17-,18-,19?,20?,21?,22?,23?,24?,25-,26+,27?/m0/s1 | [H][C@@]12CCC3C4CC5OC6(O)C[C@H](CO)CNC6([H])[C@@H](C)C5[C@@]4(C)CCC3[C@@]1(CO)CC[C@H](O)C2 | 9.038799387397212 | 11.510078933225062 | | Esculeogenin B | | Show Entry |
| Esculeogenin B | (1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosane-7,22-diol | PHUB002364 | 2422 | 447.334858933 | C27H45NO4 | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | Not Available | Not Available | Not Available | (5alpha,22S,23R,25S)-22,26-epimino-16beta,23-epoxy-3beta,23,27-trihydroxycholestane | | AGNQTDBSAUJBFO-JCEQVCBNSA-N | | (1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosane-7,22-diol | 447.66 | 1.09e-02 g/l | 2.63 | -4.62 | InChI=1S/C27H45NO4/c1-15-23-22(32-27(31)12-16(14-29)13-28-24(15)27)11-21-19-5-4-17-10-18(30)6-8-25(17,2)20(19)7-9-26(21,23)3/h15-24,28-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1 | [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@]([H])(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@]1([H])NC[C@@]([H])(CO)C[C@@]1(O)O2 | 9.038799387352006 | 11.51007893322491 | Tomato | Esculeogenin B sulfate / Hydroxyesculeogenin B | | Show Entry |
| Tangutorid E glucuronide | Not Available | PHUB002365 | 2423 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Miscellaneous alkaloid metabolites | Tan E-GlcA | | | | | | | | | | | | | | Tangutorid E | | Show Entry |
| Tangutorid F glucuronide | Not Available | PHUB002366 | 2424 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Miscellaneous alkaloid metabolites | Tan F-GlcA | | | | | | | | | | | | | | Tangutorid F | | Show Entry |
| Tangutorid E | (1-(1′,3′,4′,5′-tetrahydroxypent-1′-yl)-9H-pyrido[3,4-b]indol) | PHUB002367 | 2425 | 286.131742448 | C16H18N2O3 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | Tan E; Tan E/F | | VXZSUVLXDTUJAO-UHFFFAOYSA-N | | 1-{9H-pyrido[3,4-b]indol-1-yl}pentane-1,3,4-triol | 286.331 | 1.26e+00 g/l | 1.13 | -2.36 | InChI=1S/C16H18N2O3/c1-9(19)13(20)8-14(21)16-15-11(6-7-17-16)10-4-2-3-5-12(10)18-15/h2-7,9,13-14,18-21H,8H2,1H3 | [H]C([H])(C(O)C1=NC=CC2=C1NC1=CC=CC=C21)C([H])(O)C([H])(C)O | 4.807740191927822 | 12.749947477927961 | Tomato | Tangutorid E glucuronide | | Show Entry |
| Tangutorid F | (1-(1′,3′,4′,5′-tetrahydroxypent-1′-yl)-9H-pyrido[3,4-b]indol) | PHUB002368 | 2426 | 286.131742448 | C16H18N2O3 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | Not Available | Not Available | Not Available | Tan F; TanF/E | | VXZSUVLXDTUJAO-UHFFFAOYSA-N | | 1-{9H-pyrido[3,4-b]indol-1-yl}pentane-1,3,4-triol | 286.331 | 1.26e+00 g/l | 1.13 | -2.36 | InChI=1S/C16H18N2O3/c1-9(19)13(20)8-14(21)16-15-11(6-7-17-16)10-4-2-3-5-12(10)18-15/h2-7,9,13-14,18-21H,8H2,1H3 | [H]C([H])(C(O)C1=NC=CC2=C1NC1=CC=CC=C21)C([H])(O)C([H])(C)O | 4.807740191927822 | 12.749947477927961 | Tomato | Tangutorid F glucuronide | | Show Entry |
| N-caprylhistidinol glucuronide | Not Available | PHUB002369 | 2427 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | HlC8-GlcA | | | | | | | | | | | | | | N-caprylhistidinol | | Show Entry |
| 7-oxo-11-Dodecenoic acid | 7-oxododec-11-enoic acid | PHUB002371 | 2429 | 212.141244504 | C12H20O3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 7-oxo-11-Dodecenoic acid | | CDSFEDLMFNBDBT-UHFFFAOYSA-N | 54921-60-7 | 7-oxododec-11-enoic acid | 212.289 | 2.22e-01 g/l | 2.81 | -2.98 | InChI=1S/C12H20O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h2H,1,3-10H2,(H,14,15) | OC(=O)CCCCCC(=O)CCCC=C | -7.347179437827525 | 4.5504497928884655 | Celery stalks | 7-oxo-11-dodecenoic acid glucuronide | | Show Entry |
| Valencic acid glucuronide | Not Available | PHUB002372 | 2430 | | C18H22O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid glucuroonide | | | | | | | | | | | | | | Valencic acid | | Show Entry |
| Valencic acid | 4-(3-methylbut-2-enoxy)benzoic acid | PHUB002373 | 2431 | 206.094294311 | C12H14O3 | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Not Available | Not Available | Not Available | 4-(3-Methyl-but-2-enyloxy)-benzoic acid; 4-(3-methylbut-2-enoxy)benzoic acid; 4-prenyloxybenzoic acid; p-[(3-methyl-2-butenyl)oxy]benzoic acid | | KLZJDQVTNOMAKU-UHFFFAOYSA-N | 28090-15-5 | 4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid | 206.241 | 3.60e-01 g/l | 2.87 | -2.76 | InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14) | CC(C)=CCOC1=CC=C(C=C1)C(O)=O | -4.8807182773609386 | 4.357170627380259 | Celery stalks | Valencic acid glucuronide / Valencic acid sulfate | | Show Entry |
| N-caprylhistamine glucuronide | Not Available | PHUB002375 | 2433 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | HmC8-GlcA | | | | | | | | | | | | | | N-caprylhistamine | | Show Entry |
| Petunidin glucuronide | Not Available | PHUB002376 | 2434 | | C22H21O13 | Polyphenols | Flavonoids | Anthocyanins | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | Myrtillidin glucuronide; Petunidin 3-O-glucuronide | | | | | | | | | | | | | Blueberry | | | Show Entry |
| Delphinidin glucuronide | Not Available | PHUB002377 | 2435 | | C21H19O13 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | Delfinidol glucuronide | | | | | | | | | | | | | | Delphinidin | | Show Entry |
| S-Methyl cysteine | (2R)-2-amino-3-methylsulfanylpropanoic acid | PHUB002378 | 2436 | 135.035399708 | C4H9NO2S | N-containing compounds | Amino acids | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | (R)-2-amino-3-(methylthio)propanoic acid; 3-(methylthio)-L-alanine; H-Cys(Me)-OH; L-Methylcysteine; Methylcysteine; S-methyl-l-cys; S-Methyl-L-cysteine | | IDIDJDIHTAOVLG-VKHMYHEASA-N | 1187-84-4 | (2R)-2-amino-3-(methylsulfanyl)propanoic acid | 135.18 | 6.58e+01 g/l | -2.21 | -0.31 | InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 | [H][C@](N)(CSC)C(O)=O | 9.146384026498897 | 2.4449295067998698 | | | | Show Entry |
| cyclo(ser-tyr) | (3S,6S)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione | PHUB002381 | 2439 | 250.095356939 | C12H14N2O4 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | Cyclo(-L-Ser-L-Tyr); Cyclo(D-seryl-L-tyrosyl); Cyclo(seryltyrosyl); Cyclo(seryltyrosyl) | | CHYMARRIVIIBNV-UWVGGRQHSA-N | 21754-31-4 | (3S,6S)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-3,6-dihydropyrazine-2,5-diol | 250.254 | 4.48e-01 g/l | -0.06 | -2.75 | InChI=1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/t9-,10-/m0/s1 | [H][C@@]1(CO)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C1O | 4.689112808680595 | 1.8873929441279054 | | | | Show Entry |
| 3,5-diiodo-L-thyronine | (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid | PHUB002382 | 2440 | 524.8934 | C15H13I2NO4 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | 3,5-Diiodothyronine (VAN); L-3,5-Diiodothyronine; L-Tyrosine, O-(4-hydroxyphenyl)-3,5-diiodo- | | ZHSOTLOTTDYIIK-ZDUSSCGKSA-N | 1041-01-6 | (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid | 525.081 | 5.23e-02 g/l | 0.45 | -4.00 | InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 | [H][C@](N)(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O | 9.232461570060185 | 0.3317196589453075 | | | | Show Entry |
| N-acetylalliin | (2R)-2-acetamido-3-[(S)-prop-2-enylsulfinyl]propanoic acid | PHUB002383 | 2441 | 219.056529077 | C8H13NO4S | Not Available | Not Available | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | N-acetyl-3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine | | CCCNUHFRBBIFHO-WJWGPLDTSA-N | | (2R)-2-[(1-hydroxyethylidene)amino]-3-[(S)-prop-2-ene-1-sulfinyl]propanoic acid | 219.26 | 1.30e+01 g/l | -0.02 | -1.23 | InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-,14-/m0/s1 | [H][C@@](C[S@@](=O)CC=C)(N=C(C)O)C(O)=O | 0.8223288054011423 | 3.5453989598068314 | | | | Show Entry |
| S-methyl-3(methylthio)thiopropionate | S-methyl 3-methylsulfanylpropanethioate | PHUB002384 | 2442 | 150.01730729 | C5H10OS2 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 3-(Methylthio)propanethioic acid S-methyl este; Propanethioic acid, 3-(methylthio)-, S-methyl ester; S-methyl 3-(methylthio)-thiopropionate | | VSKKFAQGKLLSML-UHFFFAOYSA-N | 42919-65-3 | 1,3-bis(methylsulfanyl)propan-1-one | 150.25 | 3.07e+00 g/l | 1.09 | -1.69 | InChI=1S/C5H10OS2/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3 | CSCCC(=O)SC | -6.0518248840891795 | | | | | Show Entry |
| S-methyl-thioacrylate | S-methyl prop-2-enethioate | PHUB002385 | 2443 | 102.013935987 | C4H6OS | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 2-Propenethioic acid, S-methyl ester; 2-Propenethioic acid, S-methyl ester; S-Methyl 2-propenethioate; thioacrylic acid S-methyl ester | | PSJMMTZCYKGHJA-UHFFFAOYSA-N | 5883-16-9 | 1-(methylsulfanyl)prop-2-en-1-one | 102.15 | 6.54e+00 g/l | 0.52 | -1.19 | InChI=1S/C4H6OS/c1-3-4(5)6-2/h3H,1H2,2H3 | CSC(=O)C=C | -5.8906359860207305 | | | | | Show Entry |
| Hydroxytyrosol acetate sulfate | (2-acetylperoxysulfonylperoxy-2-oxoethyl) 2-amino-3-(2,3,4-trihydroxyphenyl)propanoate | PHUB002386 | 2444 | 425.026410721 | C13H15NO13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | hydroxytyrosol acetate sulphate | | JLMHVOFXVNOVCX-UHFFFAOYSA-N | | 2-{[(acetylperoxy)sulfonyl]peroxy}-2-oxoethyl 2-amino-3-(2,3,4-trihydroxyphenyl)propanoate | 425.32 | 8.07e-01 g/l | 1.16 | -2.72 | InChI=1S/C13H15NO13S/c1-6(15)24-26-28(21,22)27-25-10(17)5-23-13(20)8(14)4-7-2-3-9(16)12(19)11(7)18/h2-3,8,16,18-19H,4-5,14H2,1H3 | CC(=O)OOS(=O)(=O)OOC(=O)COC(=O)C(N)CC1=C(O)C(O)=C(O)C=C1 | 6.611001198601312 | 8.85658956370022 | | Hydroxytyrosol / Virgin olive oil Secoiridoids / Olive oil (Poly)phenols | | Show Entry |
| Hydroxytyrosol 3'-sulfate | [2-hydroxy-5-(2-hydroxyethyl)phenyl] hydrogen sulfate | PHUB002387 | 2445 | 234.019809216 | C8H10O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | Hydroxytyrosol 3'-sulfuric acid; Hydroxytyrosol 3'-sulphuric acid | | BZTHVCCNFBAISK-UHFFFAOYSA-N | | [2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid | 234.22 | 4.78e+00 g/l | -1.21 | -1.69 | InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13) | OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1 | -2.416837994457273 | -2.1867541526885237 | | 3'-Hydroxytyrosol / Hydroxytyrosol | | Show Entry |
| Hydroxytyrosol 4'-sulfate | [2-hydroxy-4-(2-hydroxyethyl)phenyl] hydrogen sulfate | PHUB002388 | 2446 | 234.019809216 | C8H10O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | [2-hydroxy-4-(2-hydroxyethyl)phenyl] hydrogen sulfate; Hydroxy Tyrosol 4-Sulfate; Hydroxy Tyrosol 4-Sulfate | | VNPXBLBTQUFCHO-UHFFFAOYSA-N | 425408-51-1 | [2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid | 234.22 | 4.59e+00 g/l | -1.19 | -1.71 | InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13) | OCCC1=CC(O)=C(OS(O)(=O)=O)C=C1 | -2.4306243104442027 | -2.1855462663933127 | | Hydroxytyrosol | | Show Entry |
| Tyrosol glucuronide | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid | PHUB002389 | 2447 | 314.10016754 | C14H18O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | 4-(beta-D-Glucopyranuronosyloxy)benzeneethanol | | HEIHXCBRTPYOMU-BYNIDDHOSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid | 314.29 | 1.26e+01 g/l | -0.88 | -1.40 | InChI=1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 | [H][C@@]1(OC2=CC=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -2.4044069330392652 | 3.2753484531610715 | | Tyrosol | | Show Entry |
| Hydroxytyrosol 4'-glucuronide | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid | PHUB002390 | 2448 | 330.09508216 | C14H18O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Miscellaneous polyphenol metabolites | 3-Hydroxy-4-(beta-D-glucopyranuronosyloxy)benzeneethanol | | JMDNSUMWVYKARS-BYNIDDHOSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid | 330.289 | 1.54e+01 g/l | -0.79 | -1.33 | InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 | [H][C@@]1(OC2=C(O)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -2.4133022772388113 | 3.0845301171753214 | | Hydroxytyrosol | | Show Entry |
| Hydroxytyrosol 3'-glucuronide | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid | PHUB002391 | 2449 | 330.09508216 | C14H18O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | 2-(beta-D-Glucopyranuronosyloxy)-4-(2-hydroxyethyl)phenol; 4'-hydroxytyrosol-3'-glucuronide | | CPHMFZSEPDNJAZ-BYNIDDHOSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid | 330.289 | 1.70e+01 g/l | -0.82 | -1.29 | InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 | [H][C@@]1(OC2=C(O)C=CC(CCO)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -2.4113897508989384 | 3.172003877058046 | | 3'-Hydroxytyrosol / Hydroxytyrosol | | Show Entry |
| Asparaginyl valine | 2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid | PHUB002392 | 2450 | 231.121906039 | C9H17N3O4 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | Asn-Val; Asp-Val; asparaginylvaline; asparagylvaline | | KWBQPGIYEZKDEG-UHFFFAOYSA-N | | 2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-methylbutanoic acid | 231.252 | 7.64e-01 g/l | -2.94 | -2.48 | InChI=1S/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16) | CC(C)C(N=C(O)C(N)CC(O)=N)C(O)=O | 13.069512363713935 | -1.019142300397396 | | | | Show Entry |
| N-carbamoyl-2-amino-2-(4-hydroxyphenyl) acetic acid | 2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid | PHUB002393 | 2451 | 210.06405681 | C9H10N2O4 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | 2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid; alpha-((aminocarbonyl)amino)-4-hydroxy-; Benzeneacetic acid; N-carbamoyl-2-(p-hydroxyphenyl)glycine; p-hydroxyphenylhydantoic acid | | GSHIDXLOTQDUAV-UHFFFAOYSA-N | 72500-37-9 | 2-[(C-hydroxycarbonimidoyl)amino]-2-(4-hydroxyphenyl)acetic acid | 210.189 | 4.37e-01 g/l | 0.14 | -2.68 | InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15) | OC(=N)NC(C(O)=O)C1=CC=C(O)C=C1 | 14.089786630165063 | -1.3930752769571533 | | | | Show Entry |
| 2,6-dimethyl-2-(2-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran | 2-(2,6-dimethyl-3,4-dihydrochromen-2-yl)ethanol | PHUB002394 | 2452 | 206.13067982 | C13H18O2 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 2,6-Dimethyl-3,4-dihydro-2H-1-benzopyran-2-ethanol | | XYPZIMJRPNTDRA-UHFFFAOYSA-N | | 2-(2,6-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol | 206.285 | 2.40e-01 g/l | 2.88 | -2.93 | InChI=1S/C13H18O2/c1-10-3-4-12-11(9-10)5-6-13(2,15-12)7-8-14/h3-4,9,14H,5-8H2,1-2H3 | CC1=CC2=C(OC(C)(CCO)CC2)C=C1 | -2.4136636590550573 | 15.880512896536219 | | | | Show Entry |
| 2-aminophenol sulfate | (2-aminophenyl) hydrogen sulfate | PHUB002395 | 2453 | 189.009578883 | C6H7NO4S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | (2-aminophenyl) hydrogen sulfate; (2-aminophenyl)oxidanesulfonic acid; 2-aminophenol hydrogen sulfate; 2-aminophenyl hydrogen sulfate; Anilinbisulfat; o-aminophenol hydrogen sulfate; Phenol, 2-amino-, 1-(hydrogen sulfate); sulfuric acid mono-(2-aminophenyl ester) | | VSTZVCJQGSLNLL-UHFFFAOYSA-N | 40712-56-9 | (2-aminophenyl)oxidanesulfonic acid | 189.19 | 5.60e+00 g/l | -1.32 | -1.53 | InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10) | NC1=CC=CC=C1OS(O)(=O)=O | 2.5052670421808143 | -2.9103730806498582 | | | | Show Entry |
| Ergothioneine | (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate | PHUB002396 | 2454 | 229.088497909 | C9H15N3O2S | N-containing compounds | Amino acids | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | 2 Thiol L histidine betaine; 2-Thiol-L-histidine-betaine; Ergothioneine; Thioneine | | SSISHJJTAXXQAX-ZETCQYMHSA-N | 497-30-3 | (2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate | 229.3 | 5.94e-02 g/l | -1.72 | -3.68 | InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 | C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O | | 3.489266415614524 | | | | Show Entry |
| N-acetyl-S-(N-allylthiocarbamoyl)cysteine | (2R)-2-acetamido-3-(prop-2-enylcarbamothioylsulfanyl)propanoic acid | PHUB002397 | 2455 | 262.044584667 | C9H14N2O3S2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | Ac-ATC-Cys; N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine; N-acetyl-S-(N-allylthiocarbamoyl)cysteine | | DJFUZUUKZXAXBZ-ZETCQYMHSA-N | 87321-45-7 | (2R)-2-[(1-hydroxyethylidene)amino]-3-{[(prop-2-en-1-yl)thio(carbonoimidyl)]sulfanyl}propanoic acid | 262.34 | 1.09e-01 g/l | 1.44 | -3.38 | InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1 | [H][C@@](CSC(S)=NCC=C)(N=C(C)O)C(O)=O | 4.197951428734961 | 3.478116886840123 | | | | Show Entry |
| 3,5-dihydroxycinnamic acid | (E)-3-(3,5-dihydroxyphenyl)prop-2-enoic acid | PHUB002398 | 2456 | 180.042258738 | C9H8O4 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | 3-(3,5-Dihydroxyphenyl)-2-propenoic acid | | MFFCZSWTQMCKFP-OWOJBTEDSA-N | 127791-54-2 | (2E)-3-(3,5-dihydroxyphenyl)prop-2-enoic acid | 180.159 | 1.45e+00 g/l | 1.47 | -2.10 | InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1+ | [H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C(O)=O | -5.678551146790086 | 3.442603270513811 | | 3-(3,5-Dihydroxyphenyl)propanoic acid | | Show Entry |
| Tetrahydrothiophene | Thiolane | PHUB002399 | 2457 | 88.034671432 | C4H8S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | tetrahydrothiophene; THT, thiophene | | RAOIDOHSFRTOEL-UHFFFAOYSA-N | 110-01-0 | thiolane | 88.17 | 3.41e+00 g/l | 1.78 | -1.41 | InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 | C1CCSC1 | | | | | | Show Entry |
| 5-hexadecyl-1,3-Benzenediol | 5-hexadecylbenzene-1,3-diol | PHUB002400 | 2458 | 334.287180464 | C22H38O2 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | 1,3-Benzenediol, 5-hexadecyl-; 5-Hexadecylresorcinol | | FYXJKENJKALVIL-UHFFFAOYSA-N | 84765-48-0 | 5-hexadecylbenzene-1,3-diol | 334.544 | 2.40e-04 g/l | 8.50 | -6.15 | InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(24)18-20/h17-19,23-24H,2-16H2,1H3 | CCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | | | | Show Entry |
| N-(2-furoyl)glycine | 2-(furan-2-carbonylamino)acetic acid | PHUB002401 | 2459 | 169.037507709 | C7H7NO4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | furoylglycine | | KSPQDMRTZZYQLM-UHFFFAOYSA-N | 5657-19-2 | 2-[(furan-2-yl)formamido]acetic acid | 169.136 | 8.76e+00 g/l | 0.10 | -1.29 | InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) | OC(=O)CNC(=O)C1=CC=CO1 | -2.9694270763558905 | 3.342943262402008 | | | | Show Entry |
| Cyclo(isoleucyl-prolyl) | (3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione | PHUB002402 | 2460 | 210.136827828 | C11H18N2O2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | Cyclo L-Pro-L-Ile; Cyclo L-Pro-L-Ile (Fr. 1-5); Cyclo(Ile-Pro-); cyclo(isoleucyl-prolyl) | | ZDACRNZBFJOLTC-CIUDSAMLSA-N | | (3S,8aS)-3-[(2S)-butan-2-yl]-1-hydroxy-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one | 210.277 | 4.48e+00 g/l | 0.86 | -1.67 | InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1 | [H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C1=O | 1.4871335101646586 | 4.792985423959998 | | | | Show Entry |
| 3,7 dimethyluric acid | 3,7-dimethyl-9H-purine-2,6,8-trione | PHUB002403 | 2461 | 196.059640134 | C7H8N4O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione; 3,7-Dimethyl-2,6,8-trihydroxypurine; 3,7-dimethylate; 3,7-Dimethylate; 3,7-DMU; 3,7-DMU; 7-Dimethylate | | HMLZLHKHNBLLJD-UHFFFAOYSA-N | 13087-49-5 | 3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione | 196.166 | 9.62e+00 g/l | -0.61 | -1.31 | InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14) | CN1C(=O)NC2=C1C(=O)NC(=O)N2C | -6.024680278721663 | 8.12966218404884 | | Theobromine | | Show Entry |
| 5-acetyl-amino-6-amino-3-methyluracil | N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide | PHUB002404 | 2462 | 198.075290198 | C7H10N4O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide | | POQOTWQIYYNXAT-UHFFFAOYSA-N | 19893-78-8 | N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide | 198.182 | 2.50e+00 g/l | -1.05 | -1.90 | InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14) | CN1C(=O)NC(N)=C(NC(C)=O)C1=O | -4.511594458108112 | 9.756465524292572 | | Caffeine | | Show Entry |
| 5-acetylamino-6-formylamino-3-methyluracil | N-(6-formamido-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide | PHUB002405 | 2463 | 226.070204818 | C8H10N4O4 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 5-acetamido-6-formamido-3-methyluracil; AFMU; N-(6-formamido-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide | | RDZNZFGKEVDNPK-UHFFFAOYSA-N | 85438-96-6 | N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide | 226.192 | 5.34e-01 g/l | -0.74 | -2.63 | InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16) | CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O | -5.747201881980313 | 9.024399309758753 | | Caffeine / Cocoa purines | | Show Entry |
| Paraxanthine | 1,7-dimethyl-3H-purine-2,6-dione | PHUB002406 | 2464 | 180.064725514 | C7H8N4O2 | N-containing compounds | Alkaloids | Purines and pyrimidines | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 1,7-dimethyl-Xanthine; 1,7-Dimethylxanthine; p-Xanthine | | QUNWUDVFRNGTCO-UHFFFAOYSA-N | 611-59-6 | 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | 180.167 | 9.13e+00 g/l | -0.63 | -1.30 | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) | CN1C=NC2=C1C(=O)N(C)C(=O)N2 | -1.1015578750953714 | 10.909494476174363 | | Paraxanthine | | Show Entry |
| nootkatone 13,14-diol glucuronide | Not Available | PHUB002409 | 2467 | | C15H22O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| Dimethylamine | Not Available | PHUB002412 | 2470 | 45.057849229 | C2H7N | Not Available | Not Available | Not Available | N-containing compound metabolites | Amine metabolites | Not Available | di-methylamine; DMA; N-Methylmethanamine; N,N-Dimethylamine | | ROSDSFDQCJNGOL-UHFFFAOYSA-N | | dimethylamine | 45.085 | | | | InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 | CNC | 10.522579829086101 | | | | | Show Entry |
| 2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one glucuronide | Not Available | PHUB002413 | 2471 | | C15H17NO10 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | | | | | | | | | | | | | 2-Hydroxy-7-methoxy-1,4-benzoxazin-3-one | | Show Entry |
| N-(2hydroxyphenyl) acetamide glucuronide | Not Available | PHUB002414 | 2472 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| Hexahydrolactucin glucuronide | Not Available | PHUB002415 | 2473 | | C21H30O11 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | Hexahydrolactucin / 11β,13-dihydrolactucin | | Show Entry |
| Hexahydrolactucin | Not Available | PHUB002416 | 2474 | | C15H22O5 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | Lettuce | 11β,13-dihydrolactucin | | Show Entry |
| Hexahydrolactucin sulfate | Not Available | PHUB002417 | 2475 | | C15H22O8S | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | Hexahydrolactucin / 11β,13-dihydrolactucin | | Show Entry |
| Tetrahydrolactucin-glucuronide | Not Available | PHUB002418 | 2476 | | C21H28O11 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | Tetrahydrolactucin / 11β,13-dihydrolactucin | | Show Entry |
| Tetrahydrolactucin sulfate | Not Available | PHUB002419 | 2477 | | C15H20O8S | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | Tetrahydrolactucin / 11β,13-dihydrolactucin | | Show Entry |
| Tetrahydrolactucin | Not Available | PHUB002420 | 2478 | | C15H20O5 | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | Lettuce | Tetrahydrolactucin-glucuronide / Tetrahydrolactucin sulfate | | Show Entry |
| Tetrahydrolactucopicrin | Not Available | PHUB002421 | 2479 | | C23H26O7 | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | Lettuce | Tetrahydrolactucopicrin glucuronide | | Show Entry |
| Tetrahydrolactucopicrin glucuronide | Not Available | PHUB002422 | 2480 | | C29H34O13 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | Tetrahydrolactucopicrin / 11beta,13-dihydrolactucopicrin | | Show Entry |
| Feruloylquinic acid glucuronide | Not Available | PHUB002423 | 2481 | | C23H28O15 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Feruloylquinic acid | | Show Entry |
| Feruloylquinic acid | 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate | PHUB002424 | 2482 | 368.110732224 | C17H20O9 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | MOKUYUICRPXHER-UHFFFAOYSA-N | | 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate | 368.338 | 3.09e+00 g/l | 0.06 | -2.08 | InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-16(23)17(24)7-11(19)15(22)12(20)8-17/h2-6,11-12,15,18-20,22,24H,7-8H2,1H3 | COC1=C(O)C=CC(C=CC(=O)OC(=O)C2(O)CC(O)C(O)C(O)C2)=C1 | -3.231120879639778 | 9.863915231912367 | Coffee | Feruloylquinic acid glucuronide | | Show Entry |
| 5,3′,4′-trihydroxy-3-methoxy-6,7-methylendioxyflavone sulfate | Not Available | PHUB002425 | 2483 | | C17H12O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | | | | | | | | | | | | | | | Show Entry |
| Patuletin glucuronide sulfate-methyl | Not Available | PHUB002426 | 2484 | | C23H22O17S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | 3,5,7,3',4'-Pentahydroxy-6-methoxyflavone glucuronide sulfate methyl; 6-O-Methylquercetagetin glucuronide sulfate methyl | | | | | | | | | | | | | | | | Show Entry |
| Spinacetin sulfo-glucuronide | Not Available | PHUB002427 | 2485 | | C23H22O17S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | 3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone glucuronide sulfate | | | | | | | | | | | | | | | | Show Entry |
| 2-hydroxy-1,4-benzoxazin-3-one sulfate | Not Available | PHUB002428 | 2486 | | C8H7NO6S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | (3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid | | | | | | | | | | | | | | 2-Hydroxy-1,4-benzoxazin-3-one | | Show Entry |
| 2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one sulfate | Not Available | PHUB002429 | 2487 | | C9H9NO7S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| Synephrine glucuronide | Not Available | PHUB002430 | 2488 | | C15H21NO8 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Miscellaneous alkaloid metabolites | Analeptin glucuronide; Oxedrine glucuronide; p-Synephrine glucuronide; Parasympatol glucuronide; Sympaethamine glucuronide | | | | | | | | | | | | | | Synephrine | | Show Entry |
| Synephrine hydrogen sulfate | Not Available | PHUB002431 | 2489 | | C9H14NO5S | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Miscellaneous alkaloid metabolites | | | | | | | | | | | | | | | Synephrine | | Show Entry |
| 2-thiothiazolidine-4-carboxylic acid | (4R)-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid | PHUB002432 | 2490 | 162.976170753 | C4H5NO2S2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | (4R)-(-)-2-Thioxo-4-thiazolidinecarboxylic acid; (4R)-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid; (4R)-2-Thioxo-1,3-thiazolidine-4-carboxylic acid; Raphanusamic acid | | SQUOCHQOQMZGQP-REOHCLBHSA-N | 98169-56-3 | (4R)-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid | 163.21 | 2.64e+00 g/l | 0.94 | -1.79 | InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1 | [H][C@]1(CSC(S)=N1)C(O)=O | 0.4302857894759816 | 3.3899649321049816 | Broccoli | Glucoraphanin / Sulforaphane / Broccoli glucosinolates | | Show Entry |
| Calystegine B1 | (1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol | PHUB002433 | 2491 | 175.084457903 | C7H13NO4 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | N-containing compound metabolites | Alkaloid metabolites | Miscellaneous alkaloid metabolites | (1R,2S,3R,5S,6R)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,6-TETROL; 8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol; Calystegine B(1) | | BQFFLYRIKODYEN-CXNFULCWSA-N | 127414-86-2 | (1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol | 175.184 | 7.73e+02 g/l | -1.91 | 0.64 | InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1 | [H][C@@]1(O)C[C@]2(O)N[C@@]1([H])C[C@@]([H])(O)[C@]2([H])O | 8.47796595124574 | 12.169415574231909 | Potato | | | Show Entry |
| ethyl-1-(ethylthio)propyl disulfide | Not Available | PHUB002434 | 2492 | 196.041414037 | C7H16S3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 1-(ethyldisulfanyl)-1-ethylsulfanylpropane; Ethyl 1-(ethylthio)propyl disulfide; Ethyl 1-(ethylthio)propyl persulfide | | WWQMZZWQEKRNPT-UHFFFAOYSA-N | 183554-18-9 | 1-(ethyldisulfanyl)-1-(ethylsulfanyl)propane | 196.39 | 6.79e-02 g/l | 3.97 | -3.46 | InChI=1S/C7H16S3/c1-4-7(8-5-2)10-9-6-3/h7H,4-6H2,1-3H3 | CCSSC(CC)SCC | | | Red wine / White wine | | | Show Entry |
| Ferulic acid glucuronide | Hydroxymethoxycinnamic acid glucuronide | PHUB002435 | 2493 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Ferulic acid | | Show Entry |
| Ferulic acid sulfate | Hydroxymethoxycinnamic acid sulfate | PHUB002436 | 2494 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | | | Show Entry |
| Caffeic acid glucuronide | Hydroxycinnamic acid glucuronide | PHUB002437 | 2495 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Tomato (Poly)phenols | | Show Entry |
| Caffeic acid sulfate | Hydroxycinnamic acid sulfate | PHUB002438 | 2496 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Olive oil (Poly)phenols / Coffee Chlorogenic acids / Oat (Poly)phenols / Tomato (Poly)phenols / Caffeic acid | | Show Entry |
| Methylferulic acid | 4',3'-Dimethoxycinnamic acid | PHUB002439 | 2497 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| isoFeruloylglycine | 4'-Methoxy-3'-hydroxycinnamoyl-glycine | PHUB002440 | 2498 | 251.079372523 | C12H13NO5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | ROFFPTNCRNGTKU-HWKANZROSA-N | | 2-[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamido]acetic acid | 251.238 | 3.99e-01 g/l | 1.58 | -2.80 | InChI=1S/C12H13NO5/c1-18-10-4-2-8(6-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+ | COC1=CC=C(\C=C\C(=O)NCC(O)=O)C=C1O | -0.7105485173539761 | 3.314301700889211 | | Rosemary tea (poly)phenols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| 3-Caffeoylquinic acid lactone-sulfate | 3-Caffeoylquinic acid lactone-sulfate | PHUB002441 | 2499 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| 4-Caffeoylquinic acid lactone-sulfate | 4-Caffeoylquinic acid lactone-sulfate | PHUB002442 | 2500 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| 3-Caffeoylquinic acid-sulfate | 3-Caffeoylquinic acid-sulfate | PHUB002443 | 2501 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| 4-Caffeoylquinic acid-sulfate | 4-Caffeoylquinic acid-sulfate | PHUB002444 | 2502 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| 3,3'-Dimethoxyrosmarinic acid-4-glucuronide | 3,3'-Dimethoxyrosmarinic acid-4-glucuronide | PHUB002445 | 2503 | 564.147905582 | C26H28O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | QWLCNXJGAYZNNA-WFTSJXPJSA-N | | (2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 564.496 | 2.42e-01 g/l | 1.56 | -3.37 | InChI=1S/C26H28O14/c1-36-15-6-4-13(9-14(15)27)11-18(24(32)33)38-19(28)8-5-12-3-7-16(17(10-12)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)C=C1 | -3.6868279760638365 | 2.8597672452123315 | | Rosemary tea (poly)phenols / Rosmarinic acid | | Show Entry |
| 3'-Methoxyrosmarinic acid-4'-glucuronide | 3'-Methoxyrosmarinic acid-4'-glucuronide | PHUB002446 | 2504 | 550.132255517 | C25H26O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | QQXXOLVNYOBFIO-SZFBBADZSA-N | | (6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 550.469 | 3.35e-01 g/l | 1.75 | -3.22 | InChI=1S/C25H26O14/c1-36-15-6-3-12(9-16(15)38-25-21(31)19(29)20(30)22(39-25)24(34)35)10-17(23(32)33)37-18(28)7-4-11-2-5-13(26)14(27)8-11/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19?,20?,21?,22?,25+/m0/s1 | COC1=C(O[C@@H]2OC(C(O)C(O)C2O)C(O)=O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)C=C1 | -3.6868279769341314 | 2.8462721532305855 | | Rosemary tea (poly)phenols / Rosmarinic acid | | Show Entry |
| 3',4-Dimethoxyrosmarinic acid | 3',4-Dimethoxyrosmarinic acid | PHUB002448 | 2506 | 388.115817604 | C20H20O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | WVIPLXKSOYZOJL-MOTZXUDYSA-N | | (2S)-3-(3-hydroxy-4-methoxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid | 388.372 | 2.97e-02 g/l | 3.03 | -4.12 | InChI=1S/C20H20O8/c1-26-16-6-3-12(9-14(16)21)5-8-19(23)28-18(20(24)25)11-13-4-7-17(27-2)15(22)10-13/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+/t18-/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(OC)C=C2)C(O)=O)C=C1 | -4.5868641309269345 | 3.194158677999744 | | Rosemary tea (poly)phenols / Rosmarinic acid | | Show Entry |
| 3,4'-Dimethoxyrosmarinic acid-4-glucuronide | 3,4'-Dimethoxyrosmarinic acid-4-glucuronide | PHUB002449 | 2507 | 564.147905582 | C26H28O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | MVKONXXEUMPSKW-WFTSJXPJSA-N | | (2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 564.496 | 2.47e-01 g/l | 1.55 | -3.36 | InChI=1S/C26H28O14/c1-36-16-10-13(3-6-14(16)27)11-18(24(32)33)38-19(28)8-5-12-4-7-15(17(9-12)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1 | COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)=C1 | -3.6868279760638365 | 2.8597680256817437 | | Rosemary tea (poly)phenols / Rosmarinic acid | | Show Entry |
| 3',4'-Dimethoxyphenylpropanoic acid | 3',4'-Dimethoxyphenylpropanoic acid | PHUB002451 | 2509 | 210.089208931 | C11H14O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | Dihydrodimethoxycinnamic acid | | LHHKQWQTBCTDQM-UHFFFAOYSA-N | | 3-(3,4-dimethoxyphenyl)propanoic acid | 210.229 | 6.82e-01 g/l | 1.84 | -2.49 | InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13) | COC1=C(OC)C=C(CCC(O)=O)C=C1 | -4.592337728059554 | 4.05127548403869 | | Coffee Chlorogenic acids | | Show Entry |
