Browse Classification

Compounds

Chemical NameSystematic nameIdentifierPrimary keyMonoisotopic massFormulaPhytochemical familyPhytochemical classPhytochemical subclassMetabolite familyMetabolite classMetabolite subclassSynonymsStructureInChI KeyCAS NumberIUPAC NameAverage massSolubilityPredicted alogps logpPredicted alogps logsInchiSmilesPka strongest basicPka strongest acidicFood sourcesMetabolites / PrecursorIntake biomarkers
16-O-Methylcafestol Not AvailablePHUB0000011330.219494826C21H30O3TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableBDVVNPOGDNWUOI-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]methanol330.4687.30e-03 g/l3.64-4.66InChI=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/s1CO[C@]1(CO)C[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3-2.72910384949324414.358205957739798Coffee / Green robusta coffee / Roasted coffee / Robusta coffeeShow Entry
3'-O-beta-D-glucopyranosyl-2'-O-isovaleryl-2beta-(2-desoxy-atractyligenin)-beta-D-glucopyranoside Not AvailablePHUB0000022728.361921103C36H56O15TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableDOYDQNQLCHBFDK-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 acid728.8291.16e+00 g/l-0.08-2.80InChI=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-0.73804562321703444.043988347402118CoffeeShow Entry
Atractyligenin Not AvailablePHUB0000033320.198759382C19H28O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot Available2,15-Dihydroxy-18-nor-16-kauren-19-oic acidYRHWUYVCCPXYMB-JIMOHSCASA-N10391-47-6(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 acid320.4297.44e-01 g/l1.80-2.63InChI=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-0.73804036082067554.586914603255659Coffee / Robusta coffeeShow Entry
Atractyligenin (2-O-beta-glucopyranosyl-) Not AvailablePHUB0000044480.272318248C26H40O8TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableYEAZCNLETNYACR-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 acid480.5981.02e+00 g/l0.46-2.67InChI=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-0.73784133658164564.331855044029375CoffeeShow Entry
Atractyloside Not AvailablePHUB0000055726.222727749C30H46O16S2TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableAttrattiloside; Potassium atractylateFYQXODZRNSCOTR-UHFFFAOYSA-N17754-44-8726.8InChI=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)=OCoffee / Roasted coffeeShow Entry
Cafestol Not AvailablePHUB0000066316.203844762C20H28O3TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot Available(−)-cafestol; CafesterolDNJVYWXIDISQRD-JTSSGKSMSA-N469-83-0(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-ol316.4411.80e-02 g/l3.04-4.24InChI=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/s1C[C@@]12CCC3=C(C=CO3)[C@H]1CC[C@@]13C[C@H](CC[C@@H]21)[C@@](O)(CO)C3-2.745414669792097613.685426593369503Arabica coffee / Arabica coffee oil / Coffee / Robusta coffeeCafestol (2-hydroxy-, 3,4-epoxide, glutathione conjugate) / Cafestol (2-hydroxy-) / Cafestol (2-hydroxy-,3,4-epoxide) / Cafestol glucuronide / Cafestol sulfate / CafestolShow Entry
Carboxyatractyloside Not AvailablePHUB0000077770.212556989C31H46O18S2TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableAQFATIOBERWBDY-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 acid770.812.39e+00 g/l-0.44-2.51InChI=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/s1CC(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-0.6863997970983317-2.2947555587453943CoffeeShow Entry
Carnosol Not AvailablePHUB0000088330.183109317C20H26O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePicrosalvinXUSYGBPHQBWGAD-PJSUUKDQSA-N330.4243.95e-02 g/l4.35-3.92InChI=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/s1CC(C)C1=CC2=C(C(O)=C1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=OBasil / Common oregano / Common sage / Common thyme / Rosemary / Rosemary tea / White sage (Salvia apiana)Show Entry
Ineketone Not AvailablePHUB0000099318.219494826C20H30O3TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableBWRPYSJNBVBIRP-FLFBIERCSA-N318.4574.91e-02 g/l2.71-3.81InChI=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/s1CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12ORiceShow Entry
Kahweol   Not AvailablePHUB00001010314.188194697C20H26O3TerpenoidsDiterpenoidsNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableJEKMKNDURXDJAD-HWUKTEKMSA-N6894-43-5(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-ol314.4252.01e-02 g/l2.97-4.19InChI=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/s1C[C@@]12C=CC3=C(C=CO3)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3-2.792623467186076313.685413916695513Arabica coffee / Coffee / Robusta coffeeKahweol glucuronide / Kahweol sulfate / KahweolShow Entry
Asparagoside A Not AvailablePHUB00001111578.381868699C33H54O8TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot Available(3beta,5beta,25S)-Spirostan-3-yl beta-D-glucopyranoside; Sarsasaponin monoglucosideZNEIIZNXGCIAAL-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-triol578.7875.50e-03 g/l2.79-5.02InChI=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]-2.98108354152564912.210576079649135AsparagusShow Entry
Betulin Not AvailablePHUB00001212442.38108085C30H50O2TerpenoidsMiscellaneous terpenoidsNot AvailableNot AvailableNot AvailableNot AvailableFVWJYYTZTCVBKE-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-ol442.7283.21e-04 g/l5.34-6.14InChI=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-0.651858703895126518.849606698531858Broad bean / Common hazelnutShow Entry
Capsicoside A Not AvailablePHUB000013131422.651465113C63H106O35TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableWUSQCDWYDVFLMN-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-triol1423.5061.59e+01 g/l-1.70-1.95InChI=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/s1C[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-3.67862284377444911.422696678496772Bell pepper (Capsicum annuum, mild varieties) / PaprikaShow Entry
Cucurbitacin C Not AvailablePHUB00001414560.334918506C32H48O8TerpenoidsMiscellaneous terpenoidsNot AvailableNot AvailableNot AvailableNot AvailableDGIGXLXLGBAJJN-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 acetate560.7281.07e-02 g/l3.19-4.72InChI=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-0.870540342516505912.938366656363076CucumberShow Entry
Nuatigenin Not AvailablePHUB00001515430.308309832C27H42O4TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableNELZMZLNTYWIPD-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'-ol430.6294.54e-03 g/l3.20-4.98InChI=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)O2-1.396337159467701614.369273629173774OatShow Entry
Officinalisnin I Not AvailablePHUB00001616920.498080227C45H76O19TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableSORUXVRKWOHYEO-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-triol921.0847.46e-01 g/l-0.49-3.09InChI=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/s1C[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-3.64837759575365211.557459716650856AsparagusShow Entry
Sarsasapogenin Not AvailablePHUB00001717416.329045277C27H44O3TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableParigeninGMBQZIIUCVWOCD-