| 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 | | | 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 | 3,5-dimethoxy-4-hydroxybenzoic acid | PHUB000313 | 313 | 198.052823422 | C9H10O5 | Polyphenols | Phenolic acids | Hydroxybenzoic acids | (Poly)phenol metabolites | Phenolic acid metabolites | Benzoic and hippuric acids | 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 / Lunularine / 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 | | | 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 | Not Available | PHUB000544 | 544 | 124.052429498 | C7H8O2 | Polyphenols | Miscellaneous polyphenols | Not Available | (Poly)phenol metabolites | Polyphenol metabolites | Not Available | 4-Methyl-1,2-benzenediol; 4-Methyl-1,2-dihydroxybenzene; 4-Methylpyrocatechin; 4-Methylpyrocatechol; Homocatechol | | ZBCATMYQYDCTIZ-UHFFFAOYSA-N | | 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 | (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 | 1,2-dihydroxybenzene | 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 | (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) |