| 3-Dihydroferuloylquinic acid | 3-Dihydroferuloylquinic acid | PHUB002452 | 2510 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| 5-Dihydroferuloylquinic acid | 5-Dihydroferuloylquinic acid | PHUB002453 | 2511 | 368.147117733 | C18H24O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | AXKVXNAEJCHSEK-BQUDOFGOSA-N | | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[3-(3-methoxy-4-methylphenyl)propanoyl]oxy}cyclohexane-1-carboxylic acid | 368.382 | 1.84e+00 g/l | 0.15 | -2.30 | InChI=1S/C18H24O8/c1-10-3-4-11(7-13(10)25-2)5-6-15(20)26-14-9-18(24,17(22)23)8-12(19)16(14)21/h3-4,7,12,14,16,19,21,24H,5-6,8-9H2,1-2H3,(H,22,23)/t12-,14-,16-,18+/m1/s1 | COC1=C(C)C=CC(CCC(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=C1 | -3.2318165673658075 | 3.4224792952928698 | | Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| Dihydrocoumaroylquinic acid | Dihydrocoumaroylquinic acid | PHUB002454 | 2512 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| 3-Dihydrocaffeoylquinic acid | 3-Dihydrocaffeoylquinic acid | PHUB002455 | 2513 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| 4-Dihydrocaffeoylquinic acid | 4-Dihydrocaffeoylquinic acid | PHUB002456 | 2514 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| 5-Dihydrocaffeoylquinic acid | 5-Dihydrocaffeoylquinic acid | PHUB002457 | 2515 | 356.110732224 | C16H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | RLGFSACCIOSKQS-NCZKRNLISA-N | | (1S,3R,4R,5R)-3-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid | 356.327 | 4.24e+00 g/l | -0.23 | -1.92 | InChI=1S/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1 | O[C@@H]1C[C@](O)(C[C@@H](OC(=O)CCC2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O | -3.2318165673658075 | 3.4040520429071566 | | Coffee Chlorogenic acids | | Show Entry |
| Caffeoylquinic acid lactone sulfate | Caffeoylquinic acid lactone sulfate | PHUB002458 | 2516 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids / Yerba mate Chlorogenic acids | | Show Entry |
| Dihydrocaffeoylquinic acid-glucuronide | Dihydrocaffeoylquinic acid-glucuronide | PHUB002459 | 2517 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| Coumaroyl quinic acid | Coumaroyl quinic acid | PHUB002460 | 2518 | 338.10016754 | C16H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | SQGGFUJWLVAPFS-PZXRGUMJSA-N | | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 338.312 | | | | InChI=1S/C16H18O8/c17-10-3-1-2-9(6-10)4-5-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b5-4+/t11-,12-,14-,16+/m1/s1 | O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=CC(O)=C2)[C@@H]1O)C(O)=O | -3.2318239809154075 | 3.3406302943561035 | | Coumaroyl quinic acid | | Show Entry |
| Feruloylquinic lactone glucuronide | Feruloylquinic lactone glucuronide | PHUB002461 | 2519 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| Hydroxymethoxycinnamic acid | Hydroxymethoxycinnamic acid | PHUB002462 | 2520 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Cyanidin-3-glucoside | | Show Entry |
| 3-(3′-Hydroxyphenyl)propionic acid-glucuronide | 3-(Phenyl)propanoic acid-3’-glucuronide | PHUB002463 | 2521 | 342.09508216 | C15H18O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | YFLHDBYZUJBQGB-UHFFFAOYSA-N | | 6-[3-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 342.3 | 5.92e+00 g/l | -0.21 | -1.76 | InChI=1S/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22) | OC1C(O)C(OC2=CC=CC(CCC(O)=O)=C2)OC(C1O)C(O)=O | -3.686826762246161 | 3.20927014815792 | | Coffee Chlorogenic acids | | Show Entry |
| Syringic acid-4-sulfate | 3,5-Dimethoxy-benzoic acid-4-sulfate | PHUB002464 | 2522 | 278.009638456 | C9H10O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | RUXRRHGJTRVOSL-UHFFFAOYSA-N | | 3,5-dimethoxy-4-(sulfooxy)benzoic acid | 278.23 | 2.25e+00 g/l | -0.51 | -2.09 | InChI=1S/C9H10O8S/c1-15-6-3-5(9(10)11)4-7(16-2)8(6)17-18(12,13)14/h3-4H,1-2H3,(H,10,11)(H,12,13,14) | COC1=CC(=CC(OC)=C1OS(O)(=O)=O)C(O)=O | -4.639736036453197 | -2.5503563684396466 | | Coffee Chlorogenic acids | | Show Entry |
| Trimethoxycinnamic acid-sulfate | Trimethoxycinnamic acid-sulfate | PHUB002465 | 2523 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| Coumaroylquinic lactone-glucuronide | Coumaroylquinic lactone-glucuronide | PHUB002466 | 2524 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| Catechol-sulfate | Hydroxybenzene-sulfate | PHUB002467 | 2525 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| Methylcatechol-sulfate | Methoxybenzene-sulfate | PHUB002468 | 2526 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | | | | | | | | | | | | | | | Coffee Chlorogenic acids | | Show Entry |
| 4-Caffeoylquinic-1,5-lactone | 4-Caffeoylquinic-1,5-lactone | PHUB002471 | 2529 | 336.084517475 | C16H16O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | 4-Caffeoyl-1,5-quinolactone | | BMSNCTFPYHTXGU-JUHZACGLSA-N | | (1S,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | 336.296 | 2.71e+00 g/l | 0.20 | -2.09 | InChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5,11-12,14,17-19,22H,6-7H2/b4-2+/t11-,12-,14-,16+/m1/s1 | O[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1 | -3.2468774105273144 | 9.208140363085006 | | Coffee Chlorogenic acids | | Show Entry |
| 5-Caffeoylquinic acid-3'-sulfate | 5-Caffeoylquinic acid-3'-sulfate | PHUB002472 | 2530 | 434.051897194 | C16H18O12S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | BCBXERYNRBHRDJ-PKDAUIPSSA-N | | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 434.37 | 4.09e+00 g/l | -1.00 | -2.03 | InChI=1S/C16H18O12S/c17-9-3-1-8(5-11(9)28-29(24,25)26)2-4-13(19)27-12-7-16(23,15(21)22)6-10(18)14(12)20/h1-5,10,12,14,17-18,20,23H,6-7H2,(H,21,22)(H,24,25,26)/b4-2+/t10-,12-,14-,16+/m1/s1 | O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(O)C=C2)[C@@H]1O)C(O)=O | -3.2318239809154075 | -2.342285196124075 | | Coffee Chlorogenic acids | | Show Entry |
| 5-Caffeoylquinic acid-4'-sulfate | 5-Caffeoylquinic acid-4'-sulfate | PHUB002473 | 2531 | 434.051897194 | C16H18O12S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | CIGLQYYFCGRIAU-PKDAUIPSSA-N | | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 434.37 | 3.77e+00 g/l | -0.96 | -2.06 | InChI=1S/C16H18O12S/c17-9-5-8(1-3-11(9)28-29(24,25)26)2-4-13(19)27-12-7-16(23,15(21)22)6-10(18)14(12)20/h1-5,10,12,14,17-18,20,23H,6-7H2,(H,21,22)(H,24,25,26)/b4-2+/t10-,12-,14-,16+/m1/s1 | O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)[C@@H]1O)C(O)=O | -3.2318239809154075 | -2.352446732380796 | | Coffee Chlorogenic acids | | Show Entry |
| 5-Feruloylquinic acid-4'-glucuronide | 5-Feruloylquinic acid-4'-glucuronide | PHUB002476 | 2534 | 544.142820202 | C23H28O15 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | KKMJZCBCSVPNGY-HWKANZROSA-N | | 6-[(5-carboxy-2,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 544.462 | 5.18e+00 g/l | -0.63 | -2.02 | InChI=1S/C23H28O15/c1-35-11-6-9(2-4-10(11)24)3-5-14(25)36-12-7-23(34,22(32)33)8-13(15(12)26)37-21-18(29)16(27)17(28)19(38-21)20(30)31/h2-6,12-13,15-19,21,24,26-29,34H,7-8H2,1H3,(H,30,31)(H,32,33)/b5-3+ | COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)=C1 | -3.6865005117013996 | 2.8563176300697823 | | Coffee Chlorogenic acids | | Show Entry |
| 5-Feruloylquinic acid-4'-sulfate | 5-Feruloylquinic acid-4'-sulfate | PHUB002477 | 2535 | 448.067547258 | C17H20O12S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | ZQYQAAFXWGTKPA-HWKANZROSA-N | | 1,4-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(sulfooxy)cyclohexane-1-carboxylic acid | 448.4 | 4.32e+00 g/l | -0.60 | -2.02 | InChI=1S/C17H20O12S/c1-27-11-6-9(2-4-10(11)18)3-5-14(19)28-12-7-17(23,16(21)22)8-13(15(12)20)29-30(24,25)26/h2-6,12-13,15,18,20,23H,7-8H2,1H3,(H,21,22)(H,24,25,26)/b5-3+ | [H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OC1CC(O)(CC(OS(O)(=O)=O)C1O)C(O)=O | -3.623284278152768 | -1.9309533988681187 | | Coffee Chlorogenic acids | | Show Entry |
| Drupanin | 3-prenyl-4-hydroxycinnamic acid | PHUB002481 | 2539 | 232.109944375 | C14H16O3 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 3-prenyl-4-hydroxycinnamic acid | | HZKNHDLUFBYIQN-VMPITWQZSA-N | | (2E)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid | 232.279 | 5.19e-02 g/l | 3.29 | -3.65 | InChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)/b8-5+ | CC(C)=CCC1=C(O)C=CC(\C=C\C(O)=O)=C1 | -6.006350569688726 | 3.7650695607819817 | | drupanin-4-O-β-D-glucuronide / Drupanin | | Show Entry |
| Capillartemisin A | Capillartemisin A | PHUB002482 | 2540 | 316.167459253 | C19H24O4 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid; Capillartemisin A | | HEFPIIHDRLNTDN-JBFPSKHUSA-N | 85819-52-9 | (2E)-3-{4-hydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(3-methylbut-2-en-1-yl)phenyl}prop-2-enoic acid | 316.397 | 4.94e-03 g/l | 3.97 | -4.81 | InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+ | CC(C)=CCC1=C(O)C(C\C=C(/C)CO)=CC(\C=C\C(O)=O)=C1 | -2.7258007175741605 | 3.74106636967165 | | Capillartemisin A | | Show Entry |
| artepillin C-4-O-β-D-glucuronide | Artepillin C-4'-glucuronide | PHUB002483 | 2541 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | | | | | | | | | | | | | Artepillin C / Propolis (Poly)phenols | | Show Entry |
| Guaiacol sulfate | 2-Methoxybenzene-1-sulfate | PHUB002488 | 2546 | 204.009244532 | C7H8O5S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | ASHYAXWNZMCQPW-UHFFFAOYSA-N | | (2-methoxyphenyl)oxidanesulfonic acid | 204.2 | | | | InChI=1S/C7H16O4S/c1-11-6-4-2-3-5-7(6)12(8,9)10/h6-10H,2-5H2,1H3 | COC1=C(OS(O)(=O)=O)C=CC=C1 | -4.9176657354695115 | -2.2794163475347817 | | Coffee Chlorogenic acids | | Show Entry |
| Guaiacol glucuronide | 2-Methoxybenzene-1-glucuronide | PHUB002489 | 2547 | 300.084517475 | C13H16O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | HCERDGUTZJYILQ-UHFFFAOYSA-N | | | 300.263 | | | | InChI=1S/C13H22O8/c1-19-6-4-2-3-5-7(6)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h6-11,13-16H,2-5H2,1H3,(H,17,18) | COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1 | | | | Coffee Chlorogenic acids | | Show Entry |
| Hesperetin-7-O-glucoside | Not Available | PHUB002491 | 2549 | 464.131861593 | C22H24O11 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | Hesperetin-7-glucoside | | ADSYMQORONDIDD-KTTVMXGCSA-N | | | 464.423 | 1.32e+00 g/l | 0.14 | -2.54 | InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15?,17-,19-,20+,21-,22-/m1/s1 | COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 | | | | Hesperetin | | Show Entry |
| adlupulone | Not Available | PHUB002492 | 2550 | 414.277009704 | C26H38O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | QXPOWGXRDUFAQW-UHFFFAOYSA-N | 28374-71-2 | | 414.586 | 8.12e-03 g/l | 4.42 | -4.71 | InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3 | CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O | | | Beer | | | Show Entry |
| Cohumulone | Not Available | PHUB002493 | 2551 | 348.193674002 | C20H28O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 3,5,6-Trihydroxy-2-isobutanoyl-4,6-diprenyl-2,4-cyclohexadien-1-one; 3,5,6-Trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-2,4-cyclohexadien-1-one. | | DRSITEVYZGOOQG-UHFFFAOYSA-N | 142628-20-4 | | 348.439 | 1.65e-01 g/l | 1.97 | -3.33 | InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3 | CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O | | | Beer | | | Show Entry |
| Adhumulone | Not Available | PHUB002495 | 2553 | 362.209324066 | C21H30O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 3,5,6-Trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(2-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one | | LDXMPKMQIKGJFN-UHFFFAOYSA-N | 1128114-86-2 | | 362.466 | 1.30e-01 g/l | 2.24 | -3.45 | InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3 | CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O | | | Beer | | | Show Entry |
| colupulone | Not Available | PHUB002496 | 2554 | 400.261359639 | C25H36O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 3,5-Dihydroxy-4,6,6-tris(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-2,4-cyclohexadien-1-one | | UNCDMWKTFLUPHZ-UHFFFAOYSA-N | 468-27-9 | | 400.559 | 1.05e-02 g/l | 4.10 | -4.58 | InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3 | CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O | | | Beer | | | Show Entry |
| cis-isohumulone | Not Available | PHUB002498 | 2556 | 362.209324066 | C21H30O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | (+)-cis-isohumulone | | QARXXMMQVDCYGZ-YCRPNKLZSA-N | | | 362.466 | 7.25e-02 g/l | 2.49 | -3.70 | InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1 | CC(C)CC(=O)C1=C(O)[C@@](O)([C@@H](CC=C(C)C)C1=O)C(=O)CC=C(C)C | | | Beer | | | Show Entry |
| trans-isohumulone | Not Available | PHUB002499 | 2557 | 348.23005951 | C21H32O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | POFRHKDUZOOOAR-KKSFZXQISA-N | | (4S,5R)-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-en-1-yl)cyclopent-2-en-1-one | 348.483 | 5.36e-02 g/l | 3.30 | -3.81 | InChI=1S/C21H32O4/c1-13(2)8-7-11-21(25)16(10-9-14(3)4)19(23)18(20(21)24)17(22)12-15(5)6/h8-9,15-16,24-25H,7,10-12H2,1-6H3/t16-,21-/m0/s1 | CC(C)CC(=O)C1=C(O)[C@](O)(CCC=C(C)C)[C@@H](CC=C(C)C)C1=O | -3.646008634187567 | 1.7747003794838416 | Beer | | | Show Entry |
| cis-humulinic acid | Not Available | PHUB002500 | 2558 | 266.151809188 | C15H22O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | PPIJHFDNRWNWJU-LNUXAPHWSA-N | | (4R)-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclopent-2-en-1-one | 266.337 | 1.29e+00 g/l | 1.82 | -2.32 | InChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,18-19H,6-7H2,1-4H3/t10?,14-/m1/s1 | CC(C)CC(=O)C1=C(O)[C@H](O)C(CC=C(C)C)C1=O | -3.4954374333487084 | 1.8214230723220943 | Beer | | | Show Entry |
| trans-isohumulinic acid | Not Available | PHUB002501 | 2559 | 266.151809188 | C15H22O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | PPIJHFDNRWNWJU-SBNLOKMTSA-N | | (4S)-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclopent-2-en-1-one | 266.337 | 1.29e+00 g/l | 1.82 | -2.32 | InChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,18-19H,6-7H2,1-4H3/t10?,14-/m0/s1 | CC(C)CC(=O)C1=C(O)[C@@H](O)C(CC=C(C)C)C1=O | -3.4954374333487084 | 1.8214230723220943 | Beer | | | Show Entry |
| Hulupone | Not Available | PHUB002502 | 2560 | 332.198759382 | C20H28O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | YDAFVJGIRJZGKB-UHFFFAOYSA-N | 468-62-2 | 4-hydroxy-2,2-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopent-4-ene-1,3-dione | 332.44 | 2.46e-02 g/l | 3.18 | -4.13 | InChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,22H,9-11H2,1-6H3 | [#6]-[#6](-[#6])-[#6]-[#6](=O)-[#6]-1=[#6](-[#8])-[#6](=O)C([#6]\[#6]=[#6](/[#6])-[#6])([#6]\[#6]=[#6](/[#6])-[#6])[#6]-1=O |c:6| | -6.271970445206039 | 3.329422850466304 | Beer | | | Show Entry |
| Luputrione | Not Available | PHUB002503 | 2561 | 336.23005951 | C20H32O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | HBLQVNYTMAIJTL-UHFFFAOYNA-N | | 2,4-dihydroxy-3,3-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopentan-1-one | 336.472 | 2.65e-01 g/l | 2.70 | -3.10 | InChI=1/C20H32O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,16,18-19,23-24H,9-11H2,1-6H3 | CC(C)CC(=O)C1C(O)C(CC=C(C)C)(CC=C(C)C)C(O)C1=O | -3.23312417515791 | 8.746571574033199 | Beer | | | Show Entry |
| desmethylxanthohumol | Not Available | PHUB002504 | 2562 | 340.131073744 | C20H20O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 3-(4-Hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propen-1-one | | FUSADYLVRMROPL-UXBLZVDNSA-N | 115063-39-3 | | 340.375 | 1.08e-02 g/l | 3.53 | -4.50 | InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+ | CC(C)=CCC1=C(O)C=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O | | | Beer | | | Show Entry |
| Phloretin-2'-O-glucoside | Not Available | PHUB002505 | 2563 | 422.121296908 | C20H22O10 | Polyphenols | Flavonoids | Dihydrochalcones | Not Available | Not Available | Not Available | | | YXBXUTMROSSOKN-UHFFFAOYNA-N | | 1-{2,4-dihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]phenyl}-3-(4-hydroxyphenyl)propan-1-one | 422.386 | 2.00e+00 g/l | 0.51 | -2.32 | InChI=1/C20H22O10/c21-10-4-1-9(2-5-10)3-6-12(23)15-13(24)7-11(22)8-14(15)29-20-18(27)16(25)17(26)19(28)30-20/h1-2,4-5,7-8,16-22,24-28H,3,6H2 | OC1OC(OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)C(O)C(O)C1O | -3.711791307798203 | 7.869467364453195 | Cider | | | Show Entry |
| 5-hydroxymethyl-2-furaldehyde | Not Available | PHUB002506 | 2564 | 126.031694053 | C6H6O3 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 5-hydroxymethylfurfural | | NOEGNKMFWQHSLB-UHFFFAOYSA-N | 67-47-0 | | 126.111 | 3.11e+01 g/l | -0.17 | -0.61 | InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 | [H]C(=O)C1=CC=C(CO)O1 | | | Whisky | | | Show Entry |
| 3-O-Caffeoyl-1,5-quinide | Not Available | PHUB002511 | 2569 | 336.084517475 | C16H16O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | FXXATDNXMJKMSF-DUXPYHPUNA-N | | 1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | 336.296 | 2.75e+00 g/l | 0.19 | -2.09 | InChI=1/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(19)23-11-6-16(22)7-12(14(11)20)24-15(16)21/h1-5,11-12,14,17-18,20,22H,6-7H2/b4-2+ | [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1CC2(O)CC(OC2=O)C1O | -3.6038730570917594 | 9.208105557869851 | Coffee | | | Show Entry |
| 4-O-Caffeoyl-1,5-quinide | Not Available | PHUB002512 | 2570 | 336.084517475 | C16H16O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | BMSNCTFPYHTXGU-DUXPYHPUNA-N | | 1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | 336.296 | 2.71e+00 g/l | 0.20 | -2.09 | InChI=1/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5,11-12,14,17-19,22H,6-7H2/b4-2+ | [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1C2CC(O)(CC1O)C(=O)O2 | -3.2468774105273144 | 9.208140363085006 | Coffee | | | Show Entry |
| 1,3-trans-Tetrahydroxyphenylindan | Not Available | PHUB002513 | 2571 | 272.104858995 | C16H16O4 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | MZUDWHMQONDZTO-JUMNBNQXNA-N | | (1S)-1-(3,4-dihydroxyphenyl)-3-methyl-2,3-dihydro-1H-indene-5,6-diol | 272.3 | 5.42e-02 g/l | 2.49 | -3.70 | InChI=1/C16H16O4/c1-8-4-11(9-2-3-13(17)14(18)5-9)12-7-16(20)15(19)6-10(8)12/h2-3,5-8,11,17-20H,4H2,1H3/t8?,11-/s2 | CC1C[C@H](C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1 | -6.259063655824907 | 9.146848750852715 | Coffee | | | Show Entry |
| 1,3-cis-Tetrahydroxyphenylindan | Not Available | PHUB002514 | 2572 | 272.104858995 | C16H16O4 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | MZUDWHMQONDZTO-JUMNBNQXNA-N | | (1R)-1-(3,4-dihydroxyphenyl)-3-methyl-2,3-dihydro-1H-indene-5,6-diol | 272.3 | 5.42e-02 g/l | 2.49 | -3.70 | InChI=1/C16H16O4/c1-8-4-11(9-2-3-13(17)14(18)5-9)12-7-16(20)15(19)6-10(8)12/h2-3,5-8,11,17-20H,4H2,1H3/t8?,11-/s2 | CC1C[C@@H](C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1 | -6.259063655824907 | 9.146848750852715 | Coffee | | | Show Entry |
| Nicotinic acid | Nicotinic acid | PHUB002515 | 2573 | 123.032028405 | C6H5NO2 | N-containing compounds | Miscellaneous N-containing compounds | Miscellaneous N-containing compounds | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | 3-carboxylpyridine; 3-pyridinecarboxylic acid; anti-pellagra vitamin; m-pyridinecarboxylic acid; Niacin; pyridine-3-carboxylic acid; Vitamin B3; β-pyridinecarboxylic acid | | PVNIIMVLHYAWGP-UHFFFAOYSA-N | 59-67-6 | pyridine-3-carboxylic acid | 123.111 | 8.31e+01 g/l | 0.29 | -0.17 | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) | OC(=O)C1=CC=CN=C1 | 3.083410443267494 | 3.8954508324300074 | Coffee | Nicotinic acid | | Show Entry |
| 1,2-Dimethylpyridinium | Not Available | PHUB002517 | 2575 | 108.080775746 | C7H10N | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | UMZDENILBZKMFY-UHFFFAOYSA-N | | 1,2-dimethylpyridin-1-ium | 108.163 | 3.84e-02 g/l | -3.30 | -3.57 | InChI=1S/C7H10N/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3/q+1 | CC1=CC=CC=[N+]1C | | | Coffee | | | Show Entry |
| Furfuryl mercaptan | 2-Furanmethanethiol | PHUB002518 | 2576 | 114.013935987 | C5H6OS | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 2-(Mercaptomethyl)furan; 2-Furanmethanethiol; 2-Furfuryl mercaptan | | ZFFTZDQKIXPDAF-UHFFFAOYSA-N | 98-02-2 | | 114.16 | 5.01e-01 g/l | 1.68 | -2.36 | InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2 | SCC1=CC=CO1 | | | Coffee | | | Show Entry |
| 3-Hydroxy-4,5-dimethylfuran-2-one | Not Available | PHUB002519 | 2577 | 128.047344118 | C6H8O3 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 3-Hydroxy-4,5-dimethyl-2(5H)-furanone; 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one; sotolone | | UNYNVICDCJHOPO-UHFFFAOYNA-N | | 3-hydroxy-4,5-dimethyl-2,5-dihydrofuran-2-one | 128.127 | 2.18e+02 g/l | -0.14 | 0.23 | InChI=1/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3 | CC1OC(=O)C(O)=C1C | -3.0517646399019753 | 8.545224050591615 | Coffee | | | Show Entry |
| 2-Ethyl-3,5-dimethypyrazine | Not Available | PHUB002520 | 2578 | 136.100048394 | C8H12N2 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | JZBCTZLGKSYRSF-UHFFFAOYSA-N | | 2-ethyl-3,5-dimethylpyrazine | 136.198 | 2.15e+01 g/l | 1.59 | -0.80 | InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 | CCC1=C(C)N=C(C)C=N1 | 2.0188851388263607 | | Coffee | | | Show Entry |
| Isovaleraldehyde | Not Available | PHUB002521 | 2579 | 86.073164942 | C5H10O | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 3-methylbutanal; 3-methylbutyraldehyde; Isoamyl aldehyde; Isopentaldehyde; Isovaleral | | YGHRJJRRZDOVPD-UHFFFAOYSA-N | 590-86-3 | | 86.134 | 1.70e+01 g/l | 1.29 | -0.71 | InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 | [H]C(=O)CC(C)C | -6.950085545908737 | 18.302571478581456 | Coffee | | | Show Entry |
| Kahweofuran | Not Available | PHUB002522 | 2580 | 140.029586052 | C7H8OS | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 2,3-Dihydro-6-methylthieno[2,3-c]furan; 4-Methyl-3-oxa-6-thiabicyclo[3.3.0]octa-1,4-diene | | WQOKVCDOEDFSAJ-UHFFFAOYSA-N | 26693-24-3 | | 140.2 | 2.91e-01 g/l | 2.30 | -2.68 | InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3 | CC1=C2SCCC2=CO1 | -2.705758759069871 | | Coffee | | | Show Entry |
| Cyclo(pro-ile) | Not Available | PHUB002523 | 2581 | 196.121177763 | C10H16N2O2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | | | XHSJAENZJRHKAH-UHFFFAOYNA-N | | 3-propyl-octahydropyrrolo[1,2-a]pyrazine-1,4-dione | 196.25 | 1.09e+02 g/l | -0.09 | -0.26 | InChI=1/C10H16N2O2/c1-2-4-7-10(14)12-6-3-5-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13) | CCCC1NC(=O)C2CCCN2C1=O | -3.588652962634753 | 11.405348038728444 | Coffee | | | Show Entry |
| Cyclo(pro-leu) | Not Available | PHUB002524 | 2582 | 210.136827828 | C11H18N2O2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | Cyclo(leucylprolyl); Gancidin W; Hexahydro-3-(2-methylpropyl)pyrrolo[1,2a]pyrazine-1,4-dione | | SZJNCZMRZAUNQT-UHFFFAOYNA-N | 5654-86-4, 2873-36-1 | | 210.277 | 4.46e+01 g/l | 0.21 | -0.67 | InChI=1/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) | CC(C)CC1NC(=O)C2CCCN2C1=O | | | Coffee | | | Show Entry |
| Cyclo(pro-phe) | Not Available | PHUB002525 | 2583 | 244.121177763 | C14H16N2O2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Cyclo(phenylalanylprolyl); Hexahydro-3-(phenylmethyl)pyrrolo[1,2-a]pyrazine-1,4-dione; Phenylalanylproline anhydride | | QZBUWPVZSXDWSB-UHFFFAOYNA-N | 14705-60-3 | 3-benzyl-octahydropyrrolo[1,2-a]pyrazine-1,4-dione | 244.294 | 2.92e+00 g/l | 0.60 | -1.92 | InChI=1/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17) | O=C1NC(CC2=CC=CC=C2)C(=O)N2CCCC12 | -4.042930894130713 | 11.28093034444007 | Coffee | | | Show Entry |
| Cyclo(pro-pro) | 1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione | PHUB002526 | 2584 | 194.105527699 | C10H14N2O2 | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | cyclo-(prolyl-prolyl); Octahydro-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione,; octahydro-dipyrrolo(1,2-a-1',2'-d)pyrazine-5,10-dione; Prolinanhydrid; proline diketopiperazine; Prolylproline anhydride | | BKASXWPLSXFART-UHFFFAOYNA-N | 6708-06-1 | 1,7-diazatricyclo[7.3.0.0^{3,7}]dodecane-2,8-dione | 194.234 | | | | InChI=1/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2 | O=C1C2CCCN2C(=O)C2CCCN12 | -3.639356249779403 | 19.602194775585776 | Coffee | | | Show Entry |
| Feniculin | Not Available | PHUB002527 | 2585 | 202.1357652 | C14H18O | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | JGELFJUQMIUNOO-PLNGDYQASA-N | 78259-41-3 | 1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene | 202.297 | 1.87e-02 g/l | 4.76 | -4.03 | InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4- | C\C=C/C1=CC=C(OCC=C(C)C)C=C1 | -4.857531052651331 | | Star anise | | | Show Entry |
| Matesaponin 2 | 3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-α-L-arabinopyranoside], 28-O-β-D-glucopyranosyl ester | PHUB002528 | 2586 | 1058.566159789 | C53H86O21 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | 3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-α | | ZGNBKNDOCCHRSM-UHFFFAOYNA-N | 164178-27-2 | | 1059.25 | 3.97e-01 g/l | 1.42 | -3.43 | InChI=1/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3 | CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O | | | Mate | | | Show Entry |
| Matesaponin 3 | 3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-α-L-arabinopyranoside], 28-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl] ester | PHUB002529 | 2587 | 1074.561074409 | C53H86O22 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | Araliasaponin X | | OOTPRIVIWDPPAS-UHFFFAOYNA-N | 164178-28-3 | | 1075.249 | 4.96e-01 g/l | 0.65 | -3.34 | InChI=1/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)38(62)35(59)28(72-47)21-69-44-39(63)36(60)33(57)26(18-54)70-44)17-16-51(6)24(32(53)23(22)2)8-9-30-50(5)13-12-31(49(3,4)29(50)11-14-52(30,51)7)73-45-42(66)43(25(56)20-68-45)74-46-40(64)37(61)34(58)27(19-55)71-46/h8,22-23,25-47,54-66H,9-21H2,1-7H3 | CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | | | Mate | | | Show Entry |
| Matesaponin 4 | 3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-α-L-arabinopyranoside], 28-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl] ester | PHUB002530 | 2588 | 1220.618983211 | C59H96O26 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | KIDKFTVXSGGWRY-UHFFFAOYNA-N | 164178-29-4 | | 1221.391 | 1.04e+00 g/l | 0.55 | -3.07 | InChI=1/C59H96O26/c1-23-11-16-59(54(75)85-52-46(74)42(70)38(66)30(81-52)22-77-49-43(71)40(68)36(64)28(19-60)79-49)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(84-50-44(72)39(67)35(63)25(3)78-50)47(27(62)21-76-53)83-51-45(73)41(69)37(65)29(20-61)80-51/h9,23-25,27-53,60-74H,10-22H2,1-8H3 | CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |c:9| | | | Mate | | | Show Entry |
| Orientin | Not Available | PHUB002532 | 2590 | 448.100561464 | C21H20O11 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | PLAPMLGJVGLZOV-VPRICQMDSA-N | 28608-75-5 | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one | 448.38 | 2.18e+00 g/l | 0.34 | -2.31 | InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C(O)=C1 | -2.9791926292654134 | 6.172660635500586 | Rooibos tea | | | Show Entry |
| 1-methyluric acid | 1-methyluric acid | PHUB002533 | 2591 | 182.043990069 | C6H6N4O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | | | QFDRTQONISXGJA-UHFFFAOYSA-N | 708-79-2 | 1-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione | 182.139 | 3.23e+00 g/l | -1.15 | -1.75 | InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) | CN1C(=O)NC2=C(NC(=O)N2)C1=O | -6.168799154143619 | 7.671819121930137 | | Caffeine / Cocoa purines / Theophylline / Coffee purines | | Show Entry |
| 1,7-dimethyluricacid | 1,7-dimethyluricacid | PHUB002534 | 2592 | 196.059640134 | C7H8N4O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | | | NOFNCLGCUJJPKU-UHFFFAOYSA-N | 33868-03-0 | 1,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione | 196.166 | 8.49e+00 g/l | -0.81 | -1.36 | InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) | CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2 | -5.916247147951594 | 8.15845663955767 | | Caffeine / Cocoa purines / Theobromine / Coffee purines | | Show Entry |
| 3-methylxanthine | 3-methylxanthine | PHUB002535 | 2593 | 166.049075449 | C6H6N4O2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 2,6-Dihydroxy-3-methylpurine; 3,9-Dihydro-3-methyl-1H-purine-2,6-dione | | GMSNIKWWOQHZGF-UHFFFAOYSA-N | 1076-22-8 | 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | 166.14 | 1.27e+01 g/l | -0.46 | -1.12 | InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) | CN1C2=C(NC=N2)C(=O)NC1=O | -0.7602900334586413 | 7.856556089951798 | | Caffeine / Theobromine / Theophylline / Cocoa purines | | Show Entry |
| 7-methylxanthine | 7-methylxanthine | PHUB002536 | 2594 | 166.049075449 | C6H6N4O2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 3,7-dihydro-7-methyl-1H-purine-2,6-dione; 7-Methylxanthin; 7-methylxanthine; Heteroxanthin; Heteroxanthine | | PFWLFWPASULGAN-UHFFFAOYSA-N | 552-62-5 | 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | 166.14 | 7.00e+00 g/l | -0.59 | -1.38 | InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) | CN1C=NC2=C1C(=O)NC(=O)N2 | -1.084258672310568 | 9.275646253683671 | | Caffeine / Cocoa purines / Theobromine / Coffee purines | | Show Entry |
| 7-methyluric acid | 7-methyluricacid | PHUB002538 | 2596 | 182.043990069 | C6H6N4O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 7-Methylate; 7-Methylic acid | | YHNNPKUFPWLTOP-UHFFFAOYSA-N | | | 182.139 | 3.71e+00 g/l | -1.03 | -1.69 | InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) | CN1C(=O)NC2=C1C(=O)NC(=O)N2 | | | | Caffeine / Cocoa purines / Theobromine | | Show Entry |
| 3-Methyluric acid | 3-Methyluric acid | PHUB002539 | 2597 | 182.043990069 | C6H6N4O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 3-Methyl-2,6,8-trioxopurine; 3-Methyl-7,9-dihydro-3H-purine-2,6,8-trione; 3-Methylate; 3-Methylic acid; 3-Methylurate; 4,9-dihydro-3-Methyl-1H-purine-2,6,8(3H)-trione | | ODCYDGXXCHTFIR-UHFFFAOYSA-N | 605-99-2 | 3-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione | 182.139 | 3.79e+00 g/l | -1.04 | -1.68 | InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13) | CN1C2=C(NC(=O)N2)C(=O)NC1=O | -6.27719813085581 | 7.662614418431495 | | Caffeine | | Show Entry |
| 6-Amino-5(N-methylformylamino)-1-methyluracil | Not Available | PHUB002540 | 2598 | 198.075290198 | C7H10N4O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | | | QIZKPABLZVWFOE-UHFFFAOYSA-N | | N-(6-amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylformamide | 198.182 | | | | InChI=1S/C7H10N4O3/c1-10(3-12)4-5(8)11(2)7(14)9-6(4)13/h3H,8H2,1-2H3,(H,9,13,14) | CN(C=O)C1=C(N)N(C)C(=O)NC1=O | -3.976166792183044 | 8.90922217321443 | | Caffeine / Theobromine | | Show Entry |
| 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil | 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil | PHUB002541 | 2599 | 198.075290198 | C7H10N4O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | | | ZNDGAXCBZGSJGU-UHFFFAOYSA-N | | N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamide | 198.182 | 1.09e+01 g/l | -1.66 | -1.26 | InChI=1S/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12) | CN1C(=O)N(C)C(=O)C(NC=O)=C1N | -3.9510378438645817 | 12.561728624444427 | | Caffeine / Cocoa purines | | Show Entry |
| Cyanidin-3-O-galactoside | Not Available | PHUB002544 | 2602 | 449.107837916 | C21H21O11 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | Cyanidin-3-galactoside | | RKWHWFONKJEUEF-UHFFFAOYSA-O | | | 449.387 | 6.04e-01 g/l | 0.98 | -2.90 | InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1 | O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO | | | Blueberry / Cranberry / Mango | Cyanidin 3-O-galactoside / Cyanidin-3-O-galactoside | | Show Entry |
| Maclurin | Not Available | PHUB002545 | 2603 | 262.047738042 | C13H10O6 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | (3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone,; 2,3',4,4',6-Pentahydroxybenzophenone; Laguncurin; Moringerbic acid | | XNWPXDGRBWJIES-UHFFFAOYSA-N | 519-34-6 | | 262.217 | 3.82e-01 g/l | 1.69 | -2.84 | InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H | Oc1cc(O)c(C(=O)c2ccc(O)c(O)c2)c(O)c1 | | | Mango | | | Show Entry |
| Iriflophenone | Not Available | PHUB002546 | 2604 | 246.052823422 | C13H10O5 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | (4-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone; 2,4,4',6-Tetrahydroxybenzophenone; Iriflopheone | | AOJWDTJDEGSHOA-UHFFFAOYSA-N | 52591-10-3 | 2-(4-hydroxybenzoyl)benzene-1,3,5-triol | 246.218 | 3.20e-01 g/l | 2.11 | -2.89 | InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H | OC1=CC=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1O | -6.3307677401925835 | 6.90738249995495 | Mango | | | Show Entry |
| 5-(12-Heptadecenyl)-resorcinol | Not Available | PHUB002547 | 2605 | 346.287180464 | C23H38O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 5-(heptadec-12-enyl)resorcinol | | KDUIMXINOLVPCT-WAYWQWQTSA-N | 103462-06-2 | | 346.555 | 1.64e-04 g/l | 8.74 | -6.32 | InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5- | CCCC\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1 | | 9.359032641624808 | Mango | | | Show Entry |
| Aloe-emodin | Not Available | PHUB002550 | 2608 | 270.052823422 | C15H10O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione; 1,8-Dihydroxy-3-hydroxymethylanthraquinone; 3-(Hydroxymethyl)chrysazin; Aloeemodin; Rhabarberone | | YDQWDHRMZQUTBA-UHFFFAOYSA-N | 481-72-1 | | 270.24 | 3.01e-01 g/l | 2.39 | -2.95 | InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 | OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 | | | rhubarb | | | Show Entry |
| Emodin | 1,3,8-Trihydroxy-6-methylanthraquinone | PHUB002551 | 2609 | 270.052823422 | C15H10O5 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 1,3,8-trihydroxy-6-methyl-9,10-anthracenedione; 1,3,8-trihydroxy-6-methyl-9,10-anthraquinone | | RHMXXJGYXNZAPX-UHFFFAOYSA-N | 518-82-1 | 1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione | 270.24 | 2.22e-01 g/l | 2.66 | -3.09 | InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 | Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 | -5.359786679140307 | 7.286292674874626 | Garden rhubarb / rhubarb | | | Show Entry |
| Chrysophanol | 1,8-Dihydroxy-3-methylanthraquinone | PHUB002552 | 2610 | 254.057908802 | C15H10O4 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | 1,8-dihydroxy-3-methyl-9,10-anthracenedione; 3-methylchrysazin; Chrysophanic acid; chrysophanol | | LQGUBLBATBMXHT-UHFFFAOYSA-N | 481-74-3 | 1,8-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione | 254.241 | 1.25e-01 g/l | 3.08 | -3.31 | InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 | Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 | -5.64676034239525 | 7.940475575263968 | Garden rhubarb / rhubarb | | | Show Entry |
| Rhein | 4,5-Dihydroxyanthraquinone-2-carboxylic acid | PHUB002553 | 2611 | 284.032087978 | C15H8O6 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid; Chrysazin-3-carboxylic acid | | FCDLCPWAQCPTKC-UHFFFAOYSA-N | 478-43-3 | 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid | 284.223 | 2.14e-01 g/l | 2.18 | -3.12 | InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) | OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 | -5.646915529565238 | 3.3987740112758105 | Garden rhubarb / rhubarb | | | Show Entry |
| N-Methylpyridinium | N-Methylpyridinium | PHUB002554 | 2612 | 94.065125682 | C6H8N | N-containing compounds | Miscellaneous N-containing compounds | Miscellaneous N-containing compounds | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | 1-Methylpyridinium; 1-Methylpyridinium chloride; 1-Methylpyridinium iodide; 1-Methylpyridinium mu-iodotetraiododimercurate (1-); N-Methylpyridinium | | PQBAWAQIRZIWIV-UHFFFAOYSA-N | 694-56-4 | 1-methylpyridin-1-ium | 94.136 | 1.37e-01 g/l | -3.66 | -2.98 | InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1 | C[N+]1=CC=CC=C1 | | | Coffee | N-Methylpyridinium | | Show Entry |
| Nicotinamide | Nicotinamide | PHUB002556 | 2614 | 122.048012821 | C6H6N2O | N-containing compounds | Miscellaneous N-containing compounds | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | 3-carbamoylpyridine; 3-pyridinecarboxamide; m-(aminocarbonyl)pyridine; niacin; Niacinamide; niamide; nicotine amide; nicotinic acid amide; vitamin B3; vitamin PP; β-pyridinecarboxamide | | DFPAKSUCGFBDDF-UHFFFAOYSA-N | 98-92-0 | pyridine-3-carboxamide | 122.127 | 5.01e+01 g/l | -0.45 | -0.39 | InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) | NC(=O)C1=CC=CN=C1 | 3.634895404358332 | 13.385761887715242 | Coffee | Nicotinamide / N-Methylnicotinamide / 2-pyridone-5-carboxamide | | Show Entry |
| N-Methyl-4-pyridone-5-carboxamide | N-Methyl-4-pyridone-5-carboxamide | PHUB002557 | 2615 | 152.058577506 | C7H8N2O2 | Not Available | Not Available | Not Available | N-containing compounds | Miscellaneous N-containing compounds | Miscellaneous N-containing compounds | 1-Methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide; 1-Methyl-4-pyridone-3-carboximide; 1-Methyl-4-pyridone-5-carboxamide; 1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide; 3-(Aminocarbonyl)-1-methyl-4(1H)-pyridone; 3-Pyridinecarboxamide, 1,4-dihydro-1-methyl-4-oxo-; 5-Aminocarbonyl-1-methyl-4(1H)-pyridone; N-methyl-4-pyridone-3-carboxamide; n-methyl-4-pyridone-5-carboxamide; N'-Methyl-4-pyridone-5-carboxamide; N'-Methyl-4-pyridone-5-carboxamide; N1-Methyl-4-pyridone-5-carboxamide | | KTLRWTOPTKGYQY-UHFFFAOYSA-N | 769-49-3 | 1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide | 152.153 | 1.15e+02 g/l | -1.02 | -0.12 | InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11) | CN1C=CC(=O)C(=C1)C(N)=O | -1.101877609805792 | 15.726987756581185 | Coffee | Coffee pyrimidines / N-Methyl-4-pyridone-5-carboxamide | | Show Entry |
| N-methyl-2-pyridone-5-carboxamide | N-methyl-2-pyridone-5-carboxamide | PHUB002558 | 2616 | 152.058577506 | C7H8N2O2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 1-Methyl-5-carboxylamide-2-pyridone; N-Methyl-2-pyridone-5-carboxamide; N'-methyl-2-pyridone-5-carboxamide; N'Methyl-2-pyridone-5-carboxamide; N(1)-Methyl-2-pyridone-5-carboxamide | | JLQSXXWTCJPCBC-UHFFFAOYSA-N | 701-44-0 | 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide | 152.153 | 4.14e+01 g/l | -0.96 | -0.57 | InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11) | CN1C=C(C=CC1=O)C(N)=O | -0.3324703046859154 | 15.931644734638628 | Coffee | Coffee pyrimidines | | Show Entry |
| Nicotinamide-N-oxide | nicotinamide-N-oxide | PHUB002559 | 2617 | 138.042927441 | C6H6N2O2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 1-Oxide-(8ci)-nicotinamide; 1-Oxide-3-pyridinecarboxamide; 1-Oxide-nicotinamide; 1-oxo-1Λ⁵-pyridine-3-carboximidate; 1-Oxy-nicotinamide; Nicotinamide 1-oxide; Nicotinamide N1-oxide | | USSFUVKEHXDAPM-UHFFFAOYSA-N | 1986-81-8 | 3-carbamoylpyridin-1-ium-1-olate | 138.126 | 3.66e+00 g/l | -1.08 | -1.58 | InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9) | NC(=O)C1=C[N+]([O-])=CC=C1 | -1.6368319407176661 | 12.328672584543126 | | Nicotinamide-N-oxide | | Show Entry |
| N-methyl-2-pyridone-5-carboxylic acid | N-methyl-2-pyridone-5-carboxylic acid | PHUB002560 | 2618 | 153.042593089 | C7H7NO3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid; 1-methyl-6-oxopyridine-3-carboxylic acid; 1-methyl-6-oxopyridine-3-carboxylic acid; Nudifloric acid | | RGZCKPXTNJAWMR-UHFFFAOYSA-N | 3719-45-7 | 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid | 153.137 | 3.63e+01 g/l | 0.05 | -0.62 | InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11) | CN1C=C(C=CC1=O)C(O)=O | -3.3712490379361437 | 3.275573064942554 | | N-methyl-2-pyridone-5-carboxylic acid | | Show Entry |
| 3-O-p-Coumaroylquinic acid | Not Available | PHUB002562 | 2620 | 338.10016754 | C16H18O8 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | BMRSEYFENKXDIS-UHFFFAOYSA-N | 1899-30-5 | 1,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 338.312 | 3.92e+00 g/l | 0.13 | -1.94 | InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22) | OC1CC(O)(CC(OC(=O)\C=C/c2ccc(O)cc2)C1O)C(O)=O | -3.2318239809154075 | 3.359492048541407 | Apple / Apricot / Carrot | | | Show Entry |
| Myrtillin | Not Available | PHUB002564 | 2622 | 500.0721538 | C21H21ClO12 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | Delphinidin-3-glucoside | | ZJWIIMLSNZOCBP-BTTVDUMLSA-N | 6906-38-3 | | 500.84 | 8.54e-01 g/l | 0.93 | -2.77 | InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1 | [Cl-].OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | | | Adzuki bean / Bilberry / Pomegranate | | | Show Entry |
| S-Methyl cysteine sulphoxide | Not Available | PHUB002565 | 2623 | 151.030314328 | C4H9NO3S | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | ZZLHPCSGGOGHFW-AYVZIKERNA-N | 23315-24-4 | (2S)-2-amino-3-methanesulfinylpropanoic acid | 151.18 | 5.04e+01 g/l | -2.56 | -0.48 | InChI=1/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/s2 | CS(=O)C[C@@H](N)C(O)=O | 8.448660956659266 | 1.6094919180576202 | Garlic / Onion / red onion | | | Show Entry |
| cyanidin-3-O-(6"-malonyl)laminaribioside | Not Available | PHUB002566 | 2624 | 697.161055263 | C30H33O19 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | RLENKWQMUNAYFI-IYKPOLGQNA-O | | | 697.574 | 1.30e+00 g/l | 0.83 | -2.75 | InChI=1/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22-,23-,24+,25-,26-,28+,29+,30-/s2 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | | | red onion | | | Show Entry |
| S1-propenyl cysteine sulfoxide | Not Available | PHUB002567 | 2625 | 177.045964392 | C6H11NO3S | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | OKYHUOHBRKWCQJ-JCWMGCRXNA-N | | (2S)-2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid | 177.22 | 1.96e+01 g/l | -1.82 | -0.96 | InChI=1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/s2 | C\C=C\S(=O)C[C@@H](N)C(O)=O | 8.437867218515805 | 1.837072825666763 | Onion / red onion | | | Show Entry |
| N-Caffeoyl-3-O-hydroxytyrosine | Not Available | PHUB002568 | 2626 | 359.100501891 | C18H17NO7 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid; (S)-form, N-(3,4-Dihydroxy-E-cinnamoyl); Clovamide; trans-Clovamide | | GPZFXSWMDFBRGS-UXONFWTHSA-N | 53755-02-5 | | 359.334 | 8.15e-02 g/l | 2.02 | -3.64 | InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1 | OC(=O)[C@@H](NC(=O)/C=C/C1=CC(O)=C(O)C=C1)CC2=CC(O)=C(O)C=C2 | | | Cocoa / Cocoa bean | | | Show Entry |
| Chamaemeloside | Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside] | PHUB002569 | 2627 | 576.147905582 | C27H28O14 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | | | WWGLAVUKYJELNJ-XVNLUTQYSA-N | | | 576.507 | 3.98e-01 g/l | 1.04 | -3.16 | InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)/t19?,23-,24+,25?,26-,27?/m1/s1 | CC(O)(CC(O)=O)CC(=O)OCC1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)[C@@H](O)[C@@H]1O | | | Roman camomile | | | Show Entry |
| N-Cinnamyol-L-aspartic acid | Not Available | PHUB002570 | 2628 | 263.079372523 | C13H13NO5 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | DAHASNDSDHUIRW-VOTSOKGWNA-N | | 2-[(2E)-3-phenylprop-2-enamido]butanedioic acid | 263.249 | 1.80e-01 g/l | 1.02 | -3.16 | InChI=1/C13H13NO5/c15-11(7-6-9-4-2-1-3-5-9)14-10(13(18)19)8-12(16)17/h1-7,10H,8H2,(H,14,15)(H,16,17)(H,18,19)/b7-6+ | OC(=O)CC(NC(=O)\C=C\C1=CC=CC=C1)C(O)=O | -0.6976515357780935 | 3.6145661653780463 | Cocoa / Cocoa bean | | | Show Entry |
| N-Caffeoyl-L-glutamic acid | Not Available | PHUB002571 | 2629 | 309.084851827 | C14H15NO7 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | PRCRWIWEDONYKC-GORDUTHDNA-N | | 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]pentanedioic acid | 309.274 | 4.42e-01 g/l | 1.40 | -2.85 | InChI=1/C14H15NO7/c16-10-4-1-8(7-11(10)17)2-5-12(18)15-9(14(21)22)3-6-13(19)20/h1-2,4-5,7,9,16-17H,3,6H2,(H,15,18)(H,19,20)(H,21,22)/b5-2+ | OC(=O)CCC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O | -0.5859837785199308 | 3.1932174718663857 | Cocoa / Cocoa bean | | | Show Entry |
| Axillarin-4'-O-glucuronide | Not Available | PHUB002572 | 2630 | 522.100955388 | C23H22O14 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | 3',4',5,7-Tetrahydroxy-3,6-dimethoxyflavone; 4'-O-β-D-Glucuronopyranoside; Axillarin 4'-glucuronide; Spinatoside | | YIDAQAJEKNRLJS-QJAHINBCSA-N | 65039-74-9 | | 522.415 | 1.32e+00 g/l | 1.48 | -2.60 | InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1 | O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3OC)C(O)=C(OC)C(O)=C4)C(O)=O | -3.686827975281591 | 2.972222395546826 | Spinach | | | Show Entry |
| Spinacetin 3-gentiobioside | Not Available | PHUB002573 | 2631 | 670.174514255 | C29H34O18 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 3-O-[β-D-Glucopyranosyl-(1→6)-β-D-glucopyranoside]; 3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone; Spinacetin-3-O-gentiobioside | | ZZNVCZGRNCQHCQ-VGVXESMJSA-N | 101021-29-8 | | 670.573 | 3.76e+00 g/l | -0.31 | -2.25 | InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14?,15?,17-,18-,21+,22?,23?,24?,28-,29-/m1/s1 | O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO | | | Spinach | | | Show Entry |
| Graveobioside A | Not Available | PHUB002574 | 2632 | 580.142820202 | C26H28O15 | Polyphenols | Flavonoids | Miscellaneous flavonoids | Not Available | Not Available | Not Available | 3',4',5,7-Tetrahydroxyflavone; 7-O-[D-Apiofuranosyl-(1→2)-β-D-glucopyranoside]; 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6- | | YSXNEFJASLJGTK-YRCFQSNFSA-N | 63808-23-1 | | 580.495 | 1.77e+00 g/l | -0.17 | -2.52 | InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 | O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC[C@@](O)([C@H]5O)CO | | | | | | Show Entry |
| Protodioscin | Not Available | PHUB002575 | 2633 | 1048.545424345 | C51H84O22 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | Furost-5-ene-3,22,26-triol; (3β,22R,25R)-form, 3-O-[α-L-Rhamnopyranosyl-(1→2)-[α-L-rhamnopyranosyl-; Saponin C | | LVTJOONKWUXEFR-UEZXSUPNSA-N | 55056-80-9 | | 1049.211 | 8.96e-01 g/l | -0.22 | -3.07 | InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 | [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | | | Asparagus | | | Show Entry |
| 2,15,17-tridecarboxy-2,3-dehydro-neobetanin | Not Available | PHUB002576 | 2634 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | | | | | | | | | | | | | Neobetanin / Betanin | | Show Entry |
| 17-decarboxy-isobetanidin | Not Available | PHUB002578 | 2636 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | | | | | | | | | | | | | Betanidin | | Show Entry |
| 2-decarboxy-betanidin | Not Available | PHUB002579 | 2637 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | | | | | | | | | | | | | Betanidin / 2-decarboxy-betanidin | | Show Entry |
| Docosahexaenoic acid | Not Available | PHUB002581 | 2639 | 328.24023027 | C22H32O2 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 4,7,10,13,16,19-Docosahexaenoic acid; DHA | | MBMBGCFOFBJSGT-UHFFFAOYSA-N | 2091-24-9 | docosa-4,7,10,13,16,19-hexaenoic acid | 328.496 | 1.86e-04 g/l | 6.83 | -6.25 | InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24) | CC\C=C/C\C=C/C\C=C\C\C=C/C\C=C/C\C=C/CCC(O)=O | | 4.8854984143453795 | Avocado | | | Show Entry |
| Persenone A | Not Available | PHUB002582 | 2640 | 378.277009704 | C23H38O4 | Miscellaneous phytochemicals | Fatty acids and lipids | Not Available | Not Available | Not Available | Not Available | (5E,12Z,15Z)-2-Hydroxy-4-oxo-5,12,15-henicosatrien-1-yl acetate; 1,2-Dihydroxy-5,12,15-heneicosatrien-4-one; (2ξ,5E,12Z,15Z)-form, 1-Ac; 5,6-Didehydropersin | | YLWJMUPPJKELEC-GQQAEKEGSA-N | 215117-03-6 | (5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trien-1-yl acetate | 378.553 | 2.88e-04 g/l | 6.04 | -6.12 | InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+ | CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O | -3.124722545134475 | 14.254857491616347 | Avocado | | | Show Entry |
| Persenone B | Not Available | PHUB002583 | 2641 | 354.277009704 | C21H38O4 | Miscellaneous phytochemicals | Fatty acids and lipids | Not Available | Not Available | Not Available | Not Available | 1,2-Dihydroxy-5-heneicosen-4-one; (2ξ,5E)-form, 1-Ac; 2-Hydroxy-4-oxononadeca-5-en-1-yl-acetate | | DSLYZXQQSWFUHY-FOCLMDBBSA-N | 215117-09-2 | (5E)-2-hydroxy-4-oxononadec-5-en-1-yl acetate | 354.531 | 5.78e-04 g/l | 6.14 | -5.79 | InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h15-16,21,24H,3-14,17-18H2,1-2H3/b16-15+ | CCCCCCCCCCCCC\C=C\C(=O)CC(O)COC(C)=O | -3.124722545134475 | 14.25485749161544 | Avocado | | | Show Entry |
| Limonin Glucoside | Not Available | PHUB002584 | 2642 | 650.257456032 | C32H42O14 | Terpenoids | Triterpenoids | Limonoids | Not Available | Not Available | Not Available | Glucosyl-limonin; Limonin 17-beta-D-glucopyranoside; Limonin 17-beta-D-glucoside; limonin 17-β-D-glucoside; β-D-glucosyl-limonin | | FYIKIBQJAJRKQM-LECQIBCFSA-N | 123564-61-4 | | 650.674 | 1.01e+00 g/l | 1.07 | -2.81 | InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15?,16?,17?,19?,21?,22?,23?,24?,25?,27?,29-,30-,31+,32+/m0/s1 | CC1(C)OC2CC(=O)OC[C@@]22C1CC(=O)[C@]1(C)C2CC[C@@](C)(C(OC2OC(CO)C(O)C(O)C2O)C2=COC=C2)[C@@]11OC1C(O)=O | | | Citrus fruits and Juices / Grapefruit / Mandarin orange (Clementine, Tangerine) / Sweet orange | Limonin | | Show Entry |
| Ginsenosides | Not Available | PHUB002585 | 2643 | | | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | | | | | | | | | | | | Ginseng | Ginsenoside C / Ginsenoside Rd / Ginsenoside F2 / Ginsenoside Rg3 | | Show Entry |
| Coffee pyrimidines | Not Available | PHUB002588 | 2646 | | | N-containing compounds | Alkaloids | Purines and pyrimidines | Not Available | Not Available | Not Available | | | | | | | | | | | | | | Coffee | N-Methylnicotinamide / N-Methyl-4-pyridone-5-carboxamide / N-methyl-2-pyridone-5-carboxamide / N1-methyl-nicotinamide | | Show Entry |
| N1-methyl-nicotinamide | N1-methyl-nicotinamide | PHUB002590 | 2648 | 137.070939338 | C7H9N2O | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | 1-Methyl nicotinamide; 1-Methylnicotinamide cation; 3-(Aminocarbonyl)-1-methylpyridinium; N'-methylnicotinamide; Trigonellinamide | | LDHMAVIPBRSVRG-UHFFFAOYSA-O | 3106-60-3 | 3-carbamoyl-1-methylpyridin-1-ium | 137.161 | 7.25e-01 g/l | -3.72 | -2.38 | InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 | C[N+]1=CC=CC(=C1)C(N)=O | -1.5296412362667111 | 12.235695069277828 | | Coffee pyrimidines | | Show Entry |
| 5-Pentadecenylresorcinol | (Z)-5-(pentadec-8-en-1-yl)benzene-1,3-diol | PHUB002591 | 2649 | 318.255880335 | C21H34O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | Bilobol; Cardol monoene; Resorcinol, 5-(8-pentadecenyl)-, (Z)-; Trifurcatol A2 | | TUGAUFMQYWZJAB-FPLPWBNLSA-N | 22910-86-7 | 5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol | 318.501 | 3.32e-04 g/l | 8.00 | -5.98 | InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7- | CCCCCC\C=C/CCCCCCCC1=CC(O)=CC(O)=C1 | -5.665057916048886 | 9.359032641616453 | | | | Show Entry |
| 5-Pentadecadienylresorcinol | 5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol | PHUB002592 | 2650 | 316.24023027 | C21H32O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | Cardoldiene | | UFMJCOLGRWKUKO-UTOQUPLUSA-N | 79473-25-9 | 5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol | 316.485 | 5.83e-04 g/l | 7.76 | -5.73 | InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7- | CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1 | -5.665057916048886 | 9.359032641616453 | | | | Show Entry |
| Cocoa purines | Not Available | PHUB002593 | 2651 | | | N-containing compounds | Alkaloids | Purines and pyrimidines | Not Available | Not Available | Not Available | | | | | | | | | | | | | | Cocoa | Theophylline / 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil / 7-methylxanthine / 5-acetylamino-6-formylamino-3-methyluracil / 1,7-dimethyluricacid / 7-methyluric acid / 1-methyluric acid / 1-methylxanthine / 3-methylxanthine / Paraxanthine | | Show Entry |
| Coffee purines | Not Available | PHUB002594 | 2652 | | | N-containing compounds | Alkaloids | Purines and pyrimidines | Not Available | Not Available | Not Available | | | | | | | | | | | | | | Green/roasted coffee | Paraxanthine / 1-methyluric acid / 1,7-dimethyluricacid / 7-methylxanthine / Theophylline / 1-methylxanthine | | Show Entry |
| Ascorbigen | Not Available | PHUB002595 | 2653 | 305.089937207 | C15H15NO6 | N-containing compounds | Miscellaneous N-containing compounds | Miscellaneous N-containing compounds | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | (3S,3aR,6S,6aS)-3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one | | OMSJCIOTCFHSIT-KNUOEEMSSA-N | 8075-98-7 | (3aS,6S,6aR)-3,3a,6-trihydroxy-3-[(1H-indol-3-yl)methyl]-hexahydrofuro[3,2-b]furan-2-one | 305.286 | 7.79e+00 g/l | 0.49 | -1.59 | InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1 | [H][C@]12OC(=O)C(O)(CC3=CNC4=CC=CC=C34)[C@@]1(O)OC[C@@H]2O | -3.57983291781895 | 9.645034586919447 | | | | Show Entry |
| Tetrahydrodaidzein | Not Available | PHUB002596 | 2654 | 258.089208931 | C15H14O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | YOSDNAMJVOLJKI-UHFFFAOYSA-N | | 3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol | 258.273 | 1.82e-01 g/l | 1.82 | -3.15 | InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,15-18H,8H2 | OC1C(COC2=CC(O)=CC=C12)C1=CC=C(O)C=C1 | -3.3011826075856727 | 9.322156502798963 | | | | Show Entry |
| 5-Hydroxyequol | Not Available | PHUB002597 | 2655 | 258.089208931 | C15H14O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | QUQOSUMQYPIQFW-UHFFFAOYSA-N | | 3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol | 258.273 | 8.79e-02 g/l | 2.18 | -3.47 | InChI=1S/C15H14O4/c16-11-3-1-9(2-4-11)10-5-13-14(18)6-12(17)7-15(13)19-8-10/h1-4,6-7,10,16-18H,5,8H2 | OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1 | -4.865608198141828 | 9.42712506530985 | | | | Show Entry |
| 3'-Hydroxygenistein | Not Available | PHUB002598 | 2656 | 286.047738042 | C15H10O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | IOYHCQBYQJQBSK-UHFFFAOYSA-N | | 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | 286.239 | 1.40e-01 g/l | 2.64 | -3.31 | InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H | OC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1 | -5.345712117805731 | 6.544300500099932 | | Genistein | | Show Entry |
| 6-Hydroxygenistein | Not Available | PHUB002599 | 2657 | 286.047738042 | C15H10O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | HDXSEWOOSVMREY-UHFFFAOYSA-N | | 5,6,7-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | 286.239 | 1.64e-01 g/l | 2.71 | -3.24 | InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-11-5-10(17)14(19)15(20)12(11)13(9)18/h1-6,16-17,19-20H | OC1=CC=C(C=C1)C1=COC2=C(C(O)=C(O)C(O)=C2)C1=O | -5.330926485602976 | 6.724163382173995 | | Genistein | | Show Entry |
| 8-hydroxy-genistein | Not Available | PHUB002600 | 2658 | 286.047738042 | C15H10O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | ZKZCRGBCWBCSNJ-UHFFFAOYSA-N | | 5,7,8-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | 286.239 | 1.64e-01 g/l | 2.68 | -3.24 | InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-15-12(13(9)19)10(17)5-11(18)14(15)20/h1-6,16-18,20H | OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2O)C1=O | -5.401301405682368 | 6.760615765501105 | | Genistein | | Show Entry |
| Genistein-4',7-disulfate | Not Available | PHUB002601 | 2659 | 429.96645349 | C15H10O11S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | OIWNCXQGSYSVIR-UHFFFAOYSA-N | | {5-hydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxidanesulfonic acid | 430.35 | 9.18e-02 g/l | -0.70 | -3.67 | InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23) | OC1=CC(OS(O)(=O)=O)=CC2=C1C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1 | -5.35071105221511 | -2.885922275391735 | | Genistein | | Show Entry |
| Hydroxytyrosol 4′-glucuronide | Not Available | PHUB002602 | 2660 | 330.09508216 | C14H18O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylate | | JMDNSUMWVYKARS-BYNIDDHOSA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid | 330.289 | 1.54e+01 g/l | -0.79 | -1.33 | InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 | [H][C@@]1(OC2=C(O)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -2.4133022772388113 | 3.0845301171753237 | | Hydroxytyrosol | | Show Entry |
| 3,4-Dihydroxystyrene | Not Available | PHUB002603 | 2661 | 136.052429498 | C8H8O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 4-Ethenylbenzene-1,2-diol; 4-Vinylcatechol | | FBTSUTGMWBDAAC-UHFFFAOYSA-N | 6053-02-7 | 4-ethenylbenzene-1,2-diol | 136.15 | 1.53e+01 g/l | 1.82 | -0.95 | InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2 | OC1=CC=C(C=C)C=C1O | -6.274234587487387 | 9.304353276358334 | | | | Show Entry |
| Caffeoyl-o-quinone | Not Available | PHUB002604 | 2662 | 178.026608673 | C9H6O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | QPYQKHOKNCVKGE-RQOWECAXSA-N | | (2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid | 178.143 | 8.72e-01 g/l | 0.89 | -2.31 | InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2- | OC(=O)\C=C/C1=CC(=O)C(=O)C=C1 | -9.022493000125685 | 3.8868031393327076 | | | | Show Entry |
| Dehydroxy-chlorogenic acid | 3-O-(3-hydroxycinnamoyl)-quinic acid | PHUB002605 | 2663 | 338.10016754 | C16H18O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | SQGGFUJWLVAPFS-OHAJBOIKSA-N | | (1R,3S,4S,5S)-1,3,4-trihydroxy-5-{[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | 338.312 | 3.91e+00 g/l | 0.14 | -1.94 | InChI=1S/C16H18O8/c17-10-3-1-2-9(6-10)4-5-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b5-4+/t11-,12-,14-,16+/m0/s1 | O[C@H]1C[C@@](O)(C[C@H](OC(=O)\C=C\C2=CC=CC(O)=C2)[C@H]1O)C(O)=O | -3.2318239809154075 | 3.3406302943561035 | | | | Show Entry |
| Dihydrochlorogenic acid | 3-O-(3-(3,4-dihydroxyphenyl)-propanoyl)-quinic acid | PHUB002606 | 2664 | 356.110732224 | C16H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | RLGFSACCIOSKQS-NCZKRNLISA-N | | (1S,3R,4R,5R)-3-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid | 356.327 | 4.24e+00 g/l | -0.23 | -1.92 | InChI=1S/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1 | O[C@@H]1C[C@](O)(C[C@@H](OC(=O)CCC2=CC=C(O)C(O)=C2)[C@@H]1O)C(O)=O | -3.2318165673658075 | 3.4040520429071566 | | | | Show Entry |
| Caffeoyl-glycerol | caffeoyl-glycerol | PHUB002607 | 2665 | 254.079038171 | C12H14O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | NOHROAYVCRHDHO-HDMKULJXSA-N | | (2R)-2,3-dihydroxypropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | 254.238 | 8.13e-01 g/l | 0.05 | -2.50 | InChI=1S/C12H14O6/c13-6-9(14)7-18-12(17)4-2-8-1-3-10(15)11(16)5-8/h1-5,9,13-16H,6-7H2/b4-2+/t9-/m1/s1 | OC[C@@H](O)COC(=O)\C=C\C1=CC=C(O)C(O)=C1 | -2.9686917101118624 | 9.20861859947946 | | | | Show Entry |
| Dihydrocaffeoyl-glycerol | 3-(3,4-dihydroxyphenyl)-propanoyl-glycerol | PHUB002608 | 2666 | 252.136159124 | C14H20O4 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 3-(3,4-dihydroxyphenyl)-propanoyl-glycerol | | AYXIHADKMJKTLQ-SNVBAGLBSA-N | | (2R)-2-methylbutyl 3-(3,4-dihydroxyphenyl)propanoate | 252.31 | 2.32e-01 g/l | 3.23 | -3.04 | InChI=1S/C14H20O4/c1-3-10(2)9-18-14(17)7-5-11-4-6-12(15)13(16)8-11/h4,6,8,10,15-16H,3,5,7,9H2,1-2H3/t10-/m1/s1 | CC[C@@H](C)COC(=O)CCC1=CC=C(O)C(O)=C1 | -6.28908666044067 | 9.28852374334475 | | | | Show Entry |
| 2-(3-hydroxyphenyl)-ethanol | 2-(3-hydroxyphenyl)-ethanol | PHUB002609 | 2667 | 138.068079562 | C8H10O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Miscellaneous phenolic acid metabolites | | | AMQIPHZFLIDOCB-UHFFFAOYSA-N | | 3-(2-hydroxyethyl)phenol | 138.166 | 2.44e+01 g/l | 0.83 | -0.75 | InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2 | OCCC1=CC=CC(O)=C1 | -2.422770555691474 | 10.057053446685627 | | | | Show Entry |
| 8,9-dihydroxy-p-mentha-1-en-7-oic acid glucuronide | 8,9 dihydroxy-p-menth-1-en-7-oic acid glucuronide | PHUB002611 | 2669 | 376.136946973 | C16H24O10 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 8-hydroxy-p-menth-1-en-7-oic acid-9-glucuronide | | YZZZVFBCHFYOKY-UHFFFAOYSA-N | | 5-[2-(4-carboxycyclohex-3-en-1-yl)-2-hydroxypropoxy]-3,4,6-trihydroxyoxane-2-carboxylic acid | 376.358 | 1.41e+01 g/l | -0.72 | -1.43 | InChI=1S/C16H26O10/c1-16(6-17,8-4-2-7(3-5-8)13(20)21)26-12-10(19)9(18)11(14(22)23)25-15(12)24/h7-12,15,17-19,24H,2-6H2,1H3,(H,20,21)(H,22,23) | CC(O)(COC1C(O)OC(C(O)C1O)C(O)=O)C1CCC(=CC1)C(O)=O | -3.2297596906476698 | 3.28389065388416 | | Limonene | | Show Entry |
| hydroxy-p-menthan-7-oic acid | 2-hydroxy-p-menthan-7-oic acid | PHUB002612 | 2670 | 186.12559444 | C10H18O3 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | CEYDJYILNZYIBH-UHFFFAOYSA-N | | 2-hydroxy-4-(propan-2-yl)cyclohexane-1-carboxylic acid | 186.251 | 8.42e+00 g/l | 1.28 | -1.34 | InChI=1S/C10H18O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h6-9,11H,3-5H2,1-2H3,(H,12,13) | CC(C)C1CCC(C(O)C1)C(O)=O | -2.9358285998406854 | 4.71567309276215 | | Limonene | | Show Entry |
| hydroxy-p-menthan-7-oic acid glucuronide | 2-hydroxy-p-menthan-7-oic acid glucuronide | PHUB002613 | 2671 | 362.157682417 | C16H26O9 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-menthan-7-oic acid-2-glucuronide | | YMMUAFLTYVRZOI-UHFFFAOYSA-N | | 6-{[2-carboxy-5-(propan-2-yl)cyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 362.375 | | | | InChI=1S/C16H26O9/c1-6(2)7-3-4-8(14(19)20)9(5-7)24-13-11(18)10(17)12(15(21)22)25-16(13)23/h6-13,16-18,23H,3-5H2,1-2H3,(H,19,20)(H,21,22) | CC(C)C1CCC(C(C1)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O | -3.686499526302678 | 3.297600972343084 | | Limonene | | Show Entry |
| hydroxy-p-menth-8-en-7-oic acid glucuronide I | 2-hydroxy-p-menth-8-en-7-oic acid glucuronide | PHUB002614 | 2672 | 360.142032353 | C16H24O9 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 2-hydroxy-p-menth-8-enoic-7-glucuronide | | NCSVWGXSKBNEHZ-UHFFFAOYSA-N | | 3,4,6-trihydroxy-5-[2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-2-carboxylic acid | 360.359 | 2.67e+01 g/l | -0.94 | -1.13 | InChI=1S/C16H24O9/c1-6(2)7-3-4-8(9(17)5-7)15(22)25-13-11(19)10(18)12(14(20)21)24-16(13)23/h7-13,16-19,23H,1,3-5H2,2H3,(H,20,21) | CC(=C)C1CCC(C(O)C1)C(=O)OC1C(O)OC(C(O)C1O)C(O)=O | -2.940566161583182 | 3.1206356520914507 | | Limonene | | Show Entry |
| hydroxy-p-menth-8-en-7-oic acid glucuronide II | 2-hydroxy-p-menth-8-en-7-oic acid glucuronide | PHUB002615 | 2673 | 360.142032353 | C16H24O9 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-menth-8-en-7-oic acid-2-glucuronide | | XLWVJNQLXWPKOP-UHFFFAOYSA-N | | 6-{[2-carboxy-5-(prop-1-en-2-yl)cyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 360.359 | | | | InChI=1S/C16H24O9/c1-6(2)7-3-4-8(14(19)20)9(5-7)24-13-11(18)10(17)12(15(21)22)25-16(13)23/h7-13,16-18,23H,1,3-5H2,2H3,(H,19,20)(H,21,22) | CC(=C)C1CCC(C(C1)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O | -3.686499527311929 | 3.3019691431979563 | | Limonene | | Show Entry |
| hydroxy-p-menth-8-en-7-oic acid glycine I | 2-hydroxy-p-menth-8-en-7-oic acid glycine | PHUB002616 | 2674 | 227.115758031 | C11H17NO4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 2-hydroxy-p-menth-8-enoic-7-glycine | | CVDBZFRQEKWTLE-UHFFFAOYSA-N | | [2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarbonyl]carbamic acid | 227.26 | 1.39e+01 g/l | 0.56 | -1.21 | InChI=1S/C11H17NO4/c1-6(2)7-3-4-8(9(13)5-7)10(14)12-11(15)16/h7-9,13H,1,3-5H2,2H3,(H,12,14)(H,15,16) | CC(=C)C1CCC(C(O)C1)C(=O)NC(O)=O | -2.924878648719875 | 3.885283154226569 | | Limonene | | Show Entry |
| hydroxy-p-menth-8-en-7-oic acid glycine II | 2-hydroxy-p-menth-8-en-7-oic acid glycine | PHUB002617 | 2675 | 241.131408096 | C12H19NO4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-menth-8-en-7-oic acid-2-glycine | | FYTKPOBWNNNMOU-UHFFFAOYSA-N | | 2-[(carboxymethyl)amino]-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid | 241.287 | 5.46e+00 g/l | -0.65 | -1.65 | InChI=1S/C12H19NO4/c1-7(2)8-3-4-9(12(16)17)10(5-8)13-6-11(14)15/h8-10,13H,1,3-6H2,2H3,(H,14,15)(H,16,17) | CC(=C)C1CCC(C(C1)NCC(O)=O)C(O)=O | 11.384729643910491 | 1.931824466069225 | | Limonene | | Show Entry |
| Perillic acid sulfate | p-mentha-1,8,dien-7-oic acid sulfate | PHUB002618 | 2676 | 246.056194725 | C10H14O5S | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-mentha-1,8-dienoic-7-sulfate | | VTTPXJFBCYGPCC-UHFFFAOYSA-N | | [4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyloxy]sulfonic acid | 246.28 | 7.21e-01 g/l | 0.23 | -2.53 | InChI=1S/C10H14O5S/c1-7(2)8-3-5-9(6-4-8)10(11)15-16(12,13)14/h5,8H,1,3-4,6H2,2H3,(H,12,13,14) | CC(=C)C1CCC(=CC1)C(=O)OS(O)(=O)=O | -7.382081754501596 | -1.6153479664387163 | | Limonene | | Show Entry |
| Limonene-1,2-diol glucuronide I | p-menth-8-en-1,2-diol glucuronide | PHUB002619 | 2677 | 346.162767797 | C16H26O8 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-menth-8-en-1-ol-2-glucuronide | | ZHMYUZSNXZNQIB-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-{[2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid | 346.376 | | | | InChI=1S/C16H26O8/c1-7(2)8-4-5-16(3,22)9(6-8)23-13-11(18)10(17)12(14(19)20)24-15(13)21/h8-13,15,17-18,21-22H,1,4-6H2,2-3H3,(H,19,20) | CC(=C)C1CCC(C)(O)C(C1)OC1OC(C(O)C(O)C1O)C(O)=O | -3.2145416286026633 | 3.5449640004146152 | | Limonene | | Show Entry |
| Limonene-1,2-diol glucuronide II | p-menth-8-en-1,2-diol glucuronide | PHUB002620 | 2678 | 346.162767797 | C16H26O8 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-menth-8-en-2-ol-1-glucuronide | | LFYWFNNHNASMER-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-{[2-hydroxy-1-methyl-4-(prop-1-en-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid | 346.376 | | | | InChI=1S/C16H28O8/c1-7(2)8-4-5-16(3,9(17)6-8)24-13-11(19)10(18)12(14(20)21)23-15(13)22/h7-13,15,17-19,22H,4-6H2,1-3H3,(H,20,21) | CC(=C)C1CCC(C)(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1 | -3.2459735734055246 | 3.5804122283807005 | | Limonene | | Show Entry |
| Limonene-8,9-diol glucuronide I | p-menth-1-en-8,9-diol glucuronide | PHUB002621 | 2679 | 346.162767797 | C16H26O8 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-menth-1-en-9-ol-8-glucuronide | | DLBMQMVLMWCROS-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-{[1-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}oxane-2-carboxylic acid | 346.376 | | | | InChI=1S/C16H26O8/c1-8-3-5-9(6-4-8)16(2,7-17)24-13-11(19)10(18)12(14(20)21)23-15(13)22/h3,9-13,15,17-19,22H,4-7H2,1-2H3,(H,20,21) | CC1=CCC(CC1)C(C)(CO)OC1OC(C(O)C(O)C1O)C(O)=O | -3.0784303567398945 | 3.6758392885398163 | | Limonene | | Show Entry |
| Limonene-8,9-diol glucuronide II | p-menth-1-en-8,9-diol glucuronide | PHUB002622 | 2680 | 346.162767797 | C16H26O8 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-menth-1-en-8-ol-9-glucuronide | | CTCVXNHSBCSDIF-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-[2-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propoxy]oxane-2-carboxylic acid | 346.376 | | | | InChI=1S/C16H26O8/c1-8-3-5-9(6-4-8)16(2,22)7-23-13-11(18)10(17)12(14(19)20)24-15(13)21/h3,9-13,15,17-18,21-22H,4-7H2,1-2H3,(H,19,20) | CC1=CCC(CC1)C(C)(O)COC1OC(C(O)C(O)C1O)C(O)=O | -3.2318748907024637 | 3.529194877449809 | | Limonene | | Show Entry |
| 8,9-dihydroxy-p-menthan-7-oic acid | 8,9-dihydroxy-p-menthan-7-oic acid | PHUB002623 | 2681 | 202.12050906 | C10H18O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | BPQOJBDLNHDYDO-UHFFFAOYSA-N | | 4-(1,2-dihydroxypropan-2-yl)cyclohexane-1-carboxylic acid | 202.25 | 2.97e+01 g/l | 0.48 | -0.83 | InChI=1S/C10H18O4/c1-10(14,6-11)8-4-2-7(3-5-8)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13) | CC(O)(CO)C1CCC(CC1)C(O)=O | -3.0715280078930407 | 4.542262294532053 | | Limonene | | Show Entry |
| 8,9-dihydroxy-p-menthan-7-oic acid glucuronide | Not Available | PHUB002624 | 2682 | 378.152597037 | C16H26O10 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 8-hydroxy-p-menthan-7-oic acid-9-glucuronide | | QEZQNDAPWNOOHQ-UHFFFAOYSA-N | | | 378.374 | | | | InChI=1S/C16H26O10/c1-16(24,8-4-2-7(3-5-8)13(19)20)6-25-12-10(18)9(17)11(14(21)22)26-15(12)23/h7-12,15,17-18,23-24H,2-6H2,1H3,(H,19,20)(H,21,22) | CC(O)(COC1OC(C(O)C(O)C1O)C(O)=O)C1CCC(CC1)C(O)=O | | | | Limonene | | Show Entry |
| 8,9-dihydroxy-p-menthan-7-oic acid glucuronide II | 8,9-dihydroxy-p-menthan-7-oic acid glucuronide | PHUB002625 | 2683 | 378.152597037 | C16H26O10 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 9-hydroxy-p-menthan-7-oic acid-8-glucuronide | | CWPLPZRPMLMEKV-UHFFFAOYSA-N | | | 378.374 | | | | InChI=1S/C16H26O10/c1-16(6-17,8-4-2-7(3-5-8)13(20)21)26-12-10(19)9(18)11(14(22)23)25-15(12)24/h7-12,15,17-19,24H,2-6H2,1H3,(H,20,21)(H,22,23) | CC(CO)(OC1OC(C(O)C(O)C1O)C(O)=O)C1CCC(CC1)C(O)=O | | | | Limonene | | Show Entry |
| 8,9-dihydroxy-p-menthan-7-oic acid glucuronide III | 8,9-dihydroxy-p-menthan-7-oic acid glucuronide | PHUB002626 | 2684 | 378.152597037 | C16H26O10 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 8,9-dihydroxy-p-menthanoic-7-glucuronide | | SPBGAERACWXZRX-UHFFFAOYSA-N | | | 378.374 | | | | InChI=1S/C16H26O10/c1-16(24,6-17)8-4-2-7(3-5-8)14(22)26-12-10(19)9(18)11(13(20)21)25-15(12)23/h7-12,15,17-19,23-24H,2-6H2,1H3,(H,20,21) | CC(O)(CO)C1CCC(CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O | | | | Limonene | | Show Entry |
| 8,9-epoxy-p-menth-1ene | 8,9-epoxy-p-meth-1-ene | PHUB002627 | 2685 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | | | PJGRMBOWSWHGDV-UHFFFAOYSA-N | | 2-methyl-2-(4-methylcyclohex-3-en-1-yl)oxirane | 152.237 | 3.66e-01 g/l | 2.62 | -2.62 | InChI=1S/C10H16O/c1-8-3-5-9(6-4-8)10(2)7-11-10/h3,9H,4-7H2,1-2H3 | CC1=CCC(CC1)C1(C)CO1 | -4.202588274651706 | | | Limonene | | Show Entry |
| Dihydrocarveol glucuronide | p-menth-8-en-6-ol glucuronide | PHUB002628 | 2686 | 330.167853177 | C16H26O7 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-mentha-1-en-6-ol glucuronide; p-mentha-8-en-6-ol glucuronide | | FPYOBONSMBLNDR-UHFFFAOYSA-N | | | 330.377 | | | | InChI=1S/C16H26O7/c1-7(2)9-5-4-8(3)10(6-9)22-14-12(18)11(17)13(15(19)20)23-16(14)21/h8-14,16-18,21H,1,4-6H2,2-3H3,(H,19,20) | CC1CCC(CC1OC1OC(C(O)C(O)C1O)C(O)=O)C(C)=C | | | | Limonene | | Show Entry |
| p-mentha-8-en-7-ol | Not Available | PHUB002629 | 2687 | 154.1357652 | C10H18O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-mentha-1-7-ol | | GMYHXOPIKMGWOM-UHFFFAOYSA-N | | [4-(prop-1-en-2-yl)cyclohexyl]methanol | 154.253 | 6.76e-01 g/l | 2.88 | -2.36 | InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3 | CC(=C)C1CCC(CO)CC1 | -1.6427340361347467 | 17.643040612403414 | | | | Show Entry |
| p-mentha-8-en-7-ol glucuronide | Not Available | PHUB002630 | 2688 | 330.167853177 | C16H26O7 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-mentha-1-en-7-ol glucuronide | | NXZVFWQWQULPST-UHFFFAOYSA-N | | 3,4,5-trihydroxy-6-{[4-(prop-1-en-2-yl)cyclohexyl]methoxy}oxane-2-carboxylic acid | 330.377 | | | | InChI=1S/C16H26O7/c1-8(2)10-5-3-9(4-6-10)7-22-14-12(18)11(17)13(15(19)20)23-16(14)21/h9-14,16-18,21H,1,3-7H2,2H3,(H,19,20) | CC(=C)C1CCC(COC2OC(C(O)C(O)C2O)C(O)=O)CC1 | -3.6864920983021414 | 3.6252072741347217 | | | | Show Entry |
| Perillyl-beta-D-glucuronide | p-mentha-1,8-dien-7-ol glucuronide | PHUB002631 | 2689 | 328.152203113 | C16H24O7 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-mentha-1,8-dienol-7-glucuronide | | USSVDYQHMLZFBY-BBYIEOQPSA-N | | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methoxy}oxane-2-carboxylic acid | 328.361 | 1.34e+01 g/l | 0.41 | -1.39 | InChI=1S/C16H24O7/c1-8(2)10-5-3-9(4-6-10)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3,10-14,16-19H,1,4-7H2,2H3,(H,20,21)/t10?,11-,12-,13+,14-,16+/m0/s1 | CC(=C)C1CCC(CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC1 | -3.6865000329172193 | 3.5847715966694316 | | Limonene | | Show Entry |
| p-menth-2,8-dien-1-ol | p-menth-2,8-dien-1-ol | PHUB002632 | 2690 | 152.120115135 | C10H16O | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-mentha-2,8-dien-1-ol | | MKPMHJQMNACGDI-UHFFFAOYSA-N | | 1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol | 152.237 | 9.70e-01 g/l | 2.58 | -2.20 | InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3 | CC(=C)C1CCC(C)(O)C=C1 | -1.378221314827706 | 18.247779344243927 | | Limonene | | Show Entry |
| dihydroperillic acid methyl ester | p-menth-8-en-7-oic-acid methyl ester | PHUB002633 | 2691 | 182.13067982 | C11H18O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | methyl p-menth-8-en-7-carboxylate | | BPHNIGJZJBBHCU-UHFFFAOYSA-N | | methyl 4-(prop-1-en-2-yl)cyclohexane-1-carboxylate | 182.263 | 3.68e-01 g/l | 3.01 | -2.69 | InChI=1S/C11H18O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h9-10H,1,4-7H2,2-3H3 | COC(=O)C1CCC(CC1)C(C)=C | -7.06287921553948 | | | Limonene | | Show Entry |
| perillic acid methyl ester | methyl p-mentha-1,8-dien-7-carboxylate | PHUB002634 | 2692 | 180.115029755 | C11H16O2 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | p-mentha-1,8-dien-7-oic acid methyl ester | | JMMLJZJUVKEVCK-UHFFFAOYSA-N | | methyl 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate | 180.247 | 5.46e-01 g/l | 3.27 | -2.52 | InChI=1S/C11H16O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h6,9H,1,4-5,7H2,2-3H3 | COC(=O)C1=CCC(CC1)C(C)=C | -6.844979338240392 | | | Limonene | | Show Entry |
| 1,4-O-Dicaffeoylquinic acid | Not Available | PHUB002635 | 2693 | 516.126776213 | C25H24O12 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 1,4-Bis(3,4-dihydroxycinnamoyl)quinic acid | | IYXQRCXQQWUFQV-UHFFFAOYSA-N | 1182-34-9 | | 516.455 | 1.35e-01 g/l | 2.06 | -3.58 | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35) | OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O | | | Globe artichoke | | | Show Entry |
| Blueberry (Poly)phenols | Not Available | PHUB002636 | 2694 | | | Polyphenols | Not specified | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Caffeic acid / Cinnamic acid / Coumaric acid (p-) / Ferulic acid / Isoferulic acid / Ferulic acid-4'-O-glucuronide | | Show Entry |
| Coffee Chlorogenic acids | Not Available | PHUB002637 | 2695 | | | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Caffeic acid / Dihydrocaffeic acid / 3-(3'-Hydroxyphenyl)propionic acid / 4-Hydroxyphenylpropionic acid / Dihydrocoumaroylquinic acid / 3-Dihydrocaffeoylquinic acid / 4-Dihydrocaffeoylquinic acid / 5-Dihydrocaffeoylquinic acid / Coumaric acid (p-) / Ferulic acid / Isoferulic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Feruloylglycine / Coumaric acid-3'-glucuronide / Coumaric acid-4'-O-glucuronide / Coumaric acid-4'-sulfate / Isoferulic acid-3'-sulfate / Isoferulic acid-3'-O-glucuronide / Caffeic acid 3'-sulfate / caffeic acid-3'-O-glucuronide / caffeic acid-4'-O-glucuronide / caffeic acid-4-O-sulfate / Methylferulic acid / 3-Caffeoylquinic acid lactone-sulfate / 4-Caffeoylquinic acid lactone-sulfate / 3-Caffeoylquinic acid-sulfate / 4-Caffeoylquinic acid-sulfate / Caffeoylquinic acid lactone sulfate / Feruloylquinic lactone glucuronide / 4-Caffeoylquinic-1,5-lactone / 5-Caffeoylquinic acid-3'-sulfate / 5-Caffeoylquinic acid-4'-sulfate / 3-Feruloylquinic-1,5-lactone / 4-Feruloylquinic-1,5-lactone / 5-Feruloylquinic acid-4'-glucuronide / 5-Feruloylquinic acid-4'-sulfate / 3-Caffeoylquinic-1,5-lactone / p-Hydroxybenzaldehyde / Dihydroferulic acid / Hippuric acid / Vanilloyl-glycine / Dihydrocaffeic acid-3'-O-glucuronide / Dihydrocaffeic acid-4'-sulfate / Isovanillic acid-3-O-glucuronide / Protocatechuic acid-3-O-glucuronide / Vanillic acid 4-O-glucuronide / Vanillic acid-4-O-sulfate / Dihydroisoferulic acid / Dihydroisoferulic acid-3'-glucuronide / Dihydroferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-sulfate / Benzoic acid-4-O-glucuronide / Benzoic acid-4-O-sulfate / 3-Phenylpropionic acid-4'-O-glucuronide / Dihydrocaffeic acid-3-sulfate / Dihydroisoferulic acid-3'-O-sulfate / Methylpyrogallol-O-sulfate / catechol-2-glucuronide / 3-(Phenyl)propionic acid-4′-sulfate / 3-(phenyl)propionic acid-3′-sulfate / Caffeic acid sulfate / isoFeruloylglycine / 3',4'-Dimethoxyphenylpropanoic acid / 3-Dihydroferuloylquinic acid / 5-Dihydroferuloylquinic acid / Dihydrocaffeoylquinic acid-glucuronide / 3-(3′-Hydroxyphenyl)propionic acid-glucuronide / Syringic acid-4-sulfate / Trimethoxycinnamic acid-sulfate / Coumaroylquinic lactone-glucuronide / Catechol-sulfate / Methylcatechol-sulfate / Guaiacol sulfate / Guaiacol glucuronide | | Show Entry |
| Cranberry (Poly)phenols | Not Available | PHUB002638 | 2696 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Caffeic acid / Cinnamic acid / Coumaric acid (m-) / Coumaric acid (o-) / Coumaric acid (p-) / Ferulic acid-4'-sulfate / Isoferulic acid-3'-O-glucuronide / caffeic acid-3'-O-glucuronide / caffeic acid-4'-O-glucuronide / Ferulic acid / Isoferulic acid / Sinapic acid / Ferulic acid-4'-O-glucuronide / Coumaric acid-4'-O-glucuronide / Isoferulic acid-3'-sulfate | | Show Entry |
| Globe artichoke (Poly)phenols | Not Available | PHUB002639 | 2697 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Caffeic acid / 3-Feruloylquinic acid / 4-Feruloylquinic acid / Isoferulic acid / Coumaric acid-4'-sulfate / Isoferulic acid-3'-sulfate / Caffeic acid 3'-sulfate / caffeic acid-4'-O-glucuronide / caffeic acid-4-O-sulfate / Ferulic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Isoferulic acid-3'-O-glucuronide / caffeic acid-3'-O-glucuronide | | Show Entry |
| Olive oil (Poly)phenols | Not Available | PHUB002640 | 2698 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Caffeic acid / Ferulic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Coumaric acid-4'-sulfate / Caffeic acid sulfate / Hydroxytyrosol acetate sulfate / Hydroxytyrosol sulfate | | Show Entry |
| Rosemary tea (poly)phenols | Not Available | PHUB002641 | 2699 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Caffeic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Isoferulic acid-3'-sulfate / Isoferulic acid-3'-O-glucuronide / 3,3'-Dimethoxyrosmarinic acid-4-glucuronide / 3'-Methoxyrosmarinic acid-4'-glucuronide / Dimethoxyrosmarinic acid-sulfate / 3',4-Dimethoxyrosmarinic acid / 3,4'-Dimethoxyrosmarinic acid-4-glucuronide / Methoxyrosmarinic acid-sulfate / Ferulic acid / Isoferulic acid / Feruloylglycine / isoFeruloylglycine | | Show Entry |
| Tomato (Poly)phenols | Not Available | PHUB002642 | 2700 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Caffeic acid / Coumaric acid (p-) / Isoferulic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Caffeic acid glucuronide / Ferulic acid / Coumaric acid-4'-O-glucuronide / Coumaric acid-4'-sulfate / Caffeic acid sulfate | | Show Entry |
| Yerba mate Chlorogenic acids | Not Available | PHUB002643 | 2701 | | | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Dihydrocaffeic acid / 4-Hydroxyphenylpropionic acid / Dihydrocoumaroylquinic acid / 3-Dihydrocaffeoylquinic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Caffeic acid 3'-sulfate / Caffeoylquinic acid lactone sulfate / Isoferulic acid / Dihydroferulic acid / Feruloylglycine / Dihydrocaffeic acid-3'-O-glucuronide / Dihydrocaffeic acid-4'-sulfate / Isoferulic acid-3'-O-glucuronide / Dihydroisoferulic acid / Dihydroisoferulic acid-3'-glucuronide / Dihydroferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-sulfate / 3-Phenylpropionic acid-4'-O-glucuronide / Dihydrocaffeic acid-3-sulfate / Dihydroisoferulic acid-3'-O-sulfate / 3-(Phenyl)propionic acid-4′-sulfate / isoFeruloylglycine / 3-Dihydroferuloylquinic acid / 5-Dihydroferuloylquinic acid | | Show Entry |
| Grape (Poly)phenols | Not Available | PHUB002644 | 2702 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Caffeic acid / Coumaric acid (p-) / Ferulic acid / Ferulic acid-4'-sulfate / Caffeic acid 3'-sulfate / Feruloylglycine / Coumaric acid-4'-sulfate / Isoferulic acid-3'-sulfate / Isoferulic acid-3'-O-glucuronide / caffeic acid-4-O-sulfate | | Show Entry |
| Orange (Poly)phenols | Not Available | PHUB002645 | 2703 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Ferulic acid-4'-sulfate / Feruloylglycine / Ferulic acid-4'-O-glucuronide / Isoferulic acid-3'-O-glucuronide | | Show Entry |
| Propolis (Poly)phenols | Not Available | PHUB002646 | 2704 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Coumaric acid (p-) / artepillin C-4-O-β-D-glucuronide | | Show Entry |
| Artepillin C | 3, 5-diprenyl-4-hydroxycinnamic acid | PHUB002647 | 2705 | 300.172544633 | C19H24O3 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | 3, 5-diprenyl-4-hydroxycinnamic acid; ArtC | | KABCFARPAMSXCC-JXMROGBWSA-N | | (2E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid | 300.398 | 3.40e-03 g/l | 4.70 | -4.95 | InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+ | CC(C)=CCC1=CC(\C=C\C(O)=O)=CC(CC=C(C)C)=C1O | -6.058100762250739 | 3.7410680842046586 | | artepillin C-4-O-β-D-glucuronide / Artepillin C | | Show Entry |
| Red Raspberries Anthocyanins | Not Available | PHUB002648 | 2706 | | | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Isoferulic acid-3'-O-glucuronide / Ferulic acid / Isoferulic acid-3'-sulfate / Caffeic acid 3'-sulfate | | Show Entry |
| Wheat (Poly)phenols | Not Available | PHUB002649 | 2707 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Ferulic acid | | Show Entry |
| Hazelnut Flavan-3-ols | Not Available | PHUB002651 | 2709 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | (Epi)catechin O-sulfate / (Epi)gallocatechin O-glucuronide / Methoxy-(epi)catechin-sulfate / (Epi)catechin-sulfate-glucuronide / Methoxy-(epi)catechin-glucuronide / (Epi)catechin-disulfate / Procyanidin B-type sulfate / (Epi)gallocatechin O-sulfate / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Isoferulic acid-3'-O-glucuronide / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(Phenyl)-γ-valerolactone-4'-glucuronide / 5-(Phenyl)valeric acid-methoxy-sulfate / 5-(Phenyl)valeric acid-3′-glucuronide / 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate / 5-(Phenyl)valeric acid-3′-sulfate | | Show Entry |
| Oat (Poly)phenols | Not Available | PHUB002652 | 2710 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Ferulic acid-4'-O-glucuronide / Feruloylglycine / Isoferulic acid-3'-sulfate / Sinapic acid-O-sulfate / Isoferulic acid-3'-O-glucuronide / Hydroxycinnamic acid sulfate / Caffeic acid sulfate | | Show Entry |
| Red grape pomace (Poly)phenols | Not Available | PHUB002653 | 2711 | | | Polyphenols | Not specified | Not specified | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Feruloylglycine / Sinapic acid-O-sulfate | | Show Entry |
| Red Wine Flavan-3-ols | Not Available | PHUB002654 | 2712 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | 5-(3',4'-dihydroxyphenyl)-γ-valerolactone / (Epi)catechin O-sulfate / Methoxy-(epi)catechin-sulfate / (Epi)catechin O-glucuronide / Methoxy-(epi)catechin-glucuronide / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone | | Show Entry |
| Red Grape pomace Flavan-3-ols | Not Available | PHUB002655 | 2713 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | 5-(3',4'-dihydroxyphenyl)-γ-valerolactone / 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone / (Epi)catechin O-sulfate / Methoxy-(epi)catechin-sulfate / (Epi)catechin-sulfate-glucuronide / (Epi)catechin O-glucuronide / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(Phenyl)-valeric acid-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate / Methoxy-(epi)catechin-glucuronide / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone | | Show Entry |
| Cocoa Flavan-3-ols | Not Available | PHUB002656 | 2714 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | (Epi)catechin O-glucuronide / Methoxy-(epi)catechin-sulfate / (Epi)catechin-sulfate-glucuronide / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(3',4'-dihydroxyphenyl)-γ-valerolactone / 3-Hydroxybenzoic acid / Protocatechuic acid / 3',4'-Dihydroxyphenylacetic acid / Dihydrocaffeic acid / Ferulic acid / Isoferulic acid / 3-(3'-Hydroxyphenyl)propionic acid / 3'-Hydroxyphenylacetic acid / 5-(3'-Hydroxyphenyl)-gamma-valerolactone / 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate / 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate / 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide / Homovanillic acid / 3-Hydroxyhippuric acid / Dihydroferulic acid / 4-Hydroxyhippuric acid / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide / (-)-Epicatechin 3'-O-glucuronide / (−)-Epicatechin-sulfate / (Epi)catechin / (Epi)catechin O-sulfate / (-)-Epicatechin 3'-O-sulfate / 3'-O-Methyl-(-)-epicatechin 5-O-sulfate / 3'-O-Methyl-(-)-epicatechin 7-O-sulfate / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone | | Show Entry |
| Green tea Flavan-3-ols | Not Available | PHUB002657 | 2715 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | 5-(4’-hydroxyphenyl)-gamma-valerolactone / 5-(3',4'-dihydroxyphenyl)-γ-valerolactone / (Epi)catechin O-sulfate / (Epi)gallocatechin O-glucuronide / Methoxy-(epi)gallocatechin-glucuronide / Methoxy-(epi)catechin-sulfate / (Epi)catechin-sulfate-glucuronide / (Epi)catechin O-glucuronide / Methoxy-(epi)catechin-glucuronide / Methoxy-(epi)gallocatechin-sulfate-glucuronide / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Hydroxyphenyl)-γ-valerolactone-glucuronide / 5-(Dihydroxyphenyl)-γ-valerolactone-glucuronide / 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-sulfate / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-glucuronide / 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate / 5-(Phenyl)-γ-valerolactone-4',5'-disulfate / 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate / 3-Hydroxybenzoic acid / (−)-Epigallocatechin-glucuronide / (−)-Epigallocatechin-sulfate / Methoxy-(−)-epigallocatechin-glucuronide / Methoxy-(−)-epigallocatechin-sulfate / Hippuric acid / Syringic acid-4-O-glucuronide / Benzoic acid-sulfate / 3,5-Dimethoxy-hydroxybenzoic acid-4-sulfate / Hippuric acid-sulfate / 5-(Dihydroxyphenyl)-γ-valerolactone-sulfate / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-glucuronide / Benzoic acid-3-sulfate / 3-Methoxy-trihydroxybenzoic acid / Methoxy-dihydroxybenzoic acid-sulfate / Trihydroxybenzoic acid-glucuronide / Methoxy-dihydroxybenzoic acid-glucuronide / (-)-Epicatechin glucuronide / Methoxy-(−)-epicatechin-sulfate / (-)-Epicatechin sulfoglucuronide / (−)-Epicatechin-sulfate / Methoxy-(−)-epigallocatechin-sulfate-glucuronide / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-methoxy / p-Hydroxybenzoic acid / 4'-Hydroxyphenylacetic acid / Catechol / Homovanillic acid / Pyrogallol / 3-(3'-Hydroxyphenyl)hydracrylic acid / 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone / (-)-Epicatechin 3'-O-glucuronide / 4'-O-methyl(epi)gallocatechin O-glucuronide / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone / Methyl-(-)-epicatechin sulfate | | Show Entry |
| Almond Flavan-3-ols | Not Available | PHUB002658 | 2716 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | (Epi)catechin O-sulfate / 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate / Methoxy-(epi)catechin-sulfate / (Epi)catechin O-glucuronide / Methoxy-(epi)catechin-glucuronide / 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate / 5-(Phenyl)-γ-valerolactone-3′-methoxy-4′-glucuronide / 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-glucuronide / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide | | Show Entry |
| Apple Flavan-3-ols | Not Available | PHUB002659 | 2717 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate / 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate / 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate / 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide / 4-Hydroxy-5-(phenyl)valeric acid-methoxy-sulfate / 5-(3',4'-dihydroxyphenyl)-γ-valerolactone / (Epi)catechin O-sulfate / Methoxy-(epi)catechin-sulfate / (Epi)catechin-sulfate-glucuronide / (Epi)catechin O-glucuronide / (Epi)catechin-disulfate / 5-(Phenyl)-γ-valerolactone-glucuronide / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone / 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide | | Show Entry |
| Black tea Flavan-3-ols | Not Available | PHUB002660 | 2718 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | (Epi)catechin O-sulfate / (Epi)gallocatechin-3-O-gallate O-sulfate / Methoxy-(epi)catechin-sulfate / Methoxy-(Epi)gallocatechin-sulfate / Dimethoxy-(epi)gallocatechin-sulfate / Methoxy-(epi)catechin-3-O-gallate-sulfate / Methoxy-(epi)catechin-3-O-gallate-sulfate-glucuronide / (Epi)catechin 3-O-gallate O-sulfate / (Epi)catechin-3-O-gallate-sulfate-glucuronide / Methoxy-(epi)gallocatechin-3-O-gallate-sulfate / 3-Hydroxyhippuric acid / Hippuric acid / Homovanillic acid sulfate / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-sulfate / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-5′-methoxy-3′-glucuronide / Pyrogallol 2-O-glucuronide / 1-methoxy-benzene-2-sulfate / 2-methoxy-benzene-1-sulfate / catechol-2-glucuronide / Hydroxy-benzene-sulfate / 5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone 3′-glucuronide / 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone 4′-glucuronide / 5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone 3′-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-glucuronide / 5-(Hydroxyphenyl)-γ-valerolactone-sulfate-glucuronide / 4-Hydroxy-5-(hydroxyphenyl)valeric acid-sulfate / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(Phenyl)-γ-valerolactone-4'-glucuronide / 5-(Phenyl)valeric acid-methoxy-sulfate / 4-Hydroxy-5-(phenyl)valeric acid-methoxy-sulfate / 4-Hydroxy-5-(hydroxyphenyl)valeric acid-glucuronide / 4-Hydroxy-5-(phenyl)valeric acid-methoxy-glucuronide / 4-Hydroxy-5-(hydroxyphenyl)valeric acid-methoxy-glucuronide / Pyrogallol 2-O-sulfate / (Epi)gallocatechin-3-O-gallate / (Epi)catechin-3-O-gallate / 3-Hydroxybenzoic acid / p-Hydroxybenzoic acid / Gallic acid / Protocatechuic acid / 3',4'-Dihydroxyphenylacetic acid / 4'-Hydroxyphenylacetic acid / Catechol / Dihydrocaffeic acid / Phloretic acid / Ferulic acid / Isoferulic acid / Pyrogallol / 3'-Hydroxyphenylacetic acid / Phenylacetic acid / Phloroglucinol / 4-Hydroxymandelic acid / 4-hydroxy-5-(3',4'-dihydroxyphenyl)valeric acid / (-)-Epicatechin glucuronide / Methoxy-(−)-epicatechin-glucuronide / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Dihydrocaffeic acid-3'-O-glucuronide / Dihydrocaffeic acid-4'-sulfate / Protocatechuic acid-3-O-sulfate / 4-Hydroxyhippuric acid / Dihydroferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-sulfate / Benzoic acid-4-O-sulfate / Vanillylmandelic acid / Dihydrocaffeic acid-3-sulfate / Caffeic acid 3'-sulfate / 4'-O-Methylgallic acid / 3'-Methoxy-4'-hydroxyphenylacetic acid / 3-Hydroxybenzoic acid-4-sulfate / Pyrogallol 1-O-sulfate / 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-glucuronide / 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate / 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate / 4-Hydroxy-5-(phenyl)valeric acid-4'-sulfate / 5-(4'-Hydroxyphenyl)valeric acid-3'-glucuronide / 5-(3'-Hydroxyphenyl)valeric acid-4'-glucuronide / 5-(Phenyl)valeric acid-sulfate / 5-(Phenyl)valeric acid-glucuronide / 3-(Phenyl)propionic acid-4′-sulfate / 3′-Methoxyphenylacetic acid-4′-sulfate / 4′-Methoxyphenylacetic acid-3′-sulfate / Methoxyphenylacetic acid-glucuronide / Benzoic acid-3-sulfate / 3-Methoxy-trihydroxybenzoic acid / (−)-Epigallocatechin-glucuronide / Methoxy-(−)-epigallocatechin-sulfate / Resorcinol glucuronide / O-Methyl(epi)catechin-3-O-gallate O-sulfate / O-Methyl(epi)gallocatechin-3-O-gallate O-sulfate | | Show Entry |
| Chocolate flavan-3-ols | Not Available | PHUB002661 | 2719 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Hippuric acid / 4-Hydroxyhippuric acid | | Show Entry |
| Cranberry Flavan-3-ols | Not Available | PHUB002662 | 2720 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | 5-(3',4'-dihydroxyphenyl)-γ-valerolactone / 5-(Phenyl)-γ-valerolactone-4′-sulfate / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate / 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(Phenyl)-γ-valerolactone-4'-glucuronide / 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone | | Show Entry |
| Grape Flavan-3-ols | Not Available | PHUB002663 | 2721 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Methoxy-(Epi)gallocatechin-sulfate / (Epi)catechin O-glucuronide / Methoxy-(epi)catechin-glucuronide | | Show Entry |
| Red Apple Flavan-3-ols | Not Available | PHUB002664 | 2722 | | | Polyphenols | Flavonoids | Flavan-3-ols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| Scopoletin 7-glucoside | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside | PHUB002665 | 2723 | 422.157682417 | C21H26O9 | Polyphenols | Coumarins and Furanocoumarins | Not Available | Not Available | Not Available | Not Available | | | USJIZVPRNYRDEY-UHFFFAOYNA-N | 208333-72-6 | 6-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one | 422.43 | 1.37e+00 g/l | 0.90 | -2.49 | InChI=1/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3 | COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(=O)C(=CC2=C1)C(C)(C)C=C | -2.9810923549436046 | 12.200013122172626 | Roman camomile | | | Show Entry |
| Chamazulene | 1,4-Dimethyl-7-ethylazulene | PHUB002666 | 2724 | 184.125200515 | C14H16 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | GXGJIOMUZAGVEH-UHFFFAOYSA-N | 529-05-5 | 7-ethyl-1,4-dimethylazulene | 184.282 | 2.24e-01 g/l | 5.45 | -2.92 | InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 | CCC1=CC=C(C)C2=CC=C(C)C2=C1 | | | Roman camomile | | | Show Entry |
| Curcuminoids | Not Available | PHUB002667 | 2725 | | | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Tetrahydrocurcumin / hexahydrocurcumin / octahydrocurcumin / Demethoxycurcumin / Bisdemethoxycurcumin | | Show Entry |
| 3,4-DHPEA-EA glucuronide | Not Available | PHUB002668 | 2726 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | | | | | | | | | | | | | | | 3,4-DHPEA-EA | | Show Entry |
| Vanillin-4-glucuronide | Not Available | PHUB002669 | 2727 | 328.079432095 | C14H16O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | FHLOUKKMIKQAHL-BYNIDDHOSA-N | | (2R,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | 328.273 | 1.11e+01 g/l | -0.74 | -1.47 | InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 | [H][C@@]1(OC2=C(OC)C=C(C=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | -3.6868279760639298 | 3.0318887892787645 | | Vanillin | | Show Entry |
| 4-Methoxy-phenylethanol sulfate | Not Available | PHUB002670 | 2728 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | | | | | | | | | | | | | | | Tyrosol | | Show Entry |
| 4-Methoxy-phenylethanol glucuronide | Not Available | PHUB002671 | 2729 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | | | | | | | | | | | | | | | Tyrosol | | Show Entry |
| Homovanillyl alcohol-4′-O-β-glucuronide | Not Available | PHUB002672 | 2730 | 344.110732224 | C15H20O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | FPHRLHBSOJUFOE-XIPBYXJENA-N | | | 344.316 | 1.12e+01 g/l | -0.83 | -1.49 | InChI=1/C15H20O9/c1-22-9-6-7(4-5-16)2-3-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-3,6,10-13,15-19H,4-5H2,1H3,(H,20,21)/t10-,11-,12+,13-,15+/s2 | [H][C@@]1(OC2=C(OC)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | | | | Homovanillyl alcohol | | Show Entry |
| Homovanillic alcohol glucuronide | Homovanillic alcohol glucuronide | PHUB002673 | 2731 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | | | | | | | | | | | | | Virgin olive oil Secoiridoids / Hydroxytyrosol | | Show Entry |
| Homovanillic alcohol sulfate | Not Available | PHUB002674 | 2732 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | | | | | | | | | | | | | Virgin olive oil Secoiridoids | | Show Entry |
| Hydroxytyrosol glucuronide | Hydroxytyrosol glucuronide | PHUB002675 | 2733 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | | | | | | | | | | | | | | | Hydroxytyrosol / Virgin olive oil Secoiridoids | | Show Entry |
| Hydroxytyrosol sulfate | Hydroxytyrosol-sulfate | PHUB002676 | 2734 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | | | | | | | | | | | | | | | Hydroxytyrosol / Virgin olive oil Secoiridoids / Olive oil (Poly)phenols | | Show Entry |
| Hydroxytyrosol sulfoglucuronide | Not Available | PHUB002677 | 2735 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | | | | | | | | | | | | | | | Hydroxytyrosol | | Show Entry |
| Virgin olive oil Secoiridoids | Not Available | PHUB002678 | 2736 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Homovanillic acid sulfate / Homovanillic acid / Hydroxytyrosol acetate sulfate / Hydroxytyrosol sulfate / Homovanillic alcohol glucuronide / Homovanillic alcohol sulfate / Hydroxytyrosol glucuronide | | Show Entry |
| 3,4-DHPEA-EDA glucuronide | Not Available | PHUB002679 | 2737 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Oleuropein metabolites | | | | | | | | | | | | | | | 3,4-DHPEA-EDA | | Show Entry |
| Schizandrin | Not Available | PHUB002680 | 2738 | 432.21480337 | C24H32O7 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | YEFOAORQXAOVJQ-UHFFFAOYNA-N | | 3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-9-ol | 432.513 | 1.17e-02 g/l | 3.76 | -4.57 | InChI=1/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 | COC1=CC2=C(C(OC)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)(O)C(C)C2 | -2.9563822075017328 | 14.639729749653101 | | | | Show Entry |
| Schisandrol B | Not Available | PHUB002681 | 2739 | 416.183503242 | C23H28O7 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | ZWRRJEICIPUPHZ-SFDCACGMSA-N | | (9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol | 416.47 | 2.60e-02 g/l | 3.37 | -4.21 | InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1 | [H][C@@]1(C)CC2=CC3=C(OCO3)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2C[C@@]1(C)O | -2.956458302161189 | 14.639555779238249 | | | | Show Entry |
| Gomisin N | Not Available | PHUB002682 | 2740 | 400.188588622 | C23H28O6 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Miscellaneous phytochemical metabolites | Miscellaneous phytochemical metabolites | Not Available | | | RTZKSTLPRTWFEV-OLZOCXBDSA-N | | (9R,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaene | 400.471 | 6.62e-03 g/l | 4.37 | -4.78 | InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1 | COC1=C(OC)C(OC)=C2C(C[C@@H](C)[C@@H](C)CC3=CC4=C(OCO4)C(OC)=C23)=C1 | -4.196413763613773 | | | | | Show Entry |
| Cyanidin-diglucuronide | Not Available | PHUB002683 | 2741 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | | | | | | | | | | Cyanidin | | Show Entry |
| Cyanidin-3-glucoside-disulfate | Not Available | PHUB002684 | 2742 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | | | | | | | | | | Cyanidin | | Show Entry |
| Methyl-cyanidin | Not Available | PHUB002685 | 2743 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | | | | | | | | | | Methyl-cyanidin | | Show Entry |
| Methyl-cyanidin-3-glucoside | Not Available | PHUB002686 | 2744 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | | | | | | | | | | Methyl-cyanidin-3-glucoside | | Show Entry |
| Cyanidin-3-o-(2′′-o-xylosyl)rutinoside | Not Available | PHUB002687 | 2745 | 757.21857014 | C33H41O20 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | MSUVUDCULKNUJL-UHFFFAOYNA-O | | | 757.67 | 4.16e+00 g/l | -0.05 | -2.28 | InChI=1/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1 | CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | | | | Cyanidin-3-o-(2′′-o-xylosyl)rutinoside | | Show Entry |
| Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside | Not Available | PHUB002688 | 2746 | 935.245178814 | C42H47O24 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | YZJPIJNLTTVHHD-GXKMNUNHSA-O | | | 935.813 | 8.59e-01 g/l | 1.21 | -3.05 | InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(35(56)31(52)27(13-44)64-42)66-41-37(58)34(55)32(53)28(65-41)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1 | OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | | | | Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside | | Show Entry |
| Cyanidin-3-glucoside-sulfate | Not Available | PHUB002689 | 2747 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | | | | | | | | | | Cyanidin | | Show Entry |
| Cyanidin 3-O-(6″-O-α-rhamnopyranosyl-β-galactopyranoside) | Not Available | PHUB002690 | 2748 | 595.165746718 | C27H31O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | USNPULRDBDVJAO-YSSHIYQNSA-O | | | 595.529 | 9.72e-01 g/l | 0.48 | -2.81 | InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m1/s1 | [H][C@]1(C)O[C@]([H])(OC[C@]2([H])O[C@]([H])(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O | | | | Cyanidin 3-O-(6″-O-α-rhamnopyranosyl-β-galactopyranoside) | | Show Entry |
| Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside) | Not Available | PHUB002691 | 2749 | 919.250264194 | C42H47O23 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | LTQBSQHGAPPKMB-RCSPAENHSA-O | | | 919.814 | 3.48e-01 g/l | 1.28 | -3.44 | InChI=1S/C42H46O23/c1-57-25-8-16(2-5-21(25)45)3-7-30(48)58-13-28-31(49)34(52)37(55)41(64-28)60-15-29-32(50)35(53)39(59-14-27-33(51)36(54)40(56)62-27)42(65-29)63-26-12-19-22(46)10-18(43)11-24(19)61-38(26)17-4-6-20(44)23(47)9-17/h2-12,27-29,31-37,39-42,49-56H,13-15H2,1H3,(H4-,43,44,45,46,47,48)/p+1/t27?,28-,29-,31-,32+,33+,34+,35+,36-,37-,39-,40-,41-,42-/m1/s1 | [H][C@@]1(O)OC([H])(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C[O+]=C(O)C=CC4=CC(OC)=C(O)C=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O | | | | Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside) | | Show Entry |
| Cyanidin-3-(2′′-xylose-6′′-sinapoyl-glucose-galactoside) | Not Available | PHUB002692 | 2750 | 949.260828878 | C43H49O24 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | ATUAHHCEJMJXSV-YMDQUJLASA-O | | | 949.84 | 3.17e-01 g/l | 1.31 | -3.49 | InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)40(61-14-27-34(52)37(55)41(57)64-27)43(67-29)65-26-12-19-21(46)10-18(44)11-23(19)63-39(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-38,40-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/b6-3-/t27?,28-,29-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-,43-/m1/s1 | [H][C@@]1(O)OC([H])(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C\[O+]=C(/O)\C=C/C4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O | | | | Cyanidin-3-(2′′-xylose-6′′-sinapoyl-glucose-galactoside) | | Show Entry |
| Cyanidin-3-(2′′-xylose-6-glucose-galactoside) | Not Available | PHUB002693 | 2751 | 743.202920076 | C32H39O20 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | NAGIWHJSMHJSTH-RQGLMVIFNA-O | | | 743.643 | 3.05e+00 g/l | -0.34 | -2.41 | InChI=1/C32H38O20/c33-7-18-21(38)24(41)27(44)31(51-18)47-9-20-22(39)25(42)29(46-8-19-23(40)26(43)30(45)49-19)32(52-20)50-17-6-12-14(36)4-11(34)5-16(12)48-28(17)10-1-2-13(35)15(37)3-10/h1-6,18-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t18-,19?,20-,21-,22+,23+,24+,25+,26-,27-,29-,30-,31-,32-/s2 | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](OCC3O[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | | | | Cyanidin-3-(2′′-xylose-6-glucose-galactoside) | | Show Entry |
| 3'-Methoxycyanidin | Not Available | PHUB002694 | 2752 | 301.070664559 | C16H13O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | XFDQJKDGGOEYPI-UHFFFAOYSA-O | | 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium | 301.273 | 2.38e-02 g/l | 2.61 | -4.15 | InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1 | COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O | -4.90136353188422 | 6.0123365353908715 | | | | Show Entry |
| 4'-Methoxycyanidin | Not Available | PHUB002695 | 2753 | 301.070664559 | C16H13O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | WWYPDVCAOKXSSR-UHFFFAOYSA-O | | 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1lambda4-chromen-1-ylium | 301.273 | 2.49e-02 g/l | 1.92 | -4.13 | InChI=1S/C16H12O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1 | COC1=C(O)C=C(C=C1)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1 | -4.911088088125941 | 6.012970950722837 | | | | Show Entry |
| Peonidin 3-sophoroside 5-glucoside | Not Available | PHUB002696 | 2754 | 787.229134825 | C34H43O21 | Polyphenols | Flavonoids | Anthocyanins | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | JRZVFIAPPQXNCE-HRTNZEMOSA-O | | | 787.696 | 3.93e+00 g/l | -0.65 | -2.32 | InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1 | [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=[O+]C(=C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C23)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | | | | | | Show Entry |
| Methylcyanidin 3-O-glucoside | Not Available | PHUB002697 | 2755 | 463.123487981 | C22H23O11 | Polyphenols | Flavonoids | Anthocyanins | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | ZZWPMFROUHHAKY-JCCRHKSSNA-O | | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | 463.414 | 4.18e-01 g/l | 1.18 | -3.08 | InChI=1/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22?/s2 | [H][C@]1(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O | -2.9810923799280262 | 6.395525209261993 | | | | Show Entry |
| Methylcyanidin 3-rutinoside | Not Available | PHUB002698 | 2756 | 609.181396783 | C28H33O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | ONQVTPMFYSRRLL-LUDZHGAYNA-O | | | 609.556 | 7.21e-01 g/l | 0.77 | -2.95 | InChI=1/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/s2 | [H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(OC)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O | | 6.39552464605778 | | Methylcyanidin 3-rutinoside | | Show Entry |
| Methylcyanidin 3-xylosylrutinoside | Not Available | PHUB002699 | 2757 | | | Polyphenols | Flavonoids | Anthocyanins | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | | | | | | | | | | Methylcyanidin 3-xylosylrutinoside | | Show Entry |
| Methylcyanidin-3-galactoside | Not Available | PHUB002700 | 2758 | | | Polyphenols | Flavonoids | Anthocyanins | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | | | | | | | | | | Methylcyanidin-3-galactoside | | Show Entry |
| Cyanidin-3-(2′′-xylose-galactoside) | Not Available | PHUB002701 | 2759 | | | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Cyanidin-3-(2′′-xylose-galactoside) | | Show Entry |
| Cyanidin-3-O-(2′′-O-glucosyl)rutinoside | Not Available | PHUB002702 | 2760 | | | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Cyanidin-3-O-(2′′-O-glucosyl)rutinoside | | Show Entry |
| Methyl cyanidin-3-O-sophoroside | Not Available | PHUB002703 | 2761 | | | Polyphenols | Flavonoids | Anthocyanins | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | | | | | | | | | | Methyl cyanidin-3-O-sophoroside | | Show Entry |
| Petunidin 3-O-β-glucopyranoside | Not Available | PHUB002704 | 2762 | | | Polyphenols | Flavonoids | Anthocyanins | (Poly)phenol metabolites | Flavonoid metabolites | Anthocyanidins (parent and host metabolites) | | | | | | | | | | | | | | | Petunidin 3-O-β-glucopyranoside | | Show Entry |
| Perillic acid-8,9-diol glucuronide | 8,9-dihydroxy-p-menth-1-en-7-oic acid glucuronide | PHUB002705 | 2763 | 376.136946973 | C16H24O10 | Not Available | Not Available | Not Available | Terpenoid metabolites | Monoterpenoid metabolites | Not Available | 8,9-dihydroxy-p-menth-1-enoic-7-glucuronide | | KEOMKUABFYZJJX-UHFFFAOYNA-N | | 6-[4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 376.358 | 1.65e+01 g/l | -1.12 | -1.36 | InChI=1/C16H24O10/c1-16(24,6-17)8-4-2-7(3-5-8)14(23)26-15-11(20)9(18)10(19)12(25-15)13(21)22/h2,8-12,15,17-20,24H,3-6H2,1H3,(H,21,22) | CC(O)(CO)C1CCC(=CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O | -3.0717695803393994 | 3.399599857282488 | | Limonene | | Show Entry |
| Pinocarveol | Not Available | PHUB002706 | 2764 | 152.120115135 | C10H16O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | 10-Pinen-3-ol | | LCYXQUJDODZYIJ-UHFFFAOYNA-N | 5947-36-4 | 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol | 152.237 | 1.76e+00 g/l | 2.24 | -1.94 | InChI=1/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3 | CC1(C)C2CC1C(=C)C(O)C2 | -1.5139735302532713 | 17.937417626307106 | Roman camomile | | | Show Entry |
| Pinocarvone | Not Available | PHUB002707 | 2765 | 150.104465071 | C10H14O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | TZDMGBLPGZXHJI-UHFFFAOYNA-N | 30460-92-5 | 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one | 150.221 | 6.16e-01 g/l | 2.28 | -2.39 | InChI=1/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3 | CC1(C)C2CC1C(=C)C(=O)C2 | -4.991396238530265 | | Roman camomile | | | Show Entry |
| Anthenobilic acid | 2,3-dihydroxy-trans-cinnamic acid | PHUB002708 | 2766 | 180.042258738 | C9H8O4 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | | | SIUKXCMDYPYCLH-SNAWJCMRSA-N | 31082-90-3 | (2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid | 180.159 | 1.66e+00 g/l | 1.66 | -2.04 | InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+ | OC(=O)\C=C\C1=C(O)C(O)=CC=C1 | -6.301002878847683 | 3.482416775205874 | Roman camomile | | | Show Entry |
| Ferulic acid-3-glucuronide | 4’-methoxycinnamic acid-3’-glucuronide | PHUB002709 | 2767 | 370.08999678 | C16H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | Ferulic acid-3-glucuronide; Ferulic acid-3'-glucuronide | | SHJZLGVIOYFHCB-CZAMIVPPNA-N | | (2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 370.31 | 4.18e+00 g/l | -0.23 | -1.95 | InChI=1/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/s2 | [H]\C(=C(\[H])C1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(OC)C=C1)C(O)=O | -3.686827977923865 | 2.963519929853911 | | | | Show Entry |
| Cassiastearoptene | 2-Methoxycinnamaldehyde | PHUB002710 | 2768 | 162.068079562 | C10H10O2 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | o-Methoxycinnamaldehyde | | KKVZAVRSVHUSPL-GQCTYLIASA-N | 60125-24-8, 1504-74-1 | (2E)-3-(2-methoxyphenyl)prop-2-enal | 162.188 | 3.11e-01 g/l | 2.05 | -2.72 | InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+ | COC1=CC=CC=C1\C=C\C=O | -4.496182148588888 | | Roman camomile | | | Show Entry |
| trans-Cinnamyl alcohol | Not Available | PHUB002711 | 2769 | 134.073164942 | C9H10O | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | (E)-cinnamyl alcohol | | OOCCDEMITAIZTP-QPJJXVBHSA-N | 4407-36-7 | (2E)-3-phenylprop-2-en-1-ol | 134.178 | 2.34e+00 g/l | 1.93 | -1.76 | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ | OC\C=C\C1=CC=CC=C1 | -2.526312659594935 | 15.62297059992013 | Cinnamon | | | Show Entry |
| Ferulic acid-3'-sulfate | Not Available | PHUB002712 | 2770 | 274.014723836 | C10H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | DCMKMHVTKFJMAU-HWKANZROSA-N | | (2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid | 274.24 | 4.19e-01 g/l | -0.33 | -2.82 | InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+ | COC1=C(OS(O)(=O)=O)C=C(\C=C\C(O)=O)C=C1 | -4.91614539135131 | -2.199789619611262 | | | | Show Entry |
| Rosmarinic acid-3-glucuronide | Rosmarinic acid-3-glucuronide | PHUB002713 | 2771 | 536.116605453 | C24H24O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | FYIJRGOUQNZYMT-IYRYNMHPSA-N | | (2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 536.442 | 5.56e-01 g/l | 1.95 | -2.98 | InChI=1S/C24H24O14/c25-12-4-2-11(7-14(12)27)9-16(22(32)33)36-17(28)6-3-10-1-5-13(26)15(8-10)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18-,19-,20+,21-,24+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(\C=C\C(=O)O[C@@H](CC3=CC(O)=C(O)C=C3)C(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O | -3.7319986699708827 | 2.821778609827067 | | | | Show Entry |
| Rosmarinic acid-4'-glucuronide | Rosmarinic acid-4'-glucuronide | PHUB002714 | 2772 | 536.116605453 | C24H24O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | CYQSQUFANHHPDG-YLJHFLKJSA-N | | (6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 536.442 | 5.90e-01 g/l | 1.88 | -2.96 | InChI=1S/C24H24O14/c25-12-4-1-10(7-14(12)27)3-6-17(28)36-16(22(32)33)9-11-2-5-13(26)15(8-11)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24+/m0/s1 | OC1C(O)[C@H](OC2=C(O)C=CC(C[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)=O)=C2)OC(C1O)C(O)=O | -3.7319986699631564 | 2.7809777676334777 | | | | Show Entry |
| Rosmarinic acid-3'-glucuronide | Rosmarinic acid-3'-glucuronide | PHUB002715 | 2773 | 536.116605453 | C24H24O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | MDPBOLJGKVBHNB-YLJHFLKJSA-N | | (6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 536.442 | 5.54e-01 g/l | 1.94 | -2.99 | InChI=1S/C24H24O14/c25-12-4-1-10(7-13(12)26)3-6-17(28)36-16(22(32)33)9-11-2-5-15(14(27)8-11)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24+/m0/s1 | OC1C(O)[C@H](OC2=C(O)C=C(C[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)=O)C=C2)OC(C1O)C(O)=O | -3.7319986699562695 | 2.7505740606748135 | | | | Show Entry |
| 3'-Methoxyrosmarinic acid-3-glucuronide | 3'-Methoxyrosmarinic acid-3-glucuronide | PHUB002716 | 2774 | 550.132255517 | C25H26O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | GKIYGPOTIRNIHI-UKWNDTRWSA-N | | (2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 550.469 | 3.22e-01 g/l | 1.87 | -3.23 | InChI=1S/C25H26O14/c1-36-15-6-3-12(8-14(15)27)10-17(23(32)33)37-18(28)7-4-11-2-5-13(26)16(9-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(O)C=C2)C(O)=O)C=C1 | -3.6868279771414696 | 2.8557329886279144 | | | | Show Entry |
| 3-Methoxyrosmarinic acid-3'-glucuronide | 3-Methoxyrosmarinic acid-3'-glucuronide | PHUB002717 | 2775 | 550.132255517 | C25H26O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | AQFHWWSEXIFPCF-SZFBBADZSA-N | | (6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 550.469 | 3.14e-01 g/l | 1.83 | -3.24 | InChI=1S/C25H26O14/c1-36-16-9-11(2-5-13(16)26)4-7-18(28)37-17(23(32)33)10-12-3-6-15(14(27)8-12)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19?,20?,21?,22?,25+/m0/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O[C@@H]3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(O)=O)=C1 | -3.686827975275016 | 2.747965364705231 | | | | Show Entry |
| Rosmarinic acid-4-glucuronide | Rosmarinic acid-4-glucuronide | PHUB002719 | 2777 | 536.116605453 | C24H24O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | HPDJIRRRFHPVHR-IYRYNMHPSA-N | | (2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 536.442 | 4.88e-01 g/l | 2.01 | -3.04 | InChI=1S/C24H24O14/c25-12-4-1-11(8-13(12)26)9-16(22(32)33)36-17(28)6-3-10-2-5-15(14(27)7-10)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18-,19-,20+,21-,24+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=C(\C=C\C(=O)O[C@@H](CC3=CC(O)=C(O)C=C3)C(O)=O)C=C2)O[C@@H]([C@H]1O)C(O)=O | -3.731998669956291 | 2.7865916315444847 | | | | Show Entry |
| 4'-Methoxyrosmarinic acid-4-glucuronide | 4'-Methoxyrosmarinic acid-4-glucuronide | PHUB002722 | 2780 | 550.132255517 | C25H26O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | QXHUHHGKRITJNV-UKWNDTRWSA-N | | (2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 550.469 | 3.02e-01 g/l | 1.92 | -3.26 | InChI=1S/C25H26O14/c1-36-16-9-12(2-5-13(16)26)10-17(23(32)33)37-18(28)7-4-11-3-6-15(14(27)8-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1 | COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)=C1 | -3.686827975281513 | 2.8177719381343223 | | | | Show Entry |
| 3'-Methoxyrosmarinic acid-4-glucuronide | 3'-Methoxyrosmarinic acid-4-glucuronide | PHUB002723 | 2781 | 550.132255517 | C25H26O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | VPQLDWHANFUEGK-UKWNDTRWSA-N | | (2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 550.469 | 3.05e-01 g/l | 1.92 | -3.26 | InChI=1S/C25H26O14/c1-36-15-5-3-12(9-13(15)26)10-17(23(32)33)37-18(28)7-4-11-2-6-16(14(27)8-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)C=C1 | -3.686827975281513 | 2.8177712380950775 | | | | Show Entry |
| 4'-Methoxyrosmarinic acid-3-glucuronide | 4'-Methoxyrosmarinic acid-3-glucuronide | PHUB002724 | 2782 | 550.132255517 | C25H26O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | CIIXCNAZFFMPGR-UKWNDTRWSA-N | | (2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 550.469 | 3.18e-01 g/l | 1.87 | -3.24 | InChI=1S/C25H26O14/c1-36-15-9-12(3-6-13(15)26)10-17(23(32)33)37-18(28)7-4-11-2-5-14(27)16(8-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1 | COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(O)C=C2)C(O)=O)=C1 | -3.6868279771414696 | 2.8557337532361493 | | | | Show Entry |
| 4-Methoxyrosmarinic acid-3-glucuronide | 4-Methoxyrosmarinic acid-3-glucuronide | PHUB002725 | 2783 | 550.132255517 | C25H26O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | JBSOYSXERRIQDD-UKWNDTRWSA-N | | (2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 550.469 | 3.15e-01 g/l | 1.84 | -3.24 | InChI=1S/C25H26O14/c1-36-15-6-3-11(9-16(15)38-25-21(31)19(29)20(30)22(39-25)24(34)35)4-7-18(28)37-17(23(32)33)10-12-2-5-13(26)14(27)8-12/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1 | COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1 | -3.686827977923865 | 2.85397795985441 | | | | Show Entry |
| 4'-Methoxyrosmarinic acid-3'-glucuronide | 4'-Methoxyrosmarinic acid-3'-glucuronide | PHUB002726 | 2784 | 550.132255517 | C25H26O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | ZGJAHABGVFVIBD-SUURLBJMSA-N | | 6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 550.469 | 3.12e-01 g/l | 1.83 | -3.25 | InChI=1S/C25H26O14/c1-36-16-9-12(3-6-15(16)38-25-21(31)19(29)20(30)22(39-25)24(34)35)10-17(23(32)33)37-18(28)7-4-11-2-5-13(26)14(27)8-11/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19?,20?,21?,22?,25?/m0/s1 | COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=C1 | -3.6868279760573377 | 2.8233086549158175 | | | | Show Entry |
| 3-Methoxyrosmarinic acid-4'-glucuronide | 3-Methoxyrosmarinic acid-4'-glucuronide | PHUB002727 | 2785 | 550.132255517 | C25H26O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | SAGPTBOGDLJRQW-UKWNDTRWSA-N | | (2S,3S,4S,5R,6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 550.469 | 3.41e-01 g/l | 1.77 | -3.21 | InChI=1S/C25H26O14/c1-36-15-8-11(2-5-13(15)26)4-7-18(28)37-17(23(32)33)10-12-3-6-14(27)16(9-12)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(O)C=C2)C(O)=O)=C1 | -3.6868279761517733 | 2.778352838937832 | | | | Show Entry |
| 3,4'-Dimethoxyrosmarinic acid-3'-glucuronide | 3,4'-Dimethoxyrosmarinic acid-3'-glucuronide | PHUB002728 | 2786 | 564.147905582 | C26H28O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | PIYVXHFCXVCCBP-WFTSJXPJSA-N | | (2S,3S,4S,5R,6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 564.496 | 2.59e-01 g/l | 1.60 | -3.34 | InChI=1S/C26H28O14/c1-36-16-9-12(3-6-14(16)27)5-8-19(28)38-18(24(32)33)11-13-4-7-15(17(10-13)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)=C1 | -3.6868279760573377 | 2.820724942638299 | | | | Show Entry |
| Cinnzeylanine | Not Available | PHUB002729 | 2787 | 426.225368055 | C22H34O8 | Terpenoids | Diterpenoids | Not Available | Not Available | Not Available | Not Available | | | DFYFOAFKHRTQLA-UHFFFAOYNA-N | 62203-47-8 | | 426.506 | 1.36e+01 g/l | 0.21 | -1.50 | InChI=1/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3 | CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(OC(C)=O)C(C)CCC35O)C2(O)C14C | -3.302292980008715 | 11.320110998745221 | Cinnamon | | | Show Entry |
| Cinnamyl acetate | Not Available | PHUB002730 | 2788 | 176.083729626 | C11H12O2 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | | | WJSDHUCWMSHDCR-UHFFFAOYSA-N | 21040-45-9, 103-54-8 | 3-phenylprop-2-en-1-yl acetate | 176.215 | 1.40e-01 g/l | 2.92 | -3.10 | InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3 | CC(=O)OCC=CC1=CC=CC=C1 | -7.004438223439601 | | Cinnamon | | | Show Entry |
| 3',4-Dimethoxyrosmarinic acid-4'-glucuronide | 3',4-Dimethoxyrosmarinic acid-4'-glucuronide | PHUB002731 | 2789 | 564.147905582 | C26H28O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | ZSJJSZJVEBNLNX-WFTSJXPJSA-N | | (2S,3S,4S,5R,6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 564.496 | 2.57e-01 g/l | 1.59 | -3.34 | InChI=1S/C26H28O14/c1-36-15-6-3-12(9-14(15)27)5-8-19(28)38-18(24(32)33)11-13-4-7-16(37-2)17(10-13)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1 | COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C=C2)C(O)=O)C=C1 | -3.6868279769341314 | 2.8437043640670385 | | | | Show Entry |
| 3,3'-Dimethoxy rosmarinic acid-4'-glucuronide | 3,3'-Dimethoxy rosmarinic acid-4'-glucuronide | PHUB002732 | 2790 | 564.147905582 | C26H28O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | UEFUBYYKTPCRID-WFTSJXPJSA-N | | (2S,3S,4S,5R,6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 564.496 | 2.65e-01 g/l | 1.58 | -3.33 | InChI=1S/C26H28O14/c1-36-15-7-4-13(10-17(15)39-26-22(31)20(29)21(30)23(40-26)25(34)35)11-18(24(32)33)38-19(28)8-5-12-3-6-14(27)16(9-12)37-2/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C=C2)C(O)=O)=C1 | -3.6868279769341314 | 2.843674922444209 | | | | Show Entry |
| 4,4'-Dimethoxyrosmarinic acid-3'-glucuronide | 4,4'-Dimethoxyrosmarinic acid-3'-glucuronide | PHUB002733 | 2791 | 564.147905582 | C26H28O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | MSWNCSUFRRCKKO-WFTSJXPJSA-N | | (2S,3S,4S,5R,6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 564.496 | 2.59e-01 g/l | 1.59 | -3.34 | InChI=1S/C26H28O14/c1-36-15-6-3-12(9-14(15)27)5-8-19(28)38-18(24(32)33)11-13-4-7-16(17(10-13)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1 | COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)C=C1 | -3.6868279760573377 | 2.8207542471022387 | | | | Show Entry |
| 3',4-Dimethoxyrosmarinic acid-3-glucuronide | 3',4-Dimethoxyrosmarinic acid-3-glucuronide | PHUB002734 | 2792 | 564.147905582 | C26H28O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | VDBIVKCIKJLXPO-WFTSJXPJSA-N | | (2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | 564.496 | 2.45e-01 g/l | 1.56 | -3.36 | InChI=1S/C26H28O14/c1-36-15-6-4-13(9-14(15)27)11-18(24(32)33)38-19(28)8-5-12-3-7-16(37-2)17(10-12)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C=C2)C(O)=O)C=C1 | -3.686827977923865 | 2.891265873853776 | | | | Show Entry |
| 3,4'-Dimethoxyrosmarinic acid | 3,4'-Dimethoxy rosmarinic acid | PHUB002735 | 2793 | 388.115817604 | C20H20O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | DSXOFGURDWYPDP-MOTZXUDYSA-N | | (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid | 388.372 | 2.89e-02 g/l | 3.02 | -4.13 | InChI=1S/C20H20O8/c1-26-16-9-12(3-6-14(16)21)5-8-19(23)28-18(20(24)25)11-13-4-7-15(22)17(10-13)27-2/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+/t18-/m0/s1 | COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=C1 | -4.589606171606146 | 3.194096885345104 | | | | Show Entry |
| 3,3'-Dimethoxyrosmarinic acid | 3,3'-Dimethoxyrosmarinic acid | PHUB002736 | 2794 | 388.115817604 | C20H20O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | GKOMKHRFZBIFKK-MOTZXUDYSA-N | | (2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid | 388.372 | 2.95e-02 g/l | 3.04 | -4.12 | InChI=1S/C20H20O8/c1-26-16-7-4-13(9-15(16)22)11-18(20(24)25)28-19(23)8-5-12-3-6-14(21)17(10-12)27-2/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+/t18-/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)C=C1 | -4.5889389612201255 | 3.194095262595402 | | | | Show Entry |
| 4,4'-Dimethoxyrosmarinic acid | 4,4'-Dimethoxyrosmarinic acid | PHUB002737 | 2795 | 388.115817604 | C20H20O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | CNZAGOLQZOPCTJ-MOTZXUDYSA-N | | (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid | 388.372 | 2.97e-02 g/l | 3.03 | -4.12 | InChI=1S/C20H20O8/c1-26-16-7-4-12(9-15(16)22)5-8-19(23)28-18(20(24)25)11-13-3-6-14(21)17(10-13)27-2/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+/t18-/m0/s1 | COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(O)C=C2)C(O)=O)C=C1 | -4.58752815890205 | 3.194160300764379 | | | | Show Entry |
| 3-Methoxyrosmarinic acid | Not Available | PHUB002738 | 2796 | 374.10016754 | C19H18O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | OEJOTRCRBCKZAL-PFWMLDTASA-N | | (2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid | 374.345 | 1.84e-02 g/l | 2.93 | -4.31 | InChI=1S/C19H18O8/c1-26-16-9-11(2-6-14(16)21)4-7-18(23)27-17(19(24)25)10-12-3-5-13(20)15(22)8-12/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)=C1 | -4.889055147591282 | 3.1254914209323803 | | | | Show Entry |
| 4-Methoxyrosmarinic acid | 4-Methoxyrosmarinic acid | PHUB002739 | 2797 | 374.10016754 | C19H18O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | JQXGDEIJPJRLRQ-PFWMLDTASA-N | | (2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid | 374.345 | 1.89e-02 g/l | 2.95 | -4.30 | InChI=1S/C19H18O8/c1-26-16-6-3-11(8-15(16)22)4-7-18(23)27-17(19(24)25)10-12-2-5-13(20)14(21)9-12/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1 | COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1 | -4.884924011853442 | 3.1255570433793 | | | | Show Entry |
| 3'-Methoxyrosmarinic acid | 3'-Methoxyrosmarinic acid | PHUB002740 | 2798 | 374.10016754 | C19H18O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | GJNOIPOLHHJQQW-PFWMLDTASA-N | | (2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid | 374.345 | 1.87e-02 g/l | 2.94 | -4.30 | InChI=1S/C19H18O8/c1-26-16-6-3-12(9-15(16)22)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)14(21)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)C=C1 | -4.886012523225265 | 3.1997019027916327 | | | | Show Entry |
| 4'-Methoxyrosmarinic acid | 4'-Methoxyrosmarinic acid | PHUB002741 | 2799 | 374.10016754 | C19H18O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | NFSDQICEPLDULQ-PFWMLDTASA-N | | (2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid | 374.345 | 1.78e-02 g/l | 2.94 | -4.32 | InChI=1S/C19H18O8/c1-26-16-9-12(3-6-14(16)21)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1 | COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=C1 | -4.88733584144007 | 3.199703526863718 | | | | Show Entry |
| 4,4'-Dimethoxyrosmarinic acid-3-glucuronide | 4,4'-Dimethoxyrosmarinic acid-3-glucuronide | PHUB002742 | 2800 | 564.147905582 | C26H28O14 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | AJGFVPRLNAGALB-WFTSJXPJSA-N | | | 564.496 | 2.52e-01 g/l | 1.55 | -3.35 | InChI=1S/C26H28O14/c1-36-15-7-4-12(9-17(15)39-26-22(31)20(29)21(30)23(40-26)25(34)35)5-8-19(28)38-18(24(32)33)11-13-3-6-14(27)16(10-13)37-2/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1 | COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C=C2)C(O)=O)=C1 | | | | | | Show Entry |
| 3,3'-Dimethoxyrosmarinic acid-4'-sulfate | 3,3'-Dimethoxyrosmarinic acid-4'-sulfate | PHUB002743 | 2801 | 468.072632638 | C20H20O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | WAWNWUBURNQKAE-MOTZXUDYSA-N | | (2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid | 468.43 | 5.60e-02 g/l | 0.75 | -3.92 | InChI=1S/C20H20O11S/c1-28-15-7-4-13(10-17(15)31-32(25,26)27)11-18(20(23)24)30-19(22)8-5-12-3-6-14(21)16(9-12)29-2/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(OS(O)(=O)=O)=C(OC)C=C2)C(O)=O)=C1 | -4.602794922630727 | -2.2063671230815114 | | | | Show Entry |
| 3,3'-Dimethoxyrosmarinic acid-4-sulfate | 3,3'-Dimethoxyrosmarinic acid-4-sulfate | PHUB002744 | 2802 | 468.072632638 | C20H20O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | POBKEEUKHSYXGY-MOTZXUDYSA-N | | (2S)-3-(3-hydroxy-4-methoxyphenyl)-2-{[(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid | 468.43 | 4.93e-02 g/l | 0.81 | -3.98 | InChI=1S/C20H20O11S/c1-28-15-6-4-13(9-14(15)21)11-18(20(23)24)30-19(22)8-5-12-3-7-16(17(10-12)29-2)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1 | -4.602867157036042 | -2.2460772036587535 | | | | Show Entry |
| 4,3'-Dimethoxurosmarinic acid-3'-sulfate | 4,3'-Dimethoxurosmarinic acid-3'-sulfate | PHUB002745 | 2803 | 468.072632638 | C20H20O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | PSZVXEXUGZBJOW-MOTZXUDYSA-N | | (2S)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid | 468.43 | 5.27e-02 g/l | 0.79 | -3.95 | InChI=1S/C20H20O11S/c1-28-15-6-3-12(9-14(15)21)5-8-19(22)30-18(20(23)24)11-13-4-7-16(17(10-13)29-2)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1 | COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1 | -4.601423570216491 | -2.232765984286233 | | | | Show Entry |
| 4,4'-Dimethoxyrosmarinic acid-3-sulfate | 4,4'-Dimethoxyrosmarinic acid-3-sulfate | PHUB002746 | 2804 | 468.072632638 | C20H20O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | SUOSUNQIYJLSGW-MOTZXUDYSA-N | | (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid | 468.43 | 5.26e-02 g/l | 0.77 | -3.95 | InChI=1S/C20H20O11S/c1-28-15-7-4-12(9-17(15)31-32(25,26)27)5-8-19(22)30-18(20(23)24)11-13-3-6-14(21)16(10-13)29-2/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1 | COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(OC)C=C2)C(O)=O)=C1 | -4.601501755447183 | -2.2414965945052545 | | | | Show Entry |
| 3,4'-Dimethoxyrosmarinic acid-3'-sulfate | 3,4'-Dimethoxyrosmarinic acid-3'-sulfate | PHUB002747 | 2805 | 468.072632638 | C20H20O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | HJLLKXGWNXNMGO-MOTZXUDYSA-N | | (2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid | 468.43 | 5.22e-02 g/l | 0.78 | -3.95 | InChI=1S/C20H20O11S/c1-28-16-9-12(3-6-14(16)21)5-8-19(22)30-18(20(23)24)11-13-4-7-15(17(10-13)29-2)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(O)=O)=C1 | -4.603555291286338 | -2.2327751434335137 | | | | Show Entry |
| 3,4'-Dimethoxyrosmarinic acid-4-sulfate | 3,4'-Dimethoxyrosmarinic acid-4-sulfate | PHUB002748 | 2806 | 468.072632638 | C20H20O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | POBKEEUKHSYXGY-MOTZXUDYSA-N | | (2S)-3-(3-hydroxy-4-methoxyphenyl)-2-{[(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid | 468.43 | 4.93e-02 g/l | 0.81 | -3.98 | InChI=1S/C20H20O11S/c1-28-15-6-4-13(9-14(15)21)11-18(20(23)24)30-19(22)8-5-12-3-7-16(17(10-12)29-2)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1 | -4.602867157036042 | -2.2460772036587535 | | | | Show Entry |
| 4,3'-Dimethoxyrosmarinic acid-4'-sulfate | 4,3'-Dimethoxyrosmarinic acid-4'-sulfate | PHUB002749 | 2807 | 468.072632638 | C20H20O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | VOPCFDWIPCFXKP-MOTZXUDYSA-N | | (2S)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid | 468.43 | 5.67e-02 g/l | 0.76 | -3.92 | InChI=1S/C20H20O11S/c1-28-15-6-3-12(9-14(15)21)5-8-19(22)30-18(20(23)24)11-13-4-7-16(29-2)17(10-13)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1 | COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(OS(O)(=O)=O)=C(OC)C=C2)C(O)=O)C=C1 | -4.600666111290747 | -2.2063585041562197 | | | | Show Entry |
| 4,3'-Dimethoxyrosmarinic acid-3-sulfate | 4,3'-Dimethoxyrosmarinic acid-3-sulfate | PHUB002750 | 2808 | 468.072632638 | C20H20O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | WOBUPWDFWBDULM-MOTZXUDYSA-N | | (2S)-3-(3-hydroxy-4-methoxyphenyl)-2-{[(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid | 468.43 | 5.35e-02 g/l | 0.78 | -3.94 | InChI=1S/C20H20O11S/c1-28-15-6-4-13(9-14(15)21)11-18(20(23)24)30-19(22)8-5-12-3-7-16(29-2)17(10-12)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(OC)C=C2)C(O)=O)C=C1 | -4.600820558467274 | -2.2414935989131717 | | | | Show Entry |
| 3'-Methoxyrosmarinic acid-3-sulfate | 3'-Methoxyrosmarinic acid-3-sulfate | PHUB002751 | 2809 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | VMPXBHSYJIOIFU-PFWMLDTASA-N | | (2S)-2-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid | 454.4 | 1.05e-01 g/l | 0.87 | -3.64 | InChI=1S/C19H18O11S/c1-28-15-6-3-12(8-14(15)21)10-17(19(23)24)29-18(22)7-4-11-2-5-13(20)16(9-11)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(O)C=C2)C(O)=O)C=C1 | -4.407566331954671 | -2.341064457177851 | | | | Show Entry |
| 3'-Methoxyrosmarinic acid-4'-sulfate | 3'-Methoxyrosmarinic acid-4'-sulfate | PHUB002752 | 2810 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | PPCUCABJRGVBMP-PFWMLDTASA-N | | (2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid | 454.4 | 1.11e-01 g/l | 0.79 | -3.61 | InChI=1S/C19H18O11S/c1-28-15-6-3-12(9-16(15)30-31(25,26)27)10-17(19(23)24)29-18(22)7-4-11-2-5-13(20)14(21)8-11/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(OS(O)(=O)=O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)C=C1 | -4.912092045822537 | -2.20725963165009 | | | | Show Entry |
| 3'-Methoxyrosmarinic acid-4-sulfate | 3'-Methoxyrosmarinic acid-4-sulfate | PHUB002753 | 2811 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | HAJPJUNIJWSZDS-PFWMLDTASA-N | | (2S)-2-{[(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid | 454.4 | 9.90e-02 g/l | 0.89 | -3.66 | InChI=1S/C19H18O11S/c1-28-15-5-3-12(9-13(15)20)10-17(19(23)24)29-18(22)7-4-11-2-6-16(14(21)8-11)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1 | -4.428270848933078 | -2.351197350214656 | | | | Show Entry |
| 4'-Methoxyrosmarinic acid-3'-sulfate | 4'-Methoxyrosmarinic acid-3'-sulfate | PHUB002754 | 2812 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | FTTBDICCHQILMW-PFWMLDTASA-N | | (2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid | 454.4 | 1.03e-01 g/l | 0.80 | -3.64 | InChI=1S/C19H18O11S/c1-28-16-9-12(3-6-15(16)30-31(25,26)27)10-17(19(23)24)29-18(22)7-4-11-2-5-13(20)14(21)8-11/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(OS(O)(=O)=O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=C1 | -4.913531978280289 | -2.233723670345843 | | | | Show Entry |
| 4'-Methoxyrosmarinic acid-3-sulfate | 4'-Methoxyrosmarinic acid-3-sulfate | PHUB002755 | 2813 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | TWDMNFPKJNSBPM-PFWMLDTASA-N | | (2S)-2-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid | 454.4 | 9.95e-02 g/l | 0.87 | -3.66 | InChI=1S/C19H18O11S/c1-28-15-9-12(3-6-13(15)20)10-17(19(23)24)29-18(22)7-4-11-2-5-14(21)16(8-11)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(O)C=C2)C(O)=O)=C1 | -4.407566331954671 | -2.341068224690026 | | | | Show Entry |
| 4'-Methoxyrosmarinic acid-4-sulfate | 4'-Methoxyrosmarinic acid-4-sulfate | PHUB002756 | 2814 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | YKXGFLQRIUYKIY-PFWMLDTASA-N | | (2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid | 454.4 | 9.67e-02 g/l | 0.88 | -3.67 | InChI=1S/C19H18O11S/c1-28-16-9-12(2-5-13(16)20)10-17(19(23)24)29-18(22)7-4-11-3-6-15(14(21)8-11)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)C(O)=O)=C1 | -4.428270848933078 | -2.351201206664303 | | | | Show Entry |
| 3-Methoxyrosmarinic acid-4-sulfate | 3-Methoxyrosmarinic acid-4-sulfate | PHUB002757 | 2815 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | JBUIGLBRBPAOME-PFWMLDTASA-N | | (2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid | 454.4 | 1.02e-01 g/l | 0.81 | -3.65 | InChI=1S/C19H18O11S/c1-28-16-9-11(3-6-15(16)30-31(25,26)27)4-7-18(22)29-17(19(23)24)10-12-2-5-13(20)14(21)8-12/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)=C1 | -4.915282067536541 | -2.247062622696015 | | | | Show Entry |
| 3-Methoxyrosmarinic acid-3'-sulfate | 3-Methoxyrosmarinic acid-3'-sulfate | PHUB002758 | 2816 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | AZNKUMLFTOMIEG-PFWMLDTASA-N | | (2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid | 454.4 | 9.94e-02 g/l | 0.92 | -3.66 | InChI=1S/C19H18O11S/c1-28-16-9-11(2-5-13(16)20)4-7-18(22)29-17(19(23)24)10-12-3-6-15(14(21)8-12)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(OS(O)(=O)=O)C=C2)C(O)=O)=C1 | -4.420018766836856 | -2.3260431910970816 | | | | Show Entry |
| 3-Methoxyrosmarinic acid-4'-sulfate | 3-Methoxyrosmarinic acid-4'-sulfate | PHUB002759 | 2817 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | BICNRQJTGHJHBE-PFWMLDTASA-N | | (2S)-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid | 454.4 | 1.03e-01 g/l | 0.89 | -3.65 | InChI=1S/C19H18O11S/c1-28-15-8-11(2-5-13(15)20)4-7-18(22)29-17(19(23)24)10-12-3-6-14(21)16(9-12)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(OS(O)(=O)=O)=C(O)C=C2)C(O)=O)=C1 | -4.413503658120334 | -2.289618132641027 | | | | Show Entry |
| 4-Methoxyrosmarinic acid-3-sulfate | 4-Methoxyrosmarinic acid-3-sulfate | PHUB002760 | 2818 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | VALNDVYVSUYGEL-PFWMLDTASA-N | | (2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid | 454.4 | 1.06e-01 g/l | 0.80 | -3.63 | InChI=1S/C19H18O11S/c1-28-15-6-3-11(9-16(15)30-31(25,26)27)4-7-18(22)29-17(19(23)24)10-12-2-5-13(20)14(21)8-12/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(OS(O)(=O)=O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1 | -4.911102252766569 | -2.2424686694276317 | | | | Show Entry |
| 4-Methoxyrosmarinic acid-4'-sulfate | 4-Methoxyrosmarinic acid-4'-sulfate | PHUB002761 | 2819 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | WBRJNMFMCYNONW-PFWMLDTASA-N | | (2S)-3-[3-hydroxy-4-(sulfooxy)phenyl]-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid | 454.4 | 9.86e-02 g/l | 0.91 | -3.66 | InChI=1S/C19H18O11S/c1-28-15-5-2-11(8-13(15)20)4-7-18(22)29-17(19(23)24)10-12-3-6-16(14(21)9-12)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1 | -4.420018766836856 | -2.3260318379235008 | | | | Show Entry |
| 4-Methoxyrosamrinic acid-4'-sulfate | 4-Methoxyrosamrinic acid-4'-sulfate | PHUB002762 | 2820 | 454.056982574 | C19H18O11S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | WBRJNMFMCYNONW-PFWMLDTASA-N | | (2S)-3-[3-hydroxy-4-(sulfooxy)phenyl]-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid | 454.4 | 9.86e-02 g/l | 0.91 | -3.66 | InChI=1S/C19H18O11S/c1-28-15-5-2-11(8-13(15)20)4-7-18(22)29-17(19(23)24)10-12-3-6-16(14(21)9-12)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1 | COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1 | -4.420018766836856 | -2.3260318379235008 | | | | Show Entry |
| 3,4-dihydroxyphenyllactic acid | 3,4-dihydroxyphenyllactic acid | PHUB002763 | 2821 | 198.052823422 | C9H10O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | PAFLSMZLRSPALU-UHFFFAOYSA-N | | 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid | 198.174 | 6.70e+00 g/l | 0.77 | -1.47 | InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) | OC(CC1=CC=C(O)C(O)=C1)C(O)=O | -3.8352708457687448 | 3.258224734768921 | | | | Show Entry |
| 3-Methoxy,4-hydroxyphenyllactic acid | 3-Methoxy,4-hydroxyphenyllactic acid | PHUB002764 | 2822 | 212.068473486 | C10H12O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | SVYIZYRTOYHQRE-UHFFFAOYSA-N | | 2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid | 212.201 | 4.30e+00 g/l | 1.08 | -1.69 | InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14) | COC1=CC(CC(O)C(O)=O)=CC=C1O | -3.8355517102509062 | 3.372018315408929 | | | | Show Entry |
| 4-Methoxy,3-hydroxyphenyllactic acid | 4-Methoxy,3-hydroxyphenyllactic acid | PHUB002765 | 2823 | 212.068473486 | C10H12O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | UIQJPTIJLALAGB-UHFFFAOYNA-N | | 2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid | 212.201 | 4.63e+00 g/l | 1.09 | -1.66 | InChI=1/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14) | COC1=CC=C(CC(O)C(O)=O)C=C1O | -3.8357555205546174 | 3.3720154215010756 | | | | Show Entry |
| 4-Methoxyphenyllactic acid-3-glucuronide | 4-Methoxyphenyllactic acid-3-glucuronide | PHUB002766 | 2824 | 388.100561464 | C16H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | ATBSVFCQRJGNKZ-HVFJAJQANA-N | | (2R,3R,4R,5S,6R)-6-[5-(2-carboxy-2-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 388.325 | 8.10e+00 g/l | -1.04 | -1.68 | InChI=1/C16H20O11/c1-25-8-3-2-6(4-7(17)14(21)22)5-9(8)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16-20H,4H2,1H3,(H,21,22)(H,23,24)/t7?,10-,11-,12+,13-,16+/s2 | COC1=CC=C(CC(O)C(O)=O)C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O | -3.6868279769341314 | 2.880535069106352 | | | | Show Entry |
| 3-Methoxyphenyllactic acid-4-glucuronide | 3-Methoxyphenyllactic acid-4-glucuronide | PHUB002767 | 2825 | 388.100561464 | C16H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | PVTDEMJHZGEDBA-HVFJAJQANA-N | | (2R,3R,4R,5S,6R)-6-[4-(2-carboxy-2-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 388.325 | 7.71e+00 g/l | -1.05 | -1.70 | InChI=1/C16H20O11/c1-25-9-5-6(4-7(17)14(21)22)2-3-8(9)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16-20H,4H2,1H3,(H,21,22)(H,23,24)/t7?,10-,11-,12+,13-,16+/s2 | COC1=CC(CC(O)C(O)=O)=CC=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O | -3.6868279760573377 | 2.865485083311136 | | | | Show Entry |
| 3-Methoxyphenyllactic acid-4-sulfate | 3-Methoxyphenyllactic acid-4-sulfate | PHUB002768 | 2826 | 292.02528852 | C10H12O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | YASQBPMWYKAZSI-UHFFFAOYNA-N | | 2-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid | 292.26 | 1.80e+00 g/l | -1.03 | -2.21 | InChI=1/C10H12O8S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16) | COC1=CC(CC(O)C(O)=O)=CC=C1OS(O)(=O)=O | -3.848265739812104 | -2.2207051722667077 | | | | Show Entry |
| 4-Methoxyphenyllactic acid-3-sulfate | 4-Methoxyphenyllactic acid-3-sulfate | PHUB002769 | 2827 | 292.02528852 | C10H12O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | QOYSEFLGVZYPQO-UHFFFAOYNA-N | | 2-hydroxy-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid | 292.26 | 1.99e+00 g/l | -1.02 | -2.17 | InChI=1/C10H12O8S/c1-17-8-3-2-6(4-7(11)10(12)13)5-9(8)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16) | COC1=CC=C(CC(O)C(O)=O)C=C1OS(O)(=O)=O | -3.8401218463618476 | -2.1744681136332003 | | | | Show Entry |
| 3-Hydroxyphenyllactic acid-4-sulfate | 3-Hydroxyphenyllactic acid-4-sulfate | PHUB002770 | 2828 | 278.009638456 | C9H10O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | BADOAFZCCPOBHF-UHFFFAOYNA-N | | 2-hydroxy-3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid | 278.23 | 2.78e+00 g/l | -0.93 | -2.00 | InChI=1/C9H10O8S/c10-6-3-5(4-7(11)9(12)13)1-2-8(6)17-18(14,15)16/h1-3,7,10-11H,4H2,(H,12,13)(H,14,15,16) | OC(CC1=CC=C(OS(O)(=O)=O)C(O)=C1)C(O)=O | -3.8480239845798523 | -2.3180640957251257 | | | | Show Entry |
| 4-Hydroxyphenyllactic acid-3-sulfate | 4-Hydroxyphenyllactic acid-3-sulfate | PHUB002771 | 2829 | 278.009638456 | C9H10O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | WFPAKFYGSNYIII-UHFFFAOYNA-N | | 2-hydroxy-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid | 278.23 | 2.93e+00 g/l | -0.94 | -1.98 | InChI=1/C9H10O8S/c10-6-2-1-5(3-7(11)9(12)13)4-8(6)17-18(14,15)16/h1-2,4,7,10-11H,3H2,(H,12,13)(H,14,15,16) | OC(CC1=CC=C(O)C(OS(O)(=O)=O)=C1)C(O)=O | -3.839647022484898 | -2.269466585390992 | | | | Show Entry |
| Linusitamarin | Not Available | PHUB002773 | 2831 | 370.126382288 | C17H22O9 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | USFDIQKRDRIDPN-QVJZVTJSNA-N | 152574-10-2 | | 370.354 | | | | InChI=1/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/s2 | COC(=O)\C=C\C1=CC(OC)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1 | | | Flaxseed | | | Show Entry |
| 4-Hydroxy-5-(4'-methoxyphenyl)valeric acid-3'-sulfate | 4-Hydroxy-5-(4'-methoxyphenyl)valeric acid-3'-sulfate | PHUB002775 | 2833 | 320.056588649 | C12H16O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | MFHSGCMDDUKYSZ-UHFFFAOYSA-N | | | 320.31 | | | | InChI=1S/C12H16O8S/c1-19-10-4-2-8(6-9(13)3-5-12(14)15)7-11(10)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18) | COC1=CC=C(CC(O)CCC(O)=O)C=C1OS(O)(=O)=O | | | | | | Show Entry |
| Linocinnamarin | Not Available | PHUB002777 | 2835 | 340.115817604 | C16H20O8 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | KPYQJVYNSWDFQU-QPJJXVBHNA-N | 554-87-0 | | 340.328 | | | | InChI=1/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+ | COC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 | | | Flaxseed | | | Show Entry |
| 5-(3'- Hydroxy-4'-methoxyphenyl)-γ-valerolactone | 5-(3'- Hydroxy-4'-methoxyphenyl)-γ-valerolactone | PHUB002778 | 2836 | 222.089208931 | C12H14O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | CEZQHDADSGTTOP-UHFFFAOYNA-N | | | 222.24 | | | | InChI=1/C12H14O4/c1-15-11-4-2-8(7-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3 | COC1=C(O)C=C(CC2CCC(=O)O2)C=C1 | | | | | | Show Entry |
| 4-sulfoxy-5-(phenyl)valeric acid | 4-sulfoxy-5-(phenyl)valeric acid | PHUB002779 | 2837 | 274.051109345 | C11H14O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | GAQUQQROGBFRNX-UHFFFAOYNA-N | | 5-phenyl-4-(sulfooxy)pentanoic acid | 274.29 | | | | InChI=1/C11H14O6S/c12-11(13)7-6-10(17-18(14,15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)(H,14,15,16) | OC(=O)CCC(CC1=CC=CC=C1)OS(O)(=O)=O | | -1.592686951335105 | | | | Show Entry |
| Herbacetin | Not Available | PHUB002780 | 2838 | 302.042652662 | C15H10O7 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | Pollenin A | | ZDOTZEDNGNPOEW-UHFFFAOYSA-N | 527-95-7 | | 302.238 | | | | InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H | OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C=C2O | | | Flaxseed | | | Show Entry |
| 4-Hydroxy-5-(3'-hydroxy- 4'-methoxyphenyl)valeric acid | 4-Hydroxy-5-(3'-hydroxy- 4'-methoxyphenyl)valeric acid | PHUB002781 | 2839 | 240.099773615 | C12H16O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | CFMJXTBZNIHBSJ-SECBINFHSA-N | | | 240.255 | | | | InChI=1S/C12H16O5/c1-17-11-4-2-8(7-10(11)14)6-9(13)3-5-12(15)16/h2,4,7,9,13-14H,3,5-6H2,1H3,(H,15,16)/t9-/m1/s1 | COC1=CC=C(C[C@H](O)CCC(O)=O)C=C1O | | | | | | Show Entry |
| 4-Hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-sulfate | Not Available | PHUB002782 | 2840 | 306.040938585 | C11H14O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | GSTPJGFSDIEVSY-SVGMAFHSNA-N | | | 306.29 | | | | InChI=1/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-10(9(13)6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)/t8-/s2 | O[C@H](CCC(O)=O)CC1=CC=C(OS(O)(=O)=O)C(O)=C1 | | | | | | Show Entry |
| 4-Hydroxy-5-(4'-hydroxy- 3'-methoxyphenyl)valeric acid | 4-Hydroxy-5-(4'-hydroxy- 3'-methoxyphenyl)valeric acid | PHUB002783 | 2841 | 240.099773615 | C12H16O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | CFMJXTBZNIHBSJ-IMWMWJONNA-N | | | 240.255 | | | | InChI=1/C12H16O5/c1-17-11-4-2-8(7-10(11)14)6-9(13)3-5-12(15)16/h2,4,7,9,13-14H,3,5-6H2,1H3,(H,15,16)/t9-/s2 | COC1=CC=C(C[C@@H](O)CCC(O)=O)C=C1O | | | | | | Show Entry |
| 4-Hydroxy-5-(Phenyl)valeric acid-3',4'-disulfate | 4-Hydroxy-5-(Phenyl)valeric acid-3',4'-disulfate | PHUB002784 | 2842 | 385.997753619 | C11H14O11S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | IFTXMNJBZWBSSL-UHFFFAOYSA-N | | | 386.34 | | | | InChI=1S/C11H14O11S2/c12-8(2-4-11(13)14)5-7-1-3-9(21-23(15,16)17)10(6-7)22-24(18,19)20/h1,3,6,8,12H,2,4-5H2,(H,13,14)(H,15,16,17)(H,18,19,20) | OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(OS(O)(=O)=O)C=C1 | | | | | | Show Entry |
| 5-(3'-Hydroxyphenyl)valeric acid-4'-sulfate | Not Available | PHUB002785 | 2843 | 290.046023965 | C11H14O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | CABZBRSEXWBGOQ-UHFFFAOYSA-N | | | 290.29 | | | | InChI=1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) | OC(=O)CCCCC1=CC=C(OS(O)(=O)=O)C(O)=C1 | | | | | | Show Entry |
| 5-(4'-Methoxyphenyl)-γ-valerolactone-3'-glucuronide | 5-(4'-Methoxyphenyl)-γ-valerolactone-3'-glucuronide | PHUB002787 | 2845 | 398.121296908 | C18H22O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | VZGJAVFCUBLIJF-HWVIEXMXNA-N | | | 398.364 | | | | InChI=1/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9-,13+,14+,15-,16+,18-/s2 | COC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O | | | | | | Show Entry |
| 5-(Phenyl)-γ-valerolactone-3',4'-disulfate | 5-(Phenyl)-γ-valerolactone-3',4'-disulfate | PHUB002790 | 2848 | 366.007924379 | C12H14O9S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Phenylvalerolactones and phenylvaleric acids | | | AHCSTTURSNKEEE-SVGMAFHSNA-N | | | 366.36 | | | | InChI=1/C12H14O9S2/c13-10-3-1-8(6-10)5-9-2-4-11(20-22(14,15)16)12(7-9)21-23(17,18)19/h2,4,7-8H,1,3,5-6H2,(H,14,15,16)(H,17,18,19)/t8-/s2 | OS(=O)(=O)OC1=CC=C(C[C@H]2CCC(=O)C2)C=C1OS(O)(=O)=O | | | | | | Show Entry |
| dihydrocurcumin | Not Available | PHUB002791 | 2849 | 368.162373873 | C22H24O5 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | UIFLLPSWTMQZFE-YWAYREADSA-N | | | 368.429 | | | | InChI=1S/C22H24O5/c1-15-4-5-16(12-21(15)26-2)6-9-18(23)14-19(24)10-7-17-8-11-20(25)22(13-17)27-3/h4-5,7-8,10-14,23,25H,6,9H2,1-3H3/b10-7+,18-14- | COC1=CC(\C=C\C(=O)\C=C(/O)CCC2=CC(OC)=C(C)C=C2)=CC=C1O | | | | | | Show Entry |
| dihydrocurcumin glucuronide | Not Available | PHUB002792 | 2850 | 546.173726406 | C27H30O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | KVELFAOSGXWONI-ISJNLURQSA-N | | | 546.525 | | | | InChI=1S/C27H30O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h4-6,8-13,22-25,27-28,30-33H,3,7H2,1-2H3,(H,34,35)/b8-4+,16-13-/t22-,23-,24+,25-,27+/m0/s1 | COC1=C(O)C=CC(CC\C(O)=C\C(=O)\C=C\C2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=C1 | | | | | | Show Entry |
| tetrahydrocurcumin glucuronide | Not Available | PHUB002793 | 2851 | 548.18937647 | C27H32O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | NJXVQZJOUDIWTN-DPYRWGAKSA-N | | | 548.541 | | | | InChI=1S/C27H32O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h5-6,9-13,22-25,27-28,30-33H,3-4,7-8H2,1-2H3,(H,34,35)/b16-13-/t22-,23-,24+,25-,27+/m0/s1 | COC1=C(O)C=CC(CC\C(O)=C\C(=O)CCC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=C1 | | | | | | Show Entry |
| dihydrocurcumin sulfate | Not Available | PHUB002794 | 2852 | 450.098453462 | C21H22O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | WDPLQXFHWGKYDP-ZUUZESNCSA-N | | | 450.46 | | | | InChI=1S/C21H22O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h4-6,8-13,22,24H,3,7H2,1-2H3,(H,25,26,27)/b8-4+,16-13- | COC1=CC(\C=C\C(=O)\C=C(/O)CCC2=CC(OC)=C(O)C=C2)=CC=C1OS(O)(=O)=O | | | | | | Show Entry |
| tetrahydrocurcumin sulfate | Not Available | PHUB002795 | 2853 | 452.114103527 | C21H24O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | ZUWZVTGDQREQKY-SSZFMOIBSA-N | | | 452.47 | | | | InChI=1S/C21H24O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h5-6,9-13,22,24H,3-4,7-8H2,1-2H3,(H,25,26,27)/b16-13- | COC1=C(O)C=CC(CC\C(O)=C\C(=O)CCC2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1 | | | | | | Show Entry |
| hexahydrocurcumin sulfate | Not Available | PHUB002796 | 2854 | 454.129753591 | C21H26O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | NPUIXJDJGHTQCD-UHFFFAOYSA-N | | | 454.49 | | | | InChI=1S/C21H26O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h5-6,9-12,16,22,24H,3-4,7-8,13H2,1-2H3,(H,25,26,27) | COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1 | | | | | | Show Entry |
| Octahydrocurcumin sulfate | Not Available | PHUB002797 | 2855 | 456.145403656 | C21H28O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Curcuminoid metabolites | | | QTVNBFQTVURIKO-UHFFFAOYSA-N | | | 456.51 | | | | InChI=1S/C21H28O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h5-6,9-12,16-17,22-24H,3-4,7-8,13H2,1-2H3,(H,25,26,27) | COC1=C(O)C=CC(CCC(O)CC(O)CCC2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1 | | | | | | Show Entry |
| 3-(4’-methoxyphenyl)hydracrylic acid-3’- glucuronide | Not Available | PHUB002798 | 2856 | 388.100561464 | C16H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | XCBJATRGGUBFOF-KIFLJROGNA-N | | | 388.325 | | | | InChI=1/C16H20O11/c1-25-8-3-2-6(7(17)5-10(18)19)4-9(8)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2-4,7,11-14,16-17,20-22H,5H2,1H3,(H,18,19)(H,23,24)/t7?,11?,12?,13?,14?,16-/s2 | COC1=C(O[C@H]2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C(O)CC(O)=O | | | | | | Show Entry |
| 3-(4’-methyl-phenyl)hydracrylic acid-3’- sulfate | Not Available | PHUB002799 | 2857 | 292.02528852 | C10H12O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | VDXQMQIZRJDHRP-UHFFFAOYNA-N | | | 292.26 | | | | InChI=1/C10H12O8S/c1-17-8-3-2-6(7(11)5-10(12)13)4-9(8)18-19(14,15)16/h2-4,7,11H,5H2,1H3,(H,12,13)(H,14,15,16) | COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)CC(O)=O | | | | | | Show Entry |
| 3-(phenyl)hydracrylic acid-3′-glucuronide | Not Available | PHUB002800 | 2858 | 358.08999678 | C15H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | RXISRNVNGBGVAF-WTMRULEMNA-N | | | 358.299 | | | | InChI=1/C15H18O10/c16-8(5-9(17)18)6-2-1-3-7(4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-4,8,10-13,15-16,19-21H,5H2,(H,17,18)(H,22,23)/t8?,10-,11-,12+,13-,15+/s2 | OC(CC(O)=O)C1=CC(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=CC=C1 | | | | | | Show Entry |
| 3-(phenyl)hydracrylic acid-3′-sulfate | Not Available | PHUB002801 | 2859 | 262.014723836 | C9H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | UZEDPNPNHRAITH-UHFFFAOYNA-N | | | 262.23 | | | | InChI=1/C9H10O7S/c10-8(5-9(11)12)6-2-1-3-7(4-6)16-17(13,14)15/h1-4,8,10H,5H2,(H,11,12)(H,13,14,15) | OC(CC(O)=O)C1=CC(OS(O)(=O)=O)=CC=C1 | | | | | | Show Entry |
| 3-(phenyl)-propionic acid-3’-glucuronide | Not Available | PHUB002802 | 2860 | 342.09508216 | C15H18O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | YFLHDBYZUJBQGB-XIPBYXJENA-N | | | 342.3 | | | | InChI=1/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/s2 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CCC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O | | | | Orange flavanones | | Show Entry |
| 3-(Phenyl)propionic acid-4’-sulfate | Not Available | PHUB002803 | 2861 | 246.019809216 | C9H10O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | YKAVCSNFDHAGEG-UHFFFAOYSA-N | | | 246.23 | | | | InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14) | OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1 | | | | | | Show Entry |
| 3-(phenyl)-propionic acid-3’-sulfate | Not Available | PHUB002804 | 2862 | 246.019809216 | C9H10O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | IQWLPDPKVFZEOK-UHFFFAOYSA-N | | | 246.23 | | | | InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14) | OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1 | | | | | | Show Entry |
| 3’-hydroxy-4’-methoxyphenylacetic acid | Not Available | PHUB002805 | 2863 | 182.057908802 | C9H10O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | BWXLCOBSWMQCGP-UHFFFAOYSA-N | | | 182.175 | | | | InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12) | COC1=CC=C(CC(O)=O)C=C1O | | | | | | Show Entry |
| 3’-methoxy-phenylacetic acid-4’-glucuronide | Not Available | PHUB002806 | 2864 | 358.08999678 | C15H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | CXBMXYMXMRBMJY-QPSIHNATNA-N | | | 358.299 | | | | InChI=1/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13?,15-/s2 | COC1=CC(CC(O)=O)=CC=C1O[C@@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O | | | | | | Show Entry |
| 3’-methoxyphenyl acetic acid -4’-sulfate | Not Available | PHUB002807 | 2865 | 262.014723836 | C9H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | IACOAKYXFIWAQN-UHFFFAOYSA-N | | | 262.23 | | | | InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) | COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O | | | | | | Show Entry |
| 4’-hydroxyphenylacetic acid-3’-sulfate | Not Available | PHUB002808 | 2866 | 247.999073772 | C8H8O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | KAIXMDKRVHGWDK-UHFFFAOYSA-N | | | 248.21 | | | | InChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14) | OC(=O)CC1=CC=C(O)C(OS(O)(=O)=O)=C1 | | | | | | Show Entry |
| (+)-Neomenthol | Not Available | PHUB002809 | 2867 | 156.151415264 | C10H20O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | NOOLISFMXDJSKH-UTLUCORTSA-N | 491-01-0 | | 156.269 | | | | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1 | CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O | | | Peppermint | | | Show Entry |
| Benzoic acid-3,4 di-glucuronide | Not Available | PHUB002810 | 2868 | 506.090784628 | C19H22O16 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | CJYABQNRYSELDR-IKUFASMCNA-N | | | 506.369 | | | | InChI=1/C19H22O16/c20-8-7(15(27)28)18(35-17(31)11(8)23)33-6-3-4(14(25)26)1-2-5(6)32-19-12(24)9(21)10(22)13(34-19)16(29)30/h1-3,7-13,17-24,31H,(H,25,26)(H,27,28)(H,29,30)/t7-,8+,9-,10-,11-,12+,13-,17-,18-,19+/s2 | O[C@@H]1O[C@@H](OC2=C(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)C=CC(=C2)C(O)=O)[C@H]([C@H](O)[C@H]1O)C(O)=O | | | | | | Show Entry |
| Isomenthol | Not Available | PHUB002811 | 2869 | 156.151415264 | C10H20O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | NOOLISFMXDJSKH-LPEHRKFASA-N | 3623-52-7 | | 156.269 | | | | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m0/s1 | CC(C)[C@@H]1CC[C@H](C)C[C@H]1O | | | Peppermint | | | Show Entry |
| Menthyl isovalerate | Not Available | PHUB002812 | 2870 | 240.208930142 | C15H28O2 | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | Menthol isovalerate | | VYQSSWZYPCCBRN-HZSPNIEDSA-N | 16409-46-4 | | 240.387 | | | | InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1 | CC(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C | | | Peppermint | | | Show Entry |
| Menthofuran | Not Available | PHUB002813 | 2871 | 150.104465071 | C10H14O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | YGWKXXYGDYYFJU-UHFFFAOYNA-N | 494-90-6 | | 150.221 | | | | InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3 | CC1CCC2=C(C1)OC=C2C | | | Peppermint | | | Show Entry |
| 4’-methoxy-acetic acid-3’-glucuronide | Not Available | PHUB002814 | 2872 | 358.08999678 | C15H18O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | JYOMJVNMRCLEEI-XIPBYXJENA-N | | | 358.299 | | | | InChI=1/C15H18O10/c1-23-7-3-2-6(5-9(16)17)4-8(7)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/s2 | COC1=CC=C(CC(O)=O)C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O | | | | | | Show Entry |
| 4’-hydroxyphenyl-acetic acid-3’-sulfate | Not Available | PHUB002815 | 2873 | 262.014723836 | C9H10O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | COVLBNYCVONHJL-UHFFFAOYSA-N | | | 262.23 | | | | InChI=1S/C9H10O7S/c1-15-7-3-2-6(5-9(10)11)4-8(7)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) | COC1=CC=C(CC(O)=O)C=C1OS(O)(=O)=O | | | | | | Show Entry |
| Protocatechuic acid-disulfate | Benzoic acid-3,4 di-sulfate | PHUB002816 | 2874 | 313.940238741 | C7H6O10S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | OQJVPDPCTDBYQQ-UHFFFAOYSA-N | | | 314.24 | | | | InChI=1S/C7H6O10S2/c8-7(9)4-1-2-5(16-18(10,11)12)6(3-4)17-19(13,14)15/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15) | OC(=O)C1=CC(OS(O)(=O)=O)=C(OS(O)(=O)=O)C=C1 | | | | | | Show Entry |
| Benzoic acid-3-glucuronide | Benzoic acid-3-glucuronide | PHUB002817 | 2875 | 314.063782031 | C13H14O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | ZXNABXFYKZWAPQ-IUAKQBCBNA-N | | | 314.246 | | | | InChI=1/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-2-5(4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/s2 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O | | | | | | Show Entry |
| Benzoic acid-3-glucuronide-4-sulfate | Not Available | PHUB002818 | 2876 | 410.015511685 | C13H14O13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | JHMALPRRLSETJY-IUAKQBCBNA-N | | | 410.3 | | | | InChI=1/C13H14O13S/c14-7-8(15)10(12(19)20)25-13(9(7)16)24-6-3-4(11(17)18)1-2-5(6)26-27(21,22)23/h1-3,7-10,13-16H,(H,17,18)(H,19,20)(H,21,22,23)/t7-,8-,9+,10-,13+/s2 | O[C@@H]1[C@@H](O)[C@H](OC2=C(OS(O)(=O)=O)C=CC(=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O | | | | | | Show Entry |
| Benzoic acid-4-glucuronide-3-sulfate | Not Available | PHUB002819 | 2877 | 410.015511685 | C13H14O13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | DUJHPYSDVQIAJS-IUAKQBCBNA-N | | | 410.3 | | | | InChI=1/C13H14O13S/c14-7-8(15)10(12(19)20)25-13(9(7)16)24-5-2-1-4(11(17)18)3-6(5)26-27(21,22)23/h1-3,7-10,13-16H,(H,17,18)(H,19,20)(H,21,22,23)/t7-,8-,9+,10-,13+/s2 | O[C@@H]1[C@@H](O)[C@H](OC2=C(OS(O)(=O)=O)C=C(C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O | | | | | | Show Entry |
| Hesperetin-3',5-di-sulfate | Not Available | PHUB002820 | 2878 | 445.997753619 | C16H14O11S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | KFOXEUDWZTZSJW-UHFFFAOYSA-N | | | 446.4 | | | | InChI=1S/C16H14O11S2/c1-8-2-3-9(4-12(8)26-28(19,20)21)13-7-11(18)16-14(25-13)5-10(17)6-15(16)27-29(22,23)24/h2-6,13,17H,7H2,1H3,(H,19,20,21)(H,22,23,24) | CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-3’,5,7-tri-sulfate | Not Available | PHUB002821 | 2879 | 525.954568653 | C16H14O14S3 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | IXQMVGMWVLYKMK-UHFFFAOYSA-N | | | 526.45 | | | | InChI=1S/C16H14O14S3/c1-8-2-3-9(4-12(8)29-32(21,22)23)13-7-11(17)16-14(27-13)5-10(28-31(18,19)20)6-15(16)30-33(24,25)26/h2-6,13H,7H2,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26) | CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(OS(O)(=O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-3’,5,7-tri-glucuronide | Not Available | PHUB002822 | 2880 | 814.180387484 | C34H38O23 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | SEKRHOZRRKALER-ADDOSRJASA-N | | | 814.655 | | | | InChI=1S/C34H38O23/c1-8-2-3-9(4-12(8)53-33-24(43)18(37)21(40)27(56-33)30(47)48)13-7-11(35)16-14(52-13)5-10(51-32-23(42)17(36)20(39)26(55-32)29(45)46)6-15(16)54-34-25(44)19(38)22(41)28(57-34)31(49)50/h2-6,13,17-28,32-34,36-44H,7H2,1H3,(H,45,46)(H,47,48)(H,49,50)/t13?,17-,18+,19-,20-,21+,22-,23+,24-,25+,26-,27+,28-,32+,33-,34+/m0/s1 | CC1=CC=C(C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-3’,7-di-sulfate | Not Available | PHUB002823 | 2881 | 445.997753619 | C16H14O11S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | TZNFIZDVHGYHGH-UHFFFAOYSA-N | | | 446.4 | | | | InChI=1S/C16H14O11S2/c1-8-2-3-9(4-13(8)27-29(22,23)24)14-7-12(18)16-11(17)5-10(6-15(16)25-14)26-28(19,20)21/h2-6,14,17H,7H2,1H3,(H,19,20,21)(H,22,23,24) | CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-3’-glucuronide-5,7-di-sulfate | Not Available | PHUB002824 | 2882 | 622.029841596 | C22H22O17S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | SUZCOIYEOIZTKW-JBWIZFFSSA-N | | | 622.52 | | | | InChI=1S/C22H22O17S2/c1-8-2-3-9(4-12(8)36-22-19(26)17(24)18(25)20(37-22)21(27)28)13-7-11(23)16-14(35-13)5-10(38-40(29,30)31)6-15(16)39-41(32,33)34/h2-6,13,17-20,22,24-26H,7H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t13?,17-,18-,19+,20-,22?/m1/s1 | CC1=CC=C(C=C1OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(OS(O)(=O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-3’-glucuronide-5-sulfate | Not Available | PHUB002825 | 2883 | 542.073026562 | C22H22O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | AKBUUCKCYQCEFS-JBWIZFFSSA-N | | | 542.46 | | | | InChI=1S/C22H22O14S/c1-8-2-3-9(4-12(8)34-22-19(27)17(25)18(26)20(35-22)21(28)29)13-7-11(24)16-14(33-13)5-10(23)6-15(16)36-37(30,31)32/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22?/m1/s1 | CC1=CC=C(C=C1OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-3’-glucuronide-7-sulfate | Not Available | PHUB002826 | 2884 | 542.073026562 | C22H22O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | FDMZWCXXIROTMT-IDMAATAVSA-N | | | 542.46 | | | | InChI=1S/C22H22O14S/c1-8-2-3-9(4-13(8)34-22-19(27)17(25)18(26)20(35-22)21(28)29)14-7-12(24)16-11(23)5-10(6-15(16)33-14)36-37(30,31)32/h2-6,14,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t14?,17-,18-,19+,20-,22?/m1/s1 | CC1=CC=C(C=C1OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-3’-sulfate-5,7-diglucuronide | Not Available | PHUB002827 | 2885 | 718.10511454 | C28H30O20S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | QVXDPKWIHYOFAY-HXPBIGRZSA-N | | | 718.59 | | | | InChI=1S/C28H30O20S/c1-8-2-3-9(4-12(8)48-49(40,41)42)13-7-11(29)16-14(44-13)5-10(43-27-21(34)17(30)19(32)23(46-27)25(36)37)6-15(16)45-28-22(35)18(31)20(33)24(47-28)26(38)39/h2-6,13,17-24,27-28,30-35H,7H2,1H3,(H,36,37)(H,38,39)(H,40,41,42)/t13?,17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m0/s1 | CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-5,7-di-sulfate | Not Available | PHUB002828 | 2886 | 445.997753619 | C16H14O11S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | GUIRPCWHIHBJOV-UHFFFAOYSA-N | | | 446.4 | | | | InChI=1S/C16H14O11S2/c1-8-2-3-9(4-11(8)17)13-7-12(18)16-14(25-13)5-10(26-28(19,20)21)6-15(16)27-29(22,23)24/h2-6,13,17H,7H2,1H3,(H,19,20,21)(H,22,23,24) | CC1=CC=C(C=C1O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(OS(O)(=O)=O)C=C2O1 | | | | | | Show Entry |
| S-Sinapyl-L-cysteine | Not Available | PHUB002829 | 2887 | 313.09839389 | C14H19NO5S | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | 2-amino-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]sulfanyl}propanoic acid | | XJBBOFRVLANYNM-ONEGZZNKNA-N | | | 313.37 | | | | InChI=1/C14H19NO5S/c1-19-11-6-9(7-12(20-2)13(11)16)4-3-5-21-8-10(15)14(17)18/h3-4,6-7,10,16H,5,8,15H2,1-2H3,(H,17,18)/b4-3+ | COC1=CC(\C=C\CSCC(N)C(O)=O)=CC(OC)=C1O | | | Pineapple / pineapple juice | | | Show Entry |
| Hesperetin-5-glucuronide-3’,7-di-sulfate | Not Available | PHUB002830 | 2888 | 622.029841596 | C22H22O17S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | NDLJAQVZPYXIJQ-WDXLFLMVSA-N | | | 622.52 | | | | InChI=1S/C22H22O17S2/c1-8-2-3-9(4-12(8)39-41(32,33)34)13-7-11(23)16-14(35-13)5-10(38-40(29,30)31)6-15(16)36-22-19(26)17(24)18(25)20(37-22)21(27)28/h2-6,13,17-20,22,24-26H,7H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t13?,17-,18-,19+,20-,22+/m0/s1 | CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(OS(O)(=O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-5-glucuronide-3’-sulfate | Not Available | PHUB002831 | 2889 | 542.073026562 | C22H22O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | FVTQAIOOOWAOCM-WDXLFLMVSA-N | | | 542.46 | | | | InChI=1S/C22H22O14S/c1-8-2-3-9(4-12(8)36-37(30,31)32)13-7-11(24)16-14(33-13)5-10(23)6-15(16)34-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22+/m0/s1 | CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-5-glucuronide-7-sulfate | Not Available | PHUB002832 | 2890 | 542.073026562 | C22H22O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | FGDIXWPDQZYLHG-WDXLFLMVSA-N | | | 542.46 | | | | InChI=1S/C22H22O14S/c1-8-2-3-9(4-11(8)23)13-7-12(24)16-14(33-13)5-10(36-37(30,31)32)6-15(16)34-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22+/m0/s1 | CC1=CC=C(C=C1O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(OS(O)(=O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-5-sulfate-3’,7-diglucuronide | Not Available | PHUB002833 | 2891 | 718.10511454 | C28H30O20S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | WQXHDTKMQDXCAL-SUTMIYKDSA-N | | | 718.59 | | | | InChI=1S/C28H30O20S/c1-8-2-3-9(4-12(8)45-28-22(35)18(31)20(33)24(47-28)26(38)39)13-7-11(29)16-14(44-13)5-10(6-15(16)48-49(40,41)42)43-27-21(34)17(30)19(32)23(46-27)25(36)37/h2-6,13,17-24,27-28,30-35H,7H2,1H3,(H,36,37)(H,38,39)(H,40,41,42)/t13?,17-,18+,19-,20+,21+,22-,23-,24+,27+,28-/m0/s1 | CC1=CC=C(C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-7-glucuronide-3’,5-di-sulfate | Not Available | PHUB002834 | 2892 | 622.029841596 | C22H22O17S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | XJIZTNNXHZJXBF-WDXLFLMVSA-N | | | 622.52 | | | | InChI=1S/C22H22O17S2/c1-8-2-3-9(4-12(8)38-40(29,30)31)13-7-11(23)16-14(36-13)5-10(6-15(16)39-41(32,33)34)35-22-19(26)17(24)18(25)20(37-22)21(27)28/h2-6,13,17-20,22,24-26H,7H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t13?,17-,18-,19+,20-,22+/m0/s1 | CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-7-glucuronide-3’-sulfate | Not Available | PHUB002835 | 2893 | 542.073026562 | C22H22O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | UVTDRELAGRFYDQ-PLEVBHNASA-N | | | 542.46 | | | | InChI=1S/C22H22O14S/c1-8-2-3-9(4-13(8)36-37(30,31)32)14-7-12(24)16-11(23)5-10(6-15(16)34-14)33-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,14,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t14?,17-,18-,19+,20-,22+/m0/s1 | CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-7-glucuronide-5-sulfate | Not Available | PHUB002836 | 2894 | 542.073026562 | C22H22O14S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | SUDFOFYXQLISNO-WDXLFLMVSA-N | | | 542.46 | | | | InChI=1S/C22H22O14S/c1-8-2-3-9(4-11(8)23)13-7-12(24)16-14(34-13)5-10(6-15(16)36-37(30,31)32)33-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22+/m0/s1 | CC1=CC=C(C=C1O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1 | | | | | | Show Entry |
| Hesperetin-7-sulfate-3’,5-diglucuronide | Not Available | PHUB002837 | 2895 | 718.10511454 | C28H30O20S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavanones (parent and host metabolites) | | | ZEXFKMNXAMNXTA-PCXGXATFSA-N | | | 718.59 | | | | InChI=1S/C28H30O20S/c1-8-2-3-9(4-12(8)44-27-21(34)17(30)19(32)23(46-27)25(36)37)13-7-11(29)16-14(43-13)5-10(48-49(40,41)42)6-15(16)45-28-22(35)18(31)20(33)24(47-28)26(38)39/h2-6,13,17-24,27-28,30-35H,7H2,1H3,(H,36,37)(H,38,39)(H,40,41,42)/t13?,17-,18+,19-,20+,21+,22-,23-,24+,27+,28-/m1/s1 | CC1=CC=C(C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(OS(O)(=O)=O)C=C2O1 | | | | | | Show Entry |
| Hippuric acid-3’-glucuronide | Not Available | PHUB002838 | 2896 | 371.085245751 | C15H17NO10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | ZUDMDITVRYGREL-YHRMJZTLNA-N | | | 371.298 | | | | InChI=1/C15H17NO10/c17-8(18)5-16-13(22)6-2-1-3-7(4-6)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,19-21H,5H2,(H,16,22)(H,17,18)(H,23,24)/t9-,10-,11+,12-,15+/s2 | O[C@H]1[C@H](O)[C@@H](OC2=CC(=CC=C2)C(=O)NCC(O)=O)O[C@H]([C@@H]1O)C(O)=O | | | | | | Show Entry |
| Hippuric acid-3’-sulfate | Not Available | PHUB002839 | 2897 | 275.009972808 | C9H9NO7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | SBLCKJXUMHOIBU-UHFFFAOYSA-N | | | 275.23 | | | | InChI=1S/C9H9NO7S/c11-8(12)5-10-9(13)6-2-1-3-7(4-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16) | OC(=O)CNC(=O)C1=CC=CC(OS(O)(=O)=O)=C1 | | | | | | Show Entry |
| Hippuric acid-4’-glucuronide | Not Available | PHUB002840 | 2898 | 371.085245751 | C15H17NO10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | LMLVLKAHMMYVIO-YHRMJZTLNA-N | | | 371.298 | | | | InChI=1/C15H17NO10/c17-8(18)5-16-13(22)6-1-3-7(4-2-6)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,19-21H,5H2,(H,16,22)(H,17,18)(H,23,24)/t9-,10-,11+,12-,15+/s2 | O[C@H]1[C@H](O)[C@@H](OC2=CC=C(C=C2)C(=O)NCC(O)=O)O[C@H]([C@@H]1O)C(O)=O | | | | | | Show Entry |
| Hippuric acid-4’-sulfate | Not Available | PHUB002841 | 2899 | 275.009972808 | C9H9NO7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | | | LNRQNKYUPKHWHZ-UHFFFAOYSA-N | | | 275.23 | | | | InChI=1S/C9H9NO7S/c11-8(12)5-10-9(13)6-1-3-7(4-2-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16) | OC(=O)CNC(=O)C1=CC=C(OS(O)(=O)=O)C=C1 | | | | | | Show Entry |
| Phenylacetic acid-3’,4’-di-sulfate | Not Available | PHUB002842 | 2900 | 327.955888806 | C8H8O10S2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | CSVJXGGAYRYCRL-UHFFFAOYSA-N | | | 328.26 | | | | InChI=1S/C8H8O10S2/c9-8(10)4-5-1-2-6(17-19(11,12)13)7(3-5)18-20(14,15)16/h1-3H,4H2,(H,9,10)(H,11,12,13)(H,14,15,16) | OC(=O)CC1=CC=C(OS(O)(=O)=O)C(OS(O)(=O)=O)=C1 | | | | | | Show Entry |
| Phenylacetic acid-3’,4’-di-glucuronide | Not Available | PHUB002843 | 2901 | 520.106434693 | C20H24O16 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | AUSAFWQSNFMWMP-GCEXUTRLNA-N | | | 520.396 | | | | InChI=1/C20H24O16/c21-8(22)4-5-1-2-6(33-19-13(27)9(23)11(25)15(35-19)17(29)30)7(3-5)34-20-14(28)10(24)12(26)16(36-20)18(31)32/h1-3,9-16,19-20,23-28H,4H2,(H,21,22)(H,29,30)(H,31,32)/t9-,10+,11-,12+,13+,14-,15-,16+,19?,20?/s2 | O[C@@H]1[C@@H](O)C(OC2=CC=C(CC(O)=O)C=C2OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)O[C@@H]([C@H]1O)C(O)=O | | | | | | Show Entry |
| Phenylacetic acid-3’-glucuronide | Not Available | PHUB002844 | 2902 | 328.079432095 | C14H16O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | UJBQYMIQTYWRFA-XALMADRXNA-N | | | 328.273 | | | | InChI=1/C14H16O9/c15-8(16)5-6-2-1-3-7(4-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/s2 | O[C@H]1[C@H](O)C(OC2=CC(CC(O)=O)=CC=C2)O[C@H]([C@@H]1O)C(O)=O | | | | | | Show Entry |
| Phenylacetic acid-3’-glucuronide-4’-sulfate | Not Available | PHUB002845 | 2903 | 424.031161749 | C14H16O13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | GJZKUQYIJJLDOB-XALMADRXNA-N | | | 424.33 | | | | InChI=1/C14H16O13S/c15-8(16)4-5-1-2-6(27-28(22,23)24)7(3-5)25-14-11(19)9(17)10(18)12(26-14)13(20)21/h1-3,9-12,14,17-19H,4H2,(H,15,16)(H,20,21)(H,22,23,24)/t9-,10-,11+,12-,14?/s2 | O[C@H]1[C@H](O)C(OC2=CC(CC(O)=O)=CC=C2OS(O)(=O)=O)O[C@H]([C@@H]1O)C(O)=O | | | | | | Show Entry |
| Phenylacetic acid-3’-sulfate | Not Available | PHUB002846 | 2904 | 232.004159152 | C8H8O6S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | VBCLPDSIELLWDI-UHFFFAOYSA-N | | | 232.21 | | | | InChI=1S/C8H8O6S/c9-8(10)5-6-2-1-3-7(4-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13) | OC(=O)CC1=CC=CC(OS(O)(=O)=O)=C1 | | | | | | Show Entry |
| Phenylacetic acid-3’-sulfate-4’-glucuronide | Not Available | PHUB002847 | 2905 | 424.031161749 | C14H16O13S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | YEMBPJGQQITTCW-HVOVEWBRNA-N | | | 424.33 | | | | InChI=1/C14H16O13S/c15-8(16)4-5-1-2-6(7(3-5)27-28(22,23)24)25-14-11(19)9(17)10(18)12(26-14)13(20)21/h1-3,9-12,14,17-19H,4H2,(H,15,16)(H,20,21)(H,22,23,24)/t9-,10-,11+,12-,14+/s2 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CC(O)=O)C=C2OS(O)(=O)=O)O[C@@H]([C@H]1O)C(O)=O | | | | | | Show Entry |
| Phenylacetic acid-4’-glucuronide | Not Available | PHUB002848 | 2906 | 328.079432095 | C14H16O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | DPTGYOOHBJLCOL-XALMADRXNA-N | | | 328.273 | | | | InChI=1/C14H16O9/c15-8(16)5-6-1-3-7(4-2-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/s2 | O[C@H]1[C@H](O)C(OC2=CC=C(CC(O)=O)C=C2)O[C@H]([C@@H]1O)C(O)=O | | | | | | Show Entry |
| Phenylacetic acid-4’-sulfate | Not Available | PHUB002849 | 2907 | 247.999073772 | C8H8O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | ZQTJTTSZJNFQGJ-UHFFFAOYSA-N | | | 248.21 | | | | InChI=1S/C8H8O7S/c9-6-3-5(4-8(10)11)1-2-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14) | OC(=O)CC1=CC=C(OS(O)(=O)=O)C(O)=C1 | | | | | | Show Entry |
| S-Sinapylglutathione | Not Available | PHUB002850 | 2908 | 499.1624507 | C21H29N3O9S | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | HLZFIHFPAUUHBI-ONEGZZNKNA-N | | | 499.54 | | | | InChI=1/C21H29N3O9S/c1-32-15-8-12(9-16(33-2)19(15)28)4-3-7-34-11-14(20(29)23-10-18(26)27)24-17(25)6-5-13(22)21(30)31/h3-4,8-9,13-14,28H,5-7,10-11,22H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)/b4-3+ | COC1=CC(\C=C\CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(OC)=C1O | | | Pineapple / pineapple juice | | | Show Entry |
| N-L-Glutamyl-S-sinapyl-L-cysteine | Not Available | PHUB002851 | 2909 | 442.140986979 | C19H26N2O8S | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | GPHRGVHMPPBSFE-ONEGZZNKNA-N | | | 442.48 | | | | InChI=1/C19H26N2O8S/c1-28-14-8-11(9-15(29-2)17(14)23)4-3-7-30-10-13(19(26)27)21-16(22)6-5-12(20)18(24)25/h3-4,8-9,12-13,23H,5-7,10,20H2,1-2H3,(H,21,22)(H,24,25)(H,26,27)/b4-3+ | COC1=CC(\C=C\CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)=CC(OC)=C1O | | | Pineapple / pineapple juice | | | Show Entry |
| 3’-hydroxyphenyl-acetic acid- 4’-glucuronide | Not Available | PHUB002852 | 2910 | 344.074346715 | C14H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylacetic acids | | | SOKKQMPCIJPSGH-HVOVEWBRNA-N | | | 344.272 | | | | InChI=1/C14H16O10/c15-6-3-5(4-8(16)17)1-2-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/t9-,10-,11+,12-,14+/s2 | O[C@H]1[C@H](O)[C@@H](OC2=C(O)C=C(CC(O)=O)C=C2)O[C@H]([C@@H]1O)C(O)=O | | | | | | Show Entry |
| p-Coumaric acid glycerol ester | Not Available | PHUB002853 | 2911 | 238.084123551 | C12H14O5 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | YUQSZTOOHLGKGG-ZZXKWVIFNA-N | | | 238.239 | | | | InChI=1/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+ | OCC(O)COC(=O)\C=C\C1=CC=C(O)C=C1 | | | Pineapple / pineapple juice | | | Show Entry |
| Caffeic acid glycerol ester | Not Available | PHUB002854 | 2912 | 254.079038171 | C12H14O6 | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Not Available | Not Available | Not Available | Caffeoyl-glycerol | | NOHROAYVCRHDHO-DUXPYHPUNA-N | | 2,3-dihydroxypropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | 254.238 | | | | InChI=1/C12H14O6/c13-6-9(14)7-18-12(17)4-2-8-1-3-10(15)11(16)5-8/h1-5,9,13-16H,6-7H2/b4-2+ | OCC(O)COC(=O)\C=C\C1=CC(O)=C(O)C=C1 | -2.9686917101118624 | 9.208618599479463 | Pineapple / pineapple juice | | | Show Entry |
| Viridiflorol | Not Available | PHUB002855 | 2913 | 222.198365457 | C15H26O | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | AYXPYQRXGNDJFU-IMNVLQEYSA-N | 552-02-3 | | 222.372 | | | | InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1 | [H][C@@]12CC[C@](C)(O)[C@@]3([H])CC[C@@H](C)[C@@]3([H])[C@]1([H])C2(C)C | | | Peppermint | | | Show Entry |
| Benzenepropanenitrile | Not Available | PHUB002856 | 2914 | 131.073499294 | C9H9N | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 3-Phenylpropionitrile | | ACRWYXSKEHUQDB-UHFFFAOYSA-N | 645-59-0 | | 131.178 | | | | InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 | N#CCCC1=CC=CC=C1 | | | Watercress | | | Show Entry |
| 8-Methylthiooctanenitrile | Not Available | PHUB002857 | 2915 | 171.108170725 | C9H17NS | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Not Available | Not Available | Not Available | 8-(Methylthio)octanenitrile; 8-Methylsulfanyloctanenitrile | | BWZCPICNIWWLFX-UHFFFAOYSA-N | 58214-93-0 | | 171.3 | | | | InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3 | CSCCCCCCCC#N | | | Watercress | | | Show Entry |
| sorbic acid | Not Available | PHUB002858 | 2916 | 112.052429498 | C6H8O2 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | (2-butenylidene) acetic acid; 1,3-Pentadiene-1-carboxylic acid; 2-propenylacrylic acid; 2,4-Hexadienoic acid | | WSWCOQWTEOXDQX-UHFFFAOYSA-N | 22500-92-1 | | 112.128 | | | | InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8) | [H]C(C)=CC([H])=CC(O)=O | | | European plum | | | Show Entry |
| (-)-borneol | Not Available | PHUB002859 | 2917 | 154.1357652 | C10H18O | Terpenoids | Monoterpenoids | Not Available | Not Available | Not Available | Not Available | | | DTGKSKDOIYIVQL-IUNFSSIHNA-N | 464-45-9 | | 154.253 | | | | InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/s2 | CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2 | | | | | | Show Entry |
| 8-Deoxylactucin glucuronide | Not Available | PHUB002860 | 2918 | 436.136946973 | C21H24O10 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | CVUVAQDFJCOOPZ-UHFFFAOYNA-N | | | 436.413 | | | | InChI=1/C21H24O10/c1-7-3-4-10-8(2)20(28)30-17(10)13-9(5-11(22)12(7)13)6-29-21-16(25)14(23)15(24)18(31-21)19(26)27/h5,10,13-18,21,23-25H,2-4,6H2,1H3,(H,26,27) | CC1=C2C(C3OC(=O)C(=C)C3CC1)C(COC1OC(C(O)C(O)C1O)C(O)=O)=CC2=O | | | | Deoxylactucin (8-) | | Show Entry |
| Gnetin L | Not Available | PHUB002861 | 2919 | 484.152203113 | C29H24O7 | Polyphenols | Stilbenes | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | BLLYIIGCMMXIEN-UHFFFAOYNA-N | | | 484.504 | | | | InChI=1/C29H24O7/c1-35-24-13-19(12-23(33)15-24)29-27(18-10-21(31)14-22(32)11-18)28-25(34)8-17(9-26(28)36-29)3-2-16-4-6-20(30)7-5-16/h2-15,27,29-34H,1H3 | COC1=CC(=CC(O)=C1)C1OC2=CC(C=CC3=CC=C(O)C=C3)=CC(O)=C2C1C1=CC(O)=CC(O)=C1 | | | | Gnetin L | | Show Entry |
| Gnetin C glucuronide | Not Available | PHUB002862 | 2920 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Stilbene metabolites | Not Available | | | | | | | | | | | | | | | Gnetin C | | Show Entry |
| 8-Deoxylactucin 15-sulfate | Not Available | PHUB002863 | 2921 | 340.061674029 | C15H16O7S | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | QHNIIDCKKSETDB-UHFFFAOYNA-N | | | 340.35 | | | | InChI=1/C15H16O7S/c1-7-3-4-10-8(2)15(17)22-14(10)13-9(5-11(16)12(7)13)6-21-23(18,19)20/h5,10,13-14H,2-4,6H2,1H3,(H,18,19,20) | CC1=C2C(C3OC(=O)C(=C)C3CC1)C(COS(O)(=O)=O)=CC2=O | | | | Deoxylactucin (8-) | | Show Entry |
| Sulforaphane-cysteine | 2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid | PHUB002864 | 2922 | 298.04795597 | C9H18N2O3S3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 1-isothiocyanato-4-(methylsulfinyl)butane-cysteine | | PUPMSTCTVNEOCX-UHFFFAOYSA-N | 364083-21-6 | 2-amino-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid | 298.43 | | | | InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13) | [H]OC(=O)C(CSC(=S)N([H])CCCCS(C)=O)N([H])[H] | 8.47097607424785 | 2.390340710440309 | | Sulforaphane / Glucoraphanin / Glucoraphenin / Broccoli glucosinolates | | Show Entry |
| Sulforaphane-cysteine-glycine | 2-[[2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoyl]amino]acetic acid | PHUB002865 | 2923 | 355.06941969 | C11H21N3O4S3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 1-isothiocyanato-4-(methylsulfinyl)butane-cysteine-glycine | | XXNFGCPBPYXDGU-HXNGOWOSSA-N | | | 355.49 | | | | InChI=1S/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)/t8-,21+/m0/s1 | [H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SC(=S)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H] | | | | Glucoraphanin / Sulforaphane | | Show Entry |
| Sulforaphane-glutathione | (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid | PHUB002866 | 2924 | 484.11201278 | C16H28N4O7S3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 1-isothiocyanato-4-(methylsulfinyl)butane-glutathione | | ROARKYNVUQLTDP-QGQIPBJJSA-N | 289711-21-3 | | 484.6 | | | | InChI=1S/C16H28N4O7S3/c1-30(27)7-3-2-6-18-16(28)29-9-11(14(24)19-8-13(22)23)20-12(21)5-4-10(17)15(25)26/h10-11H,2-9,17H2,1H3,(H,18,28)(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,11-,30?/m0/s1 | [H]OC(=O)CN([H])C(=O)[C@H](CSC(=S)N([H])CCCCS(C)=O)N([H])C(=O)CC[C@H](N([H])[H])C(=O)O[H] | | | | Sulforaphane / Glucoraphanin / Glucoraphenin | | Show Entry |
| Erucin-glutathione | Not Available | PHUB002867 | 2925 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 4-methylthio methyl isothiocyanate-glutathione | | | | | | | | | | | | | | Glucoraphanin / Glucoerucin / Sulforaphane | | Show Entry |
| Erucin-cysteine | Not Available | PHUB002868 | 2926 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 4-methylthio methyl isothiocyanate-cysteine | | | | | | | | | | | | | | Glucoerucin / Glucoraphanin / Sulforaphane | | Show Entry |
| Erucin-cysteine-glycine | Not Available | PHUB002869 | 2927 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 4-methylthio methyl isothiocyanate-cysteine-glycine | | | | | | | | | | | | | | Glucoerucin / Broccoli glucosinolates / Glucoraphanin / Sulforaphane | | Show Entry |
| Erucin-N-acetyl-cysteine | Not Available | PHUB002870 | 2928 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 4-methylthio methyl isothiocyanate-N-acetylcysteine | | | | | | | | | | | | | | Glucoerucin / Glucoraphanin / Sulforaphane | | Show Entry |
| indole-3-methyl-N-acetylcysteine (IMITC-NAC) | Not Available | PHUB002871 | 2929 | 365.086783832 | C16H19N3O3S2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | | | HPKHSMIABUGMON-UHFFFAOYNA-N | | | 365.47 | | | | InChI=1/C16H19N3O3S2/c1-10(20)19-12(6-15(21)22)9-24-16(23)18-8-11-7-17-14-5-3-2-4-13(11)14/h2-5,7,12,17H,6,8-9H2,1H3,(H,18,23)(H,19,20)(H,21,22) | CC(=O)NC(CSC(=S)NCC1=CNC2=C1C=CC=C2)CC(O)=O | | | | | | Show Entry |
| 3-(Isothiocyanatomethyl)-1H-indole | indol-3-ylmethylisothiocyanate | PHUB002872 | 2930 | 188.04081944 | C10H8N2S | N-containing compounds | Isothiocyanates | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | | | IUGVJHWSHLFGAU-UHFFFAOYSA-N | 77012-75-0 | | 188.25 | | | | InChI=1S/C10H8N2S/c13-7-11-5-8-6-12-10-4-2-1-3-9(8)10/h1-4,6,12H,5H2 | [H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])N=C=S | | | | | | Show Entry |
| Benzyl isothiocyanate-glutathione | Not Available | PHUB002873 | 2931 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | Benzylisothiocyanate-glutathione; BITC-GSH | | | | | | | | | | | | | | Glucotropaeolin | | Show Entry |
| Benzyl isothiocyanate-cysteine | Not Available | PHUB002874 | 2932 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | Benzylisothiocyanate-cysteine; BITC-Cys | | | | | | | | | | | | | | Glucotropaeolin | | Show Entry |
| Benzyl isothiocyanate-cysteine-glycine | Not Available | PHUB002875 | 2933 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | Benzylisothiocyanate-cysteineglycine; BITC-CysGly | | | | | | | | | | | | | | Glucotropaeolin | | Show Entry |
| Benzyl isothiocyanate-N-acetylcysteine | Not Available | PHUB002876 | 2934 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | Benzylisothiocyanate-N-acetylcysteine; BITC-NAC | | | | | | | | | | | | | | Glucotropaeolin | | Show Entry |
| Allyl isothiocyanate-N-acetyl-L-cysteine | Not Available | PHUB002877 | 2935 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 3-isothiocyanatoprop-1-ene-N-acetylcysteine; AITC-NAC; Allyl isothiocyanate-N-acetylcysteine | | | | | | | | | | | | | | Allyl isothiocyanate / Sinigrin / Kale and daikon radish glucosinolates | | Show Entry |
| Allyl isothiocyanate-glutathione | Not Available | PHUB002878 | 2936 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 3-isothiocyanatoprop-1-ene-glutathione; AITC-GSH | | | | | | | | | | | | | | Allyl isothiocyanate | | Show Entry |
| Allyl isothiocyanate-cysteine | Not Available | PHUB002879 | 2937 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 3-isothiocyanatoprop-1-ene-cysteine; AITC-Cys | | | | | | | | | | | | | | Allyl isothiocyanate / Kale and daikon radish glucosinolates | | Show Entry |
| Allyl isothiocyanate-cysteine-glycine | Not Available | PHUB002880 | 2938 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 3-isothiocyanatoprop-1-ene-cysteineglycine; AITC-CysGly | | | | | | | | | | | | | | Allyl isothiocyanate | | Show Entry |
| Peonidin 3-caffeoyl-sophoroside-5-glucoside | Not Available | PHUB002881 | 2939 | 949.260828878 | C43H49O24 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | DGVPBUDMTNUREK-UHFFFAOYNA-O | | | 949.84 | | | | InChI=1/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1 | COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)C=CC3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 | | | | Peonidin 3-caffeoyl-sophoroside-5-glucoside | | Show Entry |
| Cyanidin 3-O-(6″-O-α-rhamnopyranosyl-β-glucopyranoside) | Not Available | PHUB002882 | 2940 | 595.165746718 | C27H31O15 | Polyphenols | Flavonoids | Anthocyanins | Not Available | Not Available | Not Available | | | USNPULRDBDVJAO-YSSHIYQNSA-O | | | 595.529 | | | | InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m1/s1 | C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | | | | Cyanidin 3-O-(6″-O-α-rhamnopyranosyl-β-glucopyranoside) | | Show Entry |
| Dehydro-deoxylactucin | Not Available | PHUB002883 | 2941 | | C15H14O4 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | Dehydro-deoxylactucin | | Show Entry |
| Lactucopicrin | Not Available | PHUB002884 | 2942 | 410.136553048 | C23H22O7 | Terpenoids | Sesquiterpenoids | Not Available | Not Available | Not Available | Not Available | | | UMVSOHBRAQTGQI-UHFFFAOYNA-N | 65725-11-3 | | 410.422 | | | | InChI=1/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3 | CC1=C2C(C3OC(=O)C(=C)C3C(C1)OC(=O)CC1=CC=C(O)C=C1)C(CO)=CC2=O | | | | Lactucopicrin | | Show Entry |
| Lactucopicrin-15-oxalate | Not Available | PHUB002885 | 2943 | 482.121296908 | C25H22O10 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | AUULYUITRYGGJX-UHFFFAOYNA-N | 303130-75-8 | | 482.441 | | | | InChI=1/C25H22O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,17,20-22,26H,2,7-8,10H2,1H3,(H,29,30) | CC1=C2C(C3OC(=O)C(=C)C3C(C1)OC(=O)CC1=CC=C(O)C=C1)C(COC(=O)C(O)=O)=CC2=O | | | | Lactucopicrin-15-oxalate | | Show Entry |
| Lactucopicrin-15-oxalate glucuronide | Not Available | PHUB002886 | 2944 | | C31H30O16 | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | Lactucopicrin-15-oxalate | | Show Entry |
| 8-Desacetylmatricarin-sulfate | Not Available | PHUB002887 | 2945 | | C15H18O7S | Not Available | Not Available | Not Available | Terpenoid metabolites | Sesquiterpenoid metabolites | Not Available | | | | | | | | | | | | | | | 8-Desacetylmatricarin-sulfate | | Show Entry |
| Isourolithin A-9-glucuronide | 9-hydroxy-urolithin-9-glucuronide | PHUB002888 | 2946 | | C19H16O10 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Ellagitannin metabolites | Urolithins (and ellagic acid metabolites) | | | | | | | | | | | | | | | Ellagic acid | | Show Entry |
| Avenacoside A | 26-(Hexopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl 6-deoxyhexopyranosyl-(1->4)-[hexopyranosyl-(1->2)]hexopyranoside | PHUB002889 | 2947 | 1062.5246889 | C51H82O23 | Terpenoids | Triterpenoids | Saponins | Not Available | Not Available | Not Available | | | XNKSKPFVXMYCKU-QTPGKRPGSA-N | | | 1063.194 | | | | InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-39(62)35(58)32(55)21(2)66-45)41(64)42(30(18-54)70-47)71-46-40(63)37(60)34(57)29(17-53)69-46/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1 | [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | | | | | | Show Entry |
| dihydroavenanthramide 2p | Not Available | PHUB002890 | 2948 | 285.100107967 | C16H15NO4 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Aventhramides | Dihydroavenanthramide D; Hydroxyphenyl propamidobenzoic acid | | DLFOKZQWYFNKCL-UHFFFAOYSA-N | 697235-49-7 | | 285.299 | | | | InChI=1S/C16H15NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21) | [H]N(C(=O)CCC1=CC=C(O)C=C1)C1=CC=CC=C1C(O)=O | | | | Avenanthramide 2p | | Show Entry |
| dihydroavenanthramide 2c | Not Available | PHUB002891 | 2949 | 331.105587271 | C17H17NO6 | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | Dihydroavenanthramide E | | BNXXGPDSOIGADH-UHFFFAOYSA-N | 565190-59-2 | 5-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)propanamido]benzoic acid | 331.324 | | | | InChI=1S/C17H17NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2,4-6,8-9,19-20H,3,7H2,1H3,(H,18,21)(H,22,23) | [H]N(C(=O)CCC1=CC(OC)=C(O)C=C1)C1=CC=C(O)C=C1C(O)=O | -4.070339157998757 | 3.3144298733388653 | | Avenanthramide 2c | | Show Entry |
| 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one glucuronide | Not Available | PHUB002892 | 2950 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Hydroxamic acid metabolites | DIBOA glucuronide | | | | | | | | | | | | | | 2,4-Dihydroxy-1,4-benzoxazin-3-one | | Show Entry |
| 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one sulfate | [(2R)-4-hydroxy-3-oxo-1,4-benzoxazin-2-yl] hydrogen sulfate | PHUB002893 | 2951 | | C8H7NO7S | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Hydroxamic acid metabolites | DIBOA sulfate | | | | | | | | | | | | | | 2,4-Dihydroxy-1,4-benzoxazin-3-one | | Show Entry |
| 5-(2-Hydroxynonadecyl)-resorcinol | 3-nonadec-1-enylbenzene-1,2,4-triol | PHUB002894 | 2952 | 390.31339520 | C25H42O3 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | LIOBPIUQFBELKL-UHFFFAOYSA-N | | |
390.6 | | | | InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(26)20-21-24(27)25(22)28/h18-21,26-28H,2-17H2,1H3/b19-18+ | CCCCCCCCCCCCCCCCCC=CC1=C(C=CC(=C1O)O)O | | | | | | Show Entry |
| 5-(Nonadecenyl)-resorcinol glucuronide | Not Available | PHUB002895 | 2953 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 5-Nonadecylresorcinol | | Show Entry |
| 5-(Nonadecenyl)-resorcinol sulfate | Not Available | PHUB002896 | 2954 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 5-Nonadecylresorcinol | | Show Entry |
| 5-(Henei-12Z,15Z-cosadienyl)-resorcinol glucuronide | Not Available | PHUB002897 | 2955 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 5-Heneicosenylresorcinol | | Show Entry |
| 5-n-docosylresorcinol | 5-Docosylbenzene-1,3-diol | PHUB002898 | 2956 | 418.381080833 | C28H50O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 1,3-dihydroxy-5-docosylbenzene; Alkylresorcinol C22:0 | | RIFUPWAWKWOOHF-UHFFFAOYSA-N | 64645-62-1 | | 418.7 | | | | InChI=1S/C28H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-27(29)25-28(30)24-26/h23-25,29-30H,2-22H2,1H3 | CCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O | | | Quinoa | 5-n-docosylresorcinol | | Show Entry |
| 5-(Tri-14Z,17Z-cosadienyl)-resorcinol glucuronide | 5-(Tri-14Z,17Z-cosadienyl)-benzene-1,3-diol glucuronide | PHUB002899 | 2957 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 5-Tricosylresorcinol | | Show Entry |
| 5-Tetracosylresorcinol | 5-tetracosylbenzene-1,3-diol | PHUB002900 | 2958 | 446.412380961 | C30H54O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 1,3-dihydroxy-5-tetracosylbenzene; Alkylresorcinol C24:0 | | NIHUANQNBVIFHH-UHFFFAOYSA-N | | | 446.7 | | | | InChI=1S/C30H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-25-29(31)27-30(32)26-28/h25-27,31-32H,2-24H2,1H3 | CCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O | | | Quinoa | | | Show Entry |
| 5-n-Hexacosylresorcinol | Not Available | PHUB002901 | 2959 | 474.443681108 | C32H58O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | 1,3-dihydroxy-5-hexacosylbenzene; Alkylresorcinol C26:0 | | XYAGNCWDDFILNT-UHFFFAOYSA-N | | 5-hexacosylbenzene-1,3-diol | 474.814 | | | | InChI=1S/C32H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-27-31(33)29-32(34)28-30/h27-29,33-34H,2-26H2,1H3 | CCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | Quinoa | | | Show Entry |
| 3,5-Dihydroxybenzoic acid sulfate | 3-hydroxy-5-sulfooxybenzoic acid | PHUB002902 | 2960 | 233.983423707 | C7H6O7S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | NDZHPENMJGDGPX-UHFFFAOYSA-N | 2169090-42-8 | | 234.18 | | | | InChI=1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13) | C1=C(C=C(C=C1O)OS(=O)(=O)O)C(=O)O | | | | 3,5-Dihydroxybenzoic acid | | Show Entry |
| 5-Carboxyresorcinol 3-O-beta-D-Glucuronide | (2S,3S,4S,5R,6S)-6-(3-carboxy-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid | PHUB002903 | 2961 | 330.05869664 | C13H14O10 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | LEONNYUSLXUBTI-CDHFTJPESA-N | | | 330.24 | | | | InChI=1S/C13H14O10/c14-5-1-4(11(18)19)2-6(3-5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1 | C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(=O)O | | | | | | Show Entry |
| 3,5-dihydroxybenzoic glycine sulfate | Not Available | PHUB002904 | 2962 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 3,5-Dihydroxybenzoic acid | | Show Entry |
| 3,5-dihydroxyphenylethanol glucuronide | 1-(3,5-dihydroxyphenyl)ethyl hydrogen glucuronide | PHUB002905 | 2963 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 3-(3,5-Dihydroxyphenyl)propanoic acid | | Show Entry |
| 3,5-dihydroxyphenylethanol sulfate | 1-(3,5-dihydroxyphenyl)ethyl hydrogen sulfate | PHUB002906 | 2964 | 234.01980921 | C8H10O6S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | XNDWVDBWTFTAHQ-UHFFFAOYSA-N | | [1-(3,5-dihydroxyphenyl)ethoxy]sulfonic acid | 234.23 | | | | InChI=1S/C8H10O6S/c1-5(14-15(11,12)13)6-2-7(9)4-8(10)3-6/h2-5,9-10H,1H3,(H,11,12,13) | CC(C1=CC(=CC(=C1)O)O)OS(=O)(=O)O | -5.677619193678538 | -2.093448996073329 | | 3-(3,5-Dihydroxyphenyl)propanoic acid | | Show Entry |
| 3,5-Dihydroxyphenylpropanoic glutamine | Not Available | PHUB002907 | 2965 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 3,5-Dihydroxybenzoic acid | | Show Entry |
| 3,5-dihydroxycinnamic amide | 3-(3,5-dihydroxyphenyl)prop-2-enamide | PHUB002908 | 2966 | 179.058243149 | C9H9NO3 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | MYUSTUHJGDUZSS-UHFFFAOYSA-N | | | 179.17 | | | | InChI=1S/C9H9NO3/c10-9(13)2-1-6-3-7(11)5-8(12)4-6/h1-5,11-12H,(H2,10,13) | C1=C(C=C(C=C1O)O)C=CC(=O)N | | | | | | Show Entry |
| 3,5-dihydroxycinnamic sulfate | (E)-3-(3-hydroxy-5-sulfooxyphenyl)prop-2-enoic acid | PHUB002909 | 2967 | 259.99907376 | C9H8O7S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | | | KTPBHOMURDURSV-OWOJBTEDSA-N | | (2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid | 260.22 | | | | InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+ | C1=C(C=C(C=C1O)OS(=O)(=O)O)C=CC(=O)O | -6.043202307709446 | -2.3083622678345086 | | | | Show Entry |
| 5-(3,5-dihydroxyphenyl)pentanoic sulfate | 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid | PHUB002910 | 2968 | 290.046023965 | C11H14O7S | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | 3,5-Dihydroxyphenylvalerate sulfate; 3,5-Dihydroxyphenylvaleric acid sulfuric acid; 5-[3-Hydroxy-5-(sulphooxy)phenyl]pentanoic acid | | GXGQOCNOANVHKV-UHFFFAOYSA-N | | | 290.29 | | | | InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) | OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1 | | | | 5-(3,5-dihydroxyphenyl)pentanoic acid | | Show Entry |
| 5-(3,5-dihydroxyphenyl)pentanoic glucuronide | Not Available | PHUB002911 | 2969 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 5-(3,5-dihydroxyphenyl)pentanoic acid | | Show Entry |
| 5-(3,5-dihydroxyphenyl)heptanoic acid | Not Available | PHUB002912 | 2970 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| 5-(3,5-dihydroxyphenyl)heptanoic sulfate | Not Available | PHUB002913 | 2971 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 3,5-Dihydroxybenzoic acid | | Show Entry |
| 5-(3,5-dihydroxyphenyl)heptanoic glucuronide | Not Available | PHUB002914 | 2972 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | 3,5-Dihydroxybenzoic acid | | Show Entry |
| Methyl-5-heptadecylresorcinol | 5-heptadecyl-2-methylbenzene-1,3-diol | PHUB002915 | 2973 | 362.318480578 | C24H42O2 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | IPOJCHWCMAEPBJ-UHFFFAOYSA-N | | | 362.6 | | | | InChI=1S/C24H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21(2)24(26)20-22/h19-20,25-26H,3-18H2,1-2H3 | CCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1)O)C)O | | | | | | Show Entry |
| 5-n-Heptadecylresorcinol-glucuronide | 5-heptadecylbenzene-1,3-diol glucuronide | PHUB002916 | 2974 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| 5-n-Heptadecylresorcinol-sulfate | 5-heptadecylbenzene-1,3-diol sulfate | PHUB002917 | 2975 | | | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| 5-(2-Carboxynonadecyl)-resorcinol | Not Available | PHUB002921 | 2979 | 406.308309832 | C25H42O4 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Alkylresorcinol metabolites | Not Available | Alkylresorcinol 19:0-COOH | | ZRZZSFKRNUDZEL-UHFFFAOYSA-N | | 19-(3,5-dihydroxyphenyl)nonadecanoic acid | 406.607 | | | | InChI=1S/C25H42O4/c26-23-19-22(20-24(27)21-23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(28)29/h19-21,26-27H,1-18H2,(H,28,29) | OC(=O)CCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 4.95200264293694 | | 5-Nonadecenylresorcinol | | Show Entry |
| 5-(2-oxononadecanyl)resorcinol | Not Available | PHUB002922 | 2980 | | | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | Alkylresorcinol 19:0,oxo | | | | | | | | | | | | | | | | Show Entry |
| 5-(2-oxononadecenyl)resorcinol | Not Available | PHUB002923 | 2981 | | | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| 5-(2-Hydroxynonadecenyl)-resorcinol | Not Available | PHUB002924 | 2982 | 390.313395212 | C25H42O3 | Polyphenols | Alkylresorcinols | Not Available | (Poly)phenol metabolites | Alkylresorcinol metabolites | Not Available | Alkylresorcinol 19:1-OH | | ZSSGTTQFMOEYHR-JJNABOQBSA-N | | 5-[(2R,10E)-2-hydroxynonadec-10-en-1-yl]benzene-1,3-diol | 390.608 | | | | InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27)21-25(28)20-22/h9-10,19-21,23,26-28H,2-8,11-18H2,1H3/b10-9+/t23-/m1/s1 | CCCCCCCC\C=C\CCCCCCC[C@@H](O)CC1=CC(O)=CC(O)=C1 | -2.745818493423421 | 9.305318180406852 | | | | Show Entry |
| 5-(Nona-10Z,13Z-decadienyl)-resorcinol | 5-(Nona-10Z,13Z-decadienyl)-benzene-1,3-diol | PHUB002925 | 2983 | 402.277009704 | C25H38O4 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | JVJBOFUMOUVLPJ-ZJWDPYATSA-N | | (6E,9E)-19-(3,5-dihydroxyphenyl)nonadeca-6,9-dienoic acid | 402.575 | | | | InChI=1S/C25H38O4/c26-23-19-22(20-24(27)21-23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(28)29/h2,4,8,10,19-21,26-27H,1,3,5-7,9,11-18H2,(H,28,29)/b4-2+,10-8+ | OC(=O)CCCC\C=C\C\C=C\CCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 4.9224768691258 | | | | Show Entry |
| 5-(2-oxo,10Z,13Z-nonadecadienyl)-resorcinol | 5-(2-oxo,10Z,13Z-nonadecadienyl)-benzene-1,3-diol | PHUB002926 | 2984 | 386.282095084 | C25H38O3 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | CAJDUCWCNPGYMJ-AVQMFFATSA-N | | (10E,13E)-1-(3,5-dihydroxyphenyl)nonadeca-10,13-dien-2-one | 386.576 | | | | InChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27)21-25(28)20-22/h6-7,9-10,19-21,27-28H,2-5,8,11-18H2,1H3/b7-6+,10-9+ | CCCCC\C=C\C\C=C\CCCCCCCC(=O)CC1=CC(O)=CC(O)=C1 | -5.672133332997596 | 9.171236330865773 | | | | Show Entry |
| 5-n-(2'-oxoheneicosyl)resorcinol | Not Available | PHUB002928 | 2986 | 418.344695341 | C27H46O3 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | BENPXLIQKFYNHW-UHFFFAOYSA-N | | 1-(3,5-dihydroxyphenyl)henicosan-2-one | 418.662 | | | | InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3 | CCCCCCCCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1 | -5.672133332997596 | 9.171236330865773 | | | | Show Entry |
| 5-(Henei-12Z,15Z-cosadienyl)-resorcinol | 5-(Henei-12Z,15Z-cosadienyl)-benzene-1,3-diol | PHUB002929 | 2987 | 400.334130657 | C27H44O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | CFGQZPIKGWYREM-AVQMFFATSA-N | | 5-[(12E,15E)-henicosa-12,15-dien-1-yl]benzene-1,3-diol | 400.647 | | | | InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h6-7,9-10,22-24,28-29H,2-5,8,11-21H2,1H3/b7-6+,10-9+ | CCCCC\C=C\C\C=C\CCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | | | | Show Entry |
| 5-(4-Hydroxy,12Z,15Z-heneicosenyl)-resorcinol | 5-(4-Hydroxy,12Z,15Z-heneicosenyl)-benzene-1,3-diol | PHUB002930 | 2988 | 416.329045277 | C27H44O3 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | HQUOSUBRAOQHDN-BBFBSBRWSA-N | | 5-[(4R,12E,15E)-4-hydroxyhenicosa-12,15-dien-1-yl]benzene-1,3-diol | 416.646 | | | | InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(28)20-17-18-24-21-26(29)23-27(30)22-24/h6-7,9-10,21-23,25,28-30H,2-5,8,11-20H2,1H3/b7-6+,10-9+/t25-/m1/s1 | CCCCC\C=C\C\C=C\CCCCCCC[C@@H](O)CCCC1=CC(O)=CC(O)=C1 | -2.684363112727363 | 9.358857354433443 | | | | Show Entry |
| 5-(2-Oxo,12Z,15Z-heneicosenyl)-resorcinol | 5-(2-Oxo,12Z,15Z-heneicosenyl)-benzene-1,3-diol | PHUB002931 | 2989 | 414.313395212 | C27H42O3 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | YAFYNNTZISODIZ-AVQMFFATSA-N | | (12E,15E)-1-(3,5-dihydroxyphenyl)henicosa-12,15-dien-2-one | 414.63 | | | | InChI=1S/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h6-7,9-10,21-23,29-30H,2-5,8,11-20H2,1H3/b7-6+,10-9+ | CCCCC\C=C\C\C=C\CCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1 | -5.672133332997596 | 9.171236330865773 | | | | Show Entry |
| 5-n-(2'-oxo-14'-(Z)-heneicosenyl)resorcinol | Not Available | PHUB002933 | 2991 | 416.329045277 | C27H44O3 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | NWXMHBXCXFNPAS-BQYQJAHWSA-N | | (14E)-1-(3,5-dihydroxyphenyl)henicos-14-en-2-one | 416.646 | | | | InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h7-8,21-23,29-30H,2-6,9-20H2,1H3/b8-7+ | CCCCCC\C=C\CCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1 | -5.672133332997596 | 9.171236330865773 | | | | Show Entry |
| 5-(2-oxotricosanyl)resorcinol | 5-(2-oxotricosanyl)-benzene-1,3-diol | PHUB002934 | 2992 | | | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| 5-(2-oxotricosenyl)resorcinol | Not Available | PHUB002935 | 2993 | | | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| 5-(4-Hydroxytricosenyl)-resorcinol | Not Available | PHUB002936 | 2994 | | | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| 5-(Tri-14Z,17Z-cosadienyl)-resorcinol | 5-(Tri-14Z,17Z-cosadienyl)-benzene-1,3-diol | PHUB002937 | 2995 | 428.365430786 | C29H48O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | PHMDVSHQOMBEKM-AVQMFFATSA-N | | 5-[(14E,17E)-tricosa-14,17-dien-1-yl]benzene-1,3-diol | 428.701 | | | | InChI=1S/C29H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h6-7,9-10,24-26,30-31H,2-5,8,11-23H2,1H3/b7-6+,10-9+ | CCCCC\C=C\C\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | | | | Show Entry |
| 5-(4-Hydroxy,14Z,17Z-tricosadienyl)-resorcinol | 5-(4-Hydroxy,14Z,17Z-tricosadienyl)-benzene-1,3-diol | PHUB002938 | 2996 | 444.360345406 | C29H48O3 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | BDITWLFWHFPXEG-PLVDUWFESA-N | | 5-[(4R,14E,17E)-4-hydroxytricosa-14,17-dien-1-yl]benzene-1,3-diol | 444.7 | | | | InChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(30)22-19-20-26-23-28(31)25-29(32)24-26/h6-7,9-10,23-25,27,30-32H,2-5,8,11-22H2,1H3/b7-6+,10-9+/t27-/m1/s1 | CCCCC\C=C\C\C=C\CCCCCCCCC[C@@H](O)CCCC1=CC(O)=CC(O)=C1 | -2.6843631127252827 | 9.358857354433443 | | | | Show Entry |
| 5-(2-Oxo,14Z,17Z-tricosadienyl)-resorcinol | 5-(2-Oxo,14Z,17Z-tricosadienyl)-benzene-1,3-diol | PHUB002939 | 2997 | 442.344695341 | C29H46O3 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | MVQLXLQLUOQAEY-AVQMFFATSA-N | | (14E,17E)-1-(3,5-dihydroxyphenyl)tricosa-14,17-dien-2-one | 442.684 | | | | InChI=1S/C29H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)22-26-23-28(31)25-29(32)24-26/h6-7,9-10,23-25,31-32H,2-5,8,11-22H2,1H3/b7-6+,10-9+ | CCCCC\C=C\C\C=C\CCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1 | -5.672133332997596 | 9.171236330865773 | | | | Show Entry |
| 5-(2-Oxopentacosanyl)-resorcinol | Not Available | PHUB002941 | 2999 | | | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| 5-(2-Oxopentacosenyl)-resorcinol | Not Available | PHUB002942 | 3000 | | | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| 5-(4-Hydroxypentacosenyl)-resorcinol | Not Available | PHUB002943 | 3001 | | | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| 5-(Penta-16Z,19Z-cosadienyl)-resorcinol | 5-(Penta-16Z,19Z-cosadienyl)-benzene-1,3-diol | PHUB002944 | 3002 | 456.396730914 | C31H52O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | RJHHIBAGASINRF-AVQMFFATSA-N | | 5-[(16E,19E)-pentacosa-16,19-dien-1-yl]benzene-1,3-diol | 456.755 | | | | InChI=1S/C31H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h6-7,9-10,26-28,32-33H,2-5,8,11-25H2,1H3/b7-6+,10-9+ | CCCCC\C=C\C\C=C\CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 | -5.6650579160485925 | 9.359032641624808 | | | | Show Entry |
| 5-(2-Oxo,16Z,19Z-pentacosadienyl)-resorcinol | 5-(2-Oxo,16Z,19Z-pentacosadienyl)-benzene-1,3-diol | PHUB002945 | 3003 | 470.37599547 | C31H50O3 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | DZURGUGOQQREEZ-AVQMFFATSA-N | | (16E,19E)-1-(3,5-dihydroxyphenyl)pentacosa-16,19-dien-2-one | 470.738 | | | | InChI=1S/C31H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)24-28-25-30(33)27-31(34)26-28/h6-7,9-10,25-27,33-34H,2-5,8,11-24H2,1H3/b7-6+,10-9+ | CCCCC\C=C\C\C=C\CCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1 | -5.672133332997596 | 9.171236330865773 | | | | Show Entry |
| Indole-3-acetic acid | Not Available | PHUB002946 | 3004 | 175.063328534 | C10H9NO2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amine metabolites | Not Available | (1H-Indol-3-yl)acetic acid | | SEOVTRFCIGRIMH-UHFFFAOYSA-N | | | 175.187 | | | | InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) | OC(=O)CC1=CNC2=C1C=CC=C2 | | | | Broccoli and mustard glucosinolates | | Show Entry |
| methoxy indole-3-carbinol | Not Available | PHUB002947 | 3005 | 161.084063978 | C10H11NO | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | | | RJWLFBCRNXZXTJ-UHFFFAOYSA-N | | | 161.204 | | | | InChI=1S/C10H11NO/c1-12-7-8-6-11-10-5-3-2-4-9(8)10/h2-6,11H,7H2,1H3 | COCC1=CNC2=CC=CC=C12 | | | | Kale and daikon radish glucosinolates / Broccoli glucosinolates | | Show Entry |
| Indole-3-carboxaldehyde | Not Available | PHUB002948 | 3006 | 145.052763849 | C9H7NO | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | 1H-indole-3-carbaldehyde | | OLNJUISKUQQNIM-UHFFFAOYSA-N | | | 145.161 | | | | InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H | [H]C(=O)C1=CNC2=C1C=CC=C2 | | | | Kale and daikon radish glucosinolates / Broccoli glucosinolates / Indole-3-carbinol | | Show Entry |
| 5-Methoxyindole-3-carboxaldehyde | Not Available | PHUB002949 | 3007 | 175.063328534 | C10H9NO2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | 1-methoxy-1H-indole-3-carbaldehyde; methoxy-indole-3-carboxaldehyde | | TUWARWGEOHQXCO-UHFFFAOYSA-N | | | 175.187 | | | | InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 | [H]C(=O)C1=CNC2=C1C=C(OC)C=C2 | | | | Kale and daikon radish glucosinolates / Broccoli glucosinolates | | Show Entry |
| Indole-3-carboxylic acid | Not Available | PHUB002950 | 3008 | 161.047678469 | C9H7NO2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | 1H-indole-3-carboxylic acid | | KMAKOBLIOCQGJP-UHFFFAOYSA-N | | | 161.16 | | | | InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) | OC(=O)C1=CNC2=C1C=CC=C2 | | | | Kale and daikon radish glucosinolates / Broccoli glucosinolates / Indole-3-carbinol | | Show Entry |
| methoxy-indole-3-carboxylic acid | 1-methoxyindole-3-carboxylic acid | PHUB002951 | 3009 | 193.073893218 | C10H11NO3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | | | MBWPYHNLTNVDMH-UHFFFAOYNA-N | | | 193.202 | | | | InChI=1/C10H11NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-5,8H,6H2,1H3,(H,12,13) | CON1CC(C(O)=O)C2=C1C=CC=C2 | | | | Kale and daikon radish glucosinolates | | Show Entry |
| Methyl-5-heptacosylresorcinol | 5-heptacosyl-2-methylbenzene-1,3-diol | PHUB002952 | 3010 | 502.47498122 | C34H62O2 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Alkylresorcinol metabolites | Not Available | | | BXNOJSRKHPMBLY-UHFFFAOYSA-N | | | 502.9 | | | | InChI=1S/C34H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-29-33(35)31(2)34(36)30-32/h29-30,35-36H,3-28H2,1-2H3 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1)O)C)O | | | | | | Show Entry |
| 5-Heptacosylresorcinol | 5-heptacosylbenzene-1,3-diol | PHUB002953 | 3011 | 488.45933115 | C33H60O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | LNHZINSBVLHRFL-UHFFFAOYSA-N | | 5-heptacosylbenzene-1,3-diol | 488.8 | | | | InChI=1S/C33H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-28-32(34)30-33(35)29-31/h28-30,34-35H,2-27H2,1H3 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O | -5.6650579160485925 | 9.359032641624808 | | | | Show Entry |
| 5-Nonacosylresorcinol | 5-nonacosylbenzene-1,3-diol | PHUB002954 | 3012 | 516.49063128 | C35H64O2 | Polyphenols | Alkylresorcinols | Not Available | Not Available | Not Available | Not Available | | | OXFCQJVRLYHTFG-UHFFFAOYSA-N | | 5-nonacosylbenzene-1,3-diol | 516.9 | | | | InChI=1S/C35H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-30-34(36)32-35(37)31-33/h30-32,36-37H,2-29H2,1H3 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O | -5.6650579160485925 | 9.359032641624808 | | | | Show Entry |
| 4-methylsulfinyl-3-butenyl isothiocyanate | Not Available | PHUB002955 | 3013 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 4-isothiocyanato-1-methylsulfinylbut-1-ene | | | | | | | | | | | | | | Kale and daikon radish glucosinolates / Broccoli glucosinolates | | Show Entry |
| 4-methylsulfinyl-3-butenyl isothiocyanate-N-acetyl cysteine | Not Available | PHUB002956 | 3014 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | | | | | | | | | | | | | | | Kale and daikon radish glucosinolates | | Show Entry |
| Benzylisothiocyanate-lysine | Not Available | PHUB002957 | 3015 | 280.142307132 | C14H20N2O4 | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | BITC-Lys | | CKGCFBNYQJDIGS-STGVRZAANA-N | | | 280.324 | | | | InChI=1/C14H20N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)/t12-/s2 | N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(O)=O | | | | Glucotropaeolin | | Show Entry |
| Kynurenine | Not Available | PHUB002958 | 3016 | 208.084792254 | C10H12N2O3 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid | | YGPSJZOEDVAXAB-UHFFFAOYSA-N | | | 208.217 | | | | InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) | NC(CC(=O)C1=CC=CC=C1N)C(O)=O | | | | Broccoli and mustard glucosinolates | | Show Entry |
| methoxy-ascorbigen | Not Available | PHUB002959 | 3017 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | | | | | | | | | | | | | | | Kale and daikon radish glucosinolates / Broccoli glucosinolates | | Show Entry |
| hydroxy-ascorbigen | Not Available | PHUB002960 | 3018 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | | | | | | | | | | | | | | | Kale and daikon radish glucosinolates / Broccoli glucosinolates | | Show Entry |
| Indole-3-aldehyde | Not Available | PHUB002961 | 3019 | 175.063328534 | C10H9NO2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | | | SEOVTRFCIGRIMH-UHFFFAOYSA-N | | | 175.187 | | | | InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) | OC(=O)CC1=CNC2=CC=CC=C12 | | | | Broccoli and mustard glucosinolates / Tryptophan | | Show Entry |
| Indole-3-lactic acid | Not Available | PHUB002962 | 3020 | 175.063328534 | C10H9NO2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Amino acid metabolites | Not Available | | | SEOVTRFCIGRIMH-UHFFFAOYSA-N | | 2-(1H-indol-3-yl)acetic acid | 175.187 | | | | InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) | OC(=O)CC1=CNC2=CC=CC=C12 | | 4.661850493370194 | | Broccoli and mustard glucosinolates / Tryptophan | | Show Entry |
| Broccoli and mustard glucosinolates | Not Available | PHUB002963 | 3021 | | | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | 4-Hydroxyglucobrassicin / 4-Methoxyglucobrassicin / Glucoalyssin / Glucobrassicin / Glucoerucin / Glucoiberin / Gluconapin / Gluconasturtiin / Glucoraphanin / Neoglucobrassicin / Sinigrin / Sulforaphane / Tryptamine / Indole-3-acetic acid / Kynurenine / Indole-3-aldehyde / Indole-3-lactic acid | | Show Entry |
| Kale and daikon radish glucosinolates | Not Available | PHUB002965 | 3023 | | | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Allyl isothiocyanate-N-acetyl-L-cysteine / Allyl isothiocyanate-cysteine / methoxy indole-3-carbinol / Indole-3-carboxaldehyde / 5-Methoxyindole-3-carboxaldehyde / Indole-3-carboxylic acid / methoxy-indole-3-carboxylic acid / 4-methylsulfinyl-3-butenyl isothiocyanate / 4-methylsulfinyl-3-butenyl isothiocyanate-N-acetyl cysteine / methoxy-ascorbigen / hydroxy-ascorbigen / Indole-3-carbinol / Ascorbigen | | Show Entry |
| Broccoli glucosinolates | Not Available | PHUB002966 | 3024 | | | N-containing compounds | Glucosinolates | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Glucoraphanin / Indole-3-carbinol / Ascorbigen / methoxy indole-3-carbinol / Indole-3-carboxaldehyde / 5-Methoxyindole-3-carboxaldehyde / Indole-3-carboxylic acid / 4-methylsulfinyl-3-butenyl isothiocyanate / methoxy-ascorbigen / hydroxy-ascorbigen / Sulforaphane-cysteine / Erucin-cysteine-glycine / 2-thiothiazolidine-4-carboxylic acid | | Show Entry |
| Secoisolariciresinol diglucoside | Not Available | PHUB002967 | 3034 | 686.278585401 | C32H46O16 | Polyphenols | Lignans | Not Available | Not Available | Not Available | Not Available | | | SBVBJPHMDABKJV-GPVSADJTNA-N | | | 686.704 | | | | InChI=1/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32?/s2 | COC1=C(O)C=CC(C[C@@H](COC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC(OC)=C(O)C=C2)=C1 | | | | Enterodiol / Enterolactone / (+)-Matairesinol | | Show Entry |
| Flaxseed Secoiridoids | Not Available | PHUB002968 | 3035 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Enterodiol / Enterolactone | | Show Entry |
| Linseed Secoiridoids | Not Available | PHUB002969 | 3036 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Enterolactone glucuronide / Enterodiol glucuronide | | Show Entry |
| Strawberry Secoiridoids | Not Available | PHUB002970 | 3037 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Enterolactone | | Show Entry |
| Enterodiol glucuronide | Not Available | PHUB002971 | 3038 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Lignan metabolites | Enterolignans | | | | | | | | | | | | | | | Linseed Secoiridoids | | Show Entry |
| Enterolactone glucuronide | Not Available | PHUB002972 | 3039 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Lignan metabolites | Enterolignans | | | | | | | | | | | | | | | Linseed Secoiridoids | | Show Entry |
| Avenanthramide O | Not Available | PHUB002973 | 3040 | 325.095022587 | C18H15NO5 | N-containing compounds | Alkaloids | Miscellaneous alkaloids | N-containing compound metabolites | Alkaloid metabolites | Aventhramides | Avenanthramide 2pd | | FRNDILDQFSAXAR-ZPUQHVIOSA-N | | 5-hydroxy-2-[(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienamido]benzoic acid | 325.32 | | | | InChI=1S/C18H15NO5/c20-13-7-5-12(6-8-13)3-1-2-4-17(22)19-16-10-9-14(21)11-15(16)18(23)24/h1-11,20-21H,(H,19,22)(H,23,24)/b3-1+,4-2+ | OC(=O)C1=C(NC(=O)\C=C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1 | -1.6100212917755072 | 3.3071329604039654 | | Avenanthramide 2c / Avenanthramide O | | Show Entry |
| dihydroavenanthramide 2f | Not Available | PHUB002974 | 3041 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Aventhramides | | | | | | | | | | | | | | | Avenanthramide 2f | | Show Entry |
| 3,5-Dihydroxybenzoic acid | Not Available | PHUB002977 | 3044 | 154.026608673 | C7H6O4 | Not Available | Not Available | Not Available | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | | | UYEMGAFJOZZIFP-UHFFFAOYSA-N | | | 154.121 | | | | InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) | OC(=O)C1=CC(O)=CC(O)=C1 | | | | | | Show Entry |
| Apigenin 4'-O-glucuronide | Apigenin 4'-O-glucuronide | PHUB002978 | 3045 | 446.0849114 | C21H18O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | NKRGFKAFZUDVES-DNLILFCWNA-N | | | 446.364 | | | | InChI=1/C21H18O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16?,17-,18?,19?,21-/s2 | OC1C(O)[C@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC([C@@H]1O)C(O)=O | | | | Apigenin | | Show Entry |
| Chrysin glucuronide | Not Available | PHUB002979 | 3046 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | | | | | | | | | | | | | Chrysin | | Show Entry |
| Chrysin sulfate | Not Available | PHUB002980 | 3047 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | | | | | | | | | | | | | Chrysin | | Show Entry |
| Homoplantaginin | Not Available | PHUB002981 | 3048 | 460.136946973 | C23H24O10 | Polyphenols | Flavonoids | Flavones | Not Available | Not Available | Not Available | | | KHICATBPTXIDKE-CGOSBYGINA-N | | | 460.435 | | | | InChI=1/C23H24O10/c1-3-13-18(26)20(28)21(29)23(32-13)33-16-9-15-17(19(27)22(16)30-2)12(25)8-14(31-15)10-4-6-11(24)7-5-10/h4-9,13,18,20-21,23-24,26-29H,3H2,1-2H3/t13-,18-,20+,21-,23+/s2 | CC[C@H]1O[C@@H](OC2=C(OC)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | | | | Hispidulin / Homoplantaginin | | Show Entry |
| Luteolin-4-glucuronide | Not Available | PHUB002982 | 3049 | 462.07982602 | C21H18O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | PTHHVPMFZWYYDK-UHFFFAOYSA-N | | | 462.363 | | | | InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-13(31-14(15)5-8)7-1-2-12(9(23)3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30) | OC1C(O)C(OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O | | | | Luteolin | | Show Entry |
| Luteolin-3-glucuronide | Not Available | PHUB002983 | 3050 | 462.07982602 | C21H18O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | JDOFZOKGCYYUER-UHFFFAOYSA-N | | 6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 462.363 | | | | InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30) | OC1C(O)C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O | -3.6868279771688566 | 2.960277024101365 | | Luteolin | | Show Entry |
| 3'-O-methyl-luteolin-7-O-Glucuronide | 3'-Methoxyluteolin-7-glucuronide | PHUB002984 | 3051 | 476.095476084 | C22H20O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | VLYLVFHVHHGXHX-SXFAUFNYSA-N | | | 476.39 | | | | InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1 | [H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | | | | Luteolin | | Show Entry |
| 4'-O-methyl-luteolin-3'-O-b-D-Glucuronide | 4'-methoxyluteolin-3'-glucuronide | PHUB002985 | 3052 | 476.095476084 | C22H20O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | VATVKLJSQQBZTF-UHFFFAOYSA-N | | 6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | 476.39 | | | | InChI=1S/C22H20O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30) | COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 | -3.6868279779512547 | 3.038990174651047 | | Luteolin | | Show Entry |
| 4'-O-methyl-luteolin-7-O-Glucuronide | 4'-methoxyluteolin-7-glucuronide | PHUB002986 | 3053 | 476.095476084 | C22H20O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | XCKMDTYMOHXUHG-SXFAUFNYSA-N | | | 476.39 | | | | InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1 | [H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | | | | Luteolin | | Show Entry |
| Luteolin-3'-O-Sulfate | Not Available | PHUB002987 | 3054 | 366.004553076 | C15H10O9S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | PEQKOWDFKUBMQH-UHFFFAOYSA-N | | | 366.3 | | | | InChI=1S/C15H10O9S/c16-8-4-10(18)15-11(19)6-12(23-14(15)5-8)7-1-2-9(17)13(3-7)24-25(20,21)22/h1-6,16-18H,(H,20,21,22) | OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1 | | | | Luteolin | | Show Entry |
| 5'-Demethylnobiletin | 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one | PHUB002988 | 3055 | 388.115817604 | C20H20O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one | | DOFJNFPSMUCECH-UHFFFAOYSA-N | 2174-59-6 | | 388.372 | | | | InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3 | COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1 | | | | Nobiletin | | Show Entry |
| 3'-Demethylnobiletin | Not Available | PHUB002989 | 3056 | 388.115817604 | C20H20O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | XFYYZBJXMSDKCV-UHFFFAOYSA-N | | | 388.372 | | | | InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3 | COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 | | | | Nobiletin | | Show Entry |
| 4'-Demethylnobiletin | Not Available | PHUB002990 | 3057 | 388.115817604 | C20H20O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | NHMZUDOXUOAEOH-UHFFFAOYSA-N | | | 388.372 | | | | InChI=1S/C20H20O8/c1-23-14-8-10(6-7-11(14)21)13-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,21H,1-5H3 | COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 | | | | Nobiletin | | Show Entry |
| 3′,4′-didemethylnobiletin | Not Available | PHUB002991 | 3058 | 374.10016754 | C19H18O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | ZDLYNMZEAFURQY-UHFFFAOYSA-N | | | 374.345 | | | | InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3 | COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC(O)=C(O)C=C1 | | | | Nobiletin | | Show Entry |
| 4′,5′-didemethylnobiletin | Not Available | PHUB002992 | 3059 | 374.10016754 | C19H18O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | ALLKIDGEFVCAPS-UHFFFAOYSA-N | | | 374.345 | | | | InChI=1S/C19H18O8/c1-24-17-15(23)14-12(22)7-13(9-4-5-11(21)10(6-9)8-20)27-16(14)18(25-2)19(17)26-3/h4-7,20-21,23H,8H2,1-3H3 | COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC(CO)=C(O)C=C1 | | | | Nobiletin | | Show Entry |
| Scutellarin | Not Available | PHUB002993 | 3060 | 462.07982602 | C21H18O12 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | DJSISFGPUUYILV-ZFORQUDYSA-N | | | 462.363 | | | | InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC=C(O)C=C3)C(O)=C2O)O[C@@H]([C@H]1O)C(O)=O | | | | | | Show Entry |
| 5,3′-didemethylsinensetin | Not Available | PHUB002994 | 3061 | 344.089602855 | C18H16O7 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | KLAOKWJLUQKWIF-UHFFFAOYSA-N | | | 344.319 | | | | InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 | COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1 | | | | Sinensetin | | Show Entry |
| 5,4′-didemethylsinensetin | Not Available | PHUB002995 | 3062 | 344.089602855 | C18H16O7 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | VKOSQMWSWLZQPA-UHFFFAOYSA-N | | | 344.319 | | | | InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 | COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1 | | | | Sinensetin | | Show Entry |
| 4 '-Demethyltangeretin | Not Available | PHUB002996 | 3063 | 358.10525292 | C19H18O7 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | IECRXMSGDFIOEY-UHFFFAOYSA-N | | | 358.346 | | | | InChI=1S/C19H18O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-9,20H,1-4H3 | COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC=C(O)C=C1 | | | | Tangeretin | | Show Entry |
| Kaempferide glucuronide | Not Available | PHUB002997 | 3064 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Brazilian green propolis flavonols | | Show Entry |
| Kaempferide sulfate | Not Available | PHUB002998 | 3065 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Brazilian green propolis flavonols | | Show Entry |
| kaempferol sulfoglucuronide | Not Available | PHUB002999 | 3066 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Blackberry Flavonols | | Show Entry |
| Methylquercetin | Not Available | PHUB003000 | 3067 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Onion flavonols | | Show Entry |
| Methylquercetin-glucuronide | Not Available | PHUB003001 | 3068 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Onion flavonols | | Show Entry |
| Quercetin glucoside sulfate | Not Available | PHUB003002 | 3069 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavonols (parent and host metabolites) | | | | | | | | | | | | | | | Onion flavonols | | Show Entry |
| Cranberry flavonols | Not Available | PHUB003003 | 3070 | | | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Quercetin 3-O-glucuronide / Kaempferol 3-O-glucuronide / Myricetin 3-O-arabinoside / Myricetin 3-O-galactoside / Petunidin 3-O-rhamnoside / Quercetin 3-O-galactoside / Quercetin / Kaempferol / Isorhamnetin / Myricetin | | Show Entry |
| Quercetin 3'-O-glucoside | Not Available | PHUB003004 | 3071 | 464.095476084 | C21H20O12 | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | YLWQTYZKYGNKPI-OKOVKYKENA-N | | | 464.379 | | | | InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/s2 | OC[C@H]1O[C@@H](OC2=CC(=CC=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O | | | | Isorhamnetin | | Show Entry |
| Onion flavonols | Not Available | PHUB003005 | 3072 | | | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Quercetin 3'-O-sulfate / Quercetin 3'-O-glucuronide / Isorhamnetin 3-O-glucuronide / Quercetin sulfo-glucuronide / Quercetin diglucuronide / Methylquercetin-glucuronide / Quercetin glucoside sulfate / Quercetin glucuronide / Isorhamnetin 4'-O-glucuronide / Methylquercetin diglucuronide / Quercetin / Methylquercetin / Quercetin 4'-O-glucoside / Isorhamnetin 4'-O-glucoside / Quercetin sulfate | | Show Entry |
| Brazilian green propolis flavonols | Not Available | PHUB003006 | 3073 | | | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Kaempferide glucuronide / Kaempferide sulfate | | Show Entry |
| Blackberry Flavonols | Not Available | PHUB003007 | 3074 | | | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Kaempferol 7-O-glucoside / kaempferol sulfoglucuronide / Kaempferol 3-O-glucuronide | | Show Entry |
| Blueberry flavonols | Not Available | PHUB003008 | 3075 | | | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Quercetin 3-O-glucuronide | | Show Entry |
| Saffron flavonols | Not Available | PHUB003009 | 3076 | | | Polyphenols | Flavonoids | Flavonols | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Kaempferol 3-O-glucoside / Quercetin 3-O-sophoroside / Kaempferol 3-O-sophoroside 7-O-glucoside | | Show Entry |
| 3,4-DHPEA-EDAH2 | Not Available | PHUB003010 | 3077 | 322.141638428 | C17H22O6 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Miscellaneous polyphenol metabolites | | | BDINPZLWWLXJIT-SWGQDTFXNA-N | | | 322.357 | | | | InChI=1/C17H22O6/c1-2-12-10-23-17(21)9-13(12)8-16(20)22-6-5-11-3-4-14(18)15(19)7-11/h2-4,7,13,17-19,21H,5-6,8-10H2,1H3/b12-2+ | C\C=C1/COC(O)CC1CC(=O)OCCC1=CC=C(O)C(O)=C1 | | | | | | Show Entry |
| 3,4-DHPEA-EAH2 methyl glucuronide | Not Available | PHUB003011 | 3078 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Miscellaneous polyphenol metabolites | Miscellaneous polyphenol metabolites | | | | | | | | | | | | | | | | | Show Entry |
| Methyl-glucuronide Apigenin | Not Available | PHUB003012 | 3079 | | C22H20O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | | | | | | | | | | | | | | | Show Entry |
| Luteolin Methylglucuronide | Not Available | PHUB003013 | 3080 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | | | | | | | | | | | | | | | Show Entry |
| 6'-O-frulolyl-betanin/isobetanin | Not Available | PHUB003014 | 3081 | | | N-containing compounds | Alkaloids | Betalains | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | | | | | | | | | | | | | 6'-O-frulolyl-betanin/isobetanin | | Show Entry |
| Betanindin diglucoside | Not Available | PHUB003015 | 3082 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | | | | | | | | | | | | | Red beet juice betalains | | Show Entry |
| isobetanindin diglucoside | Not Available | PHUB003016 | 3083 | | | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Betalains (parent, host and microbial metabolites) | | | | | | | | | | | | | | | Red beet juice betalains | | Show Entry |
| Red beet juice betalains | Not Available | PHUB003017 | 3084 | | | N-containing compounds | Alkaloids | Betalains | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Betanindin diglucoside / isobetanindin diglucoside / Neobetanin | | Show Entry |
| Bergamote flavanones | Not Available | PHUB003018 | 3085 | | | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Eriodictyol-glucuronide / Eriodictyol sulfate / Hesperetin-3'-glucuronide / Hesperetin-7-glucuronide / Hesperetin sulfoglucuronide / Hesperetin-5-sulfate / Naringenin-4'-glucuronide / Naringenin-7-glucuronide / Naringenin-sulfate | | Show Entry |
| Eriodictyol-C-glucoside | Not Available | PHUB003019 | 3086 | | C21H22O11 | Polyphenols | Flavonoids | Flavanones | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | Eriodictyol sulfate | | Show Entry |
| 3-Methoxy-4-hydroxyphenylhydracrylic acid | Not Available | PHUB003020 | 3087 | | | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | | | | | | | | | | | | | | | Orange flavanones | | Show Entry |
| Erucin | 1-Isothiocyanato-4-methylsulfanylbutane | PHUB003021 | 3088 | 161.033291706 | C6H11NS2 | N-containing compounds | Isothiocyanates | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | 4-(methylthio)Butyl isothiocyanate; 4-Methylthiobutyl isothiocyanate | | IHQDGXUYTSZGOG-UHFFFAOYSA-N | 4430-36-8 | | 161.28 | | | | InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3 | CSCCCCN=C=S | | | | | | Show Entry |
| Quebecol | Not Available | PHUB003022 | 3089 | 426.167853177 | C24H26O7 | Polyphenols | Miscellaneous polyphenols | Not Available | Not Available | Not Available | Not Available | 2,3,3-Tri-(3-methoxy-4-hydroxyphenyl)-1-propanol | | YYZUHPNBYRRBOR-UHFFFAOYNA-N | 1360605-46-4 | | 426.465 | | | | InChI=1/C24H26O7/c1-29-21-10-14(4-7-18(21)26)17(13-25)24(15-5-8-19(27)22(11-15)30-2)16-6-9-20(28)23(12-16)31-3/h4-12,17,24-28H,13H2,1-3H3 | COC1=CC(=CC=C1O)C(C(CO)C1=CC(OC)=C(O)C=C1)C1=CC=C(O)C(OC)=C1 | | | Maple syrup | | | Show Entry |
| Resorcinol glucuronide | Not Available | PHUB003023 | 3090 | 286.068867411 | C12H14O8 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 3-hydroxyphenyl glucuronide | | QBFLNEGRIWWRPZ-GOVZDWNOSA-N | | | 286.236 | | | | InChI=1S/C12H14O8/c13-5-2-1-3-6(4-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1 | [H][C@@]1(OC2=CC(O)=CC=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O | | | | Black tea Flavan-3-ols / Quercetin | | Show Entry |
| Resorcinol sulfate | Not Available | PHUB003024 | 3091 | 189.993594467 | C6H6O5S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | hydroxybenzene 3-O-sulfate | | QQOGTJREOAHYMT-UHFFFAOYSA-N | | (3-hydroxyphenyl)oxidanesulfonic acid | 190.17 | | | | InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) | OC1=CC(OS(O)(=O)=O)=CC=C1 | -6.028147224078655 | -2.4479155713072167 | | | | Show Entry |
| Equol 7-O-glucuronide | Not Available | PHUB003025 | 3093 | 418.126382288 | C21H22O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | XDPLKWRSVXUQBN-LVEHSUOCSA-N | | | 418.398 | | | | InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1 | O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C[C@H](CO3)C3=CC=C(O)C=C3)C=C2)O[C@@H]([C@H]1O)C(O)=O | | | | Daidzin / Daidzein | | Show Entry |
| Equol 4'-O-glucuronide | Not Available | PHUB003026 | 3094 | 418.126382288 | C21H22O9 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Isoflavones (parent, host and microbial metabolites) | | | VIKIIYUHWNDRNI-XTJIRPOPNA-N | | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid | 418.398 | | | | InChI=1/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/s2 | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=C(C2)C=CC(O)=C3)O[C@@H]([C@H]1O)C(O)=O | -3.6868267613770613 | 3.2656445776163974 | | Daidzin / Daidzein | | Show Entry |
| 4'-O-methylequol | Not Available | PHUB003027 | 3095 | | | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | | | | | | | | | | | | | | | Show Entry |
| Apigenin 7-O-sulfate | Not Available | PHUB003028 | 3096 | 350.009638456 | C15H10O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | UQUHXFINOFUDCC-UHFFFAOYSA-N | | | 350.3 | | | | InChI=1S/C15H10O8S/c16-9-3-1-8(2-4-9)13-7-12(18)15-11(17)5-10(6-14(15)22-13)23-24(19,20)21/h1-7,16-17H,(H,19,20,21) | OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1 | | | | | | Show Entry |
| Diosmetin 3'-O-glucuronide | Not Available | PHUB003029 | 3097 | 462.116211528 | C22H22O11 | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | VSFKAJPKOFGJTH-UHFFFAOYNA-N | | 5,7-dihydroxy-2-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one | 462.407 | | | | InChI=1/C22H22O11/c1-30-13-3-2-9(14-7-12(26)18-11(25)5-10(24)6-16(18)31-14)4-15(13)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 | COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O | -2.981092354915315 | 6.577743539960782 | | Diosmetin | | Show Entry |
| Baicalein-7-O-sulfate | Not Available | PHUB003030 | 3098 | 350.009638456 | C15H10O8S | Not Available | Not Available | Not Available | (Poly)phenol metabolites | Flavonoid metabolites | Flavones (parent and host metabolites) | | | FUWUIHDOFUGESK-UHFFFAOYSA-N | | | 350.3 | | | | InChI=1S/C15H10O8S/c16-9-6-10(8-4-2-1-3-5-8)22-11-7-12(23-24(19,20)21)14(17)15(18)13(9)11/h1-7,17-18H,(H,19,20,21) | OC1=C(O)C2=C(OC(=CC2=O)C2=CC=CC=C2)C=C1OS(O)(=O)=O | | | | Baicalein | | Show Entry |
| N-methyl-2-pyridone-3-carboxamide | N-methyl-2-pyridone-3-carboxamide | PHUB003032 | 3100 | 152.058577506 | C7H8N2O2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | | | YKUZYUUESIPGMR-UHFFFAOYSA-N | | 1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide | 152.153 | | | | InChI=1S/C7H8N2O2/c1-9-4-2-3-5(6(8)10)7(9)11/h2-4H,1H3,(H2,8,10) | CN1C=CC=C(C(N)=O)C1=O | -1.1291454615029204 | 15.720137737106047 | | | | Show Entry |
| Ononin | Formononetin 7-O-β-D-glucopyranoside | PHUB003033 | 3101 | 430.126382288 | C22H22O9 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | Formononetin 7-O-glucoside | | MGJLSBDCWOSMHL-MIUGBVLSSA-N | 486-62-4 | 3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | 430.409 | | | | InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 | COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2C1=O | -2.981092343722586 | 12.200140013404614 | Chickpea / Red clover | | | Show Entry |
| Sissotrin | Biochanin A 7-O-β-D-glucoside | PHUB003034 | 3102 | 446.121296908 | C22H22O10 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | | | LFEUICHQZGNOHD-RECXWPGBSA-N | 5928-26-7 | | 446.408 | | | | InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 | COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C1=O | | | Chickpea / Red clover | | | Show Entry |
| Pratensein | 3',5,7-trihydroxy-4'-methoxyisoflavone | PHUB003035 | 3103 | 300.063388106 | C16H12O6 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | 3'-hydroxy-biochanin A | | FPIOBTBNRZPWJW-UHFFFAOYSA-N | 2284-31-3 | | 300.266 | | | | InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3 | COC1=C(O)C=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O | | | Red clover | | | Show Entry |
| Pseudobaptigenin | Not Available | PHUB003036 | 3104 | 282.052823422 | C16H10O5 | Polyphenols | Flavonoids | Isoflavones | Not Available | Not Available | Not Available | | | KNJNBKINYHZUGC-UHFFFAOYSA-N | 90-29-9 | 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one | 282.251 | | | | InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2 | OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1 | -4.64731345698964 | 6.477841363541507 | Red clover | | | Show Entry |
| Trifolirhizin | Not Available | PHUB003037 | 3105 | 446.121296908 | C22H22O10 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | | | VGSYCWGXBYZLLE-QEEQPWONSA-N | | | 446.408 | | | | InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1 | [H][C@@]12COC3=C(C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3)[C@]1([H])OC1=C2C=C2OCOC2=C1 | | | Chickpea | | | Show Entry |
| Pseudouridine | 5-Ribosyluracil | PHUB003038 | 3106 | 244.069536114 | C9H12N2O6 | N-containing compounds | Miscellaneous N-containing compounds | Purines and pyrimidines | Not Available | Not Available | Not Available | | | PTJWIQPHWPFNBW-GBNDHIKLSA-N | 1445-07-4 | | 244.203 | | | | InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O | | | | | | Show Entry |
| 3-butenenitrile | Not Available | PHUB003039 | 3107 | 67.042199165 | C4H5N | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | | | SJNALLRHIVGIBI-UHFFFAOYSA-N | | but-3-enenitrile | 67.091 | | | | InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 | C=CCC#N | | | | Sinigrin | | Show Entry |
| 1-Cyano-3,4-epithiobutane | Not Available | PHUB003040 | 3108 | 113.029920403 | C5H7NS | N-containing compound metabolites | Miscellaneous N-containing compound metabolites | Unspecified | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | CETB | | ZAGXORSINWAUSP-UHFFFAOYNA-N | | 3-(thiiran-2-yl)propanenitrile | 113.18 | | | | InChI=1/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2 | N#CCCC1CS1 | | | | | | Show Entry |
| 1-Cyano-4,5-epithiopentane | Not Available | PHUB003041 | 3109 | 127.045570468 | C6H9NS | N-containing compounds | Miscellaneous N-containing compounds | Miscellaneous N-containing compounds | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | CETPEnt | | GWYOVZVXBRVBBE-UHFFFAOYNA-N | | 4-(thiiran-2-yl)butanenitrile | 127.21 | | | | InChI=1/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2 | N#CCCCC1CS1 | | | | | | Show Entry |
| Indole-3-acetonitrile | Not Available | PHUB003042 | 3110 | 156.068748266 | C10H8N2 | Not Available | Not Available | Not Available | N-containing compound metabolites | Glucosinolate and isothiocyanate metabolites | Not Available | | | DMCPFOBLJMLSNX-UHFFFAOYSA-N | | 2-(1H-indol-3-yl)acetonitrile | 156.188 | | | | InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 | N#CCC1=CNC2=C1C=CC=C2 | | 13.74070414142437 | | Glucobrassicin | | Show Entry |
| Jasmonic acid | Not Available | PHUB003043 | 3111 | 210.12559444 | C12H18O3 | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Not Available | Not Available | Not Available | | | ZNJFBWYDHIGLCU-AVDNRZGUNA-N | | 2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid | 210.273 | | | | InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/s2 | CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O | -7.422383986266191 | 4.714081549780867 | | | | Show Entry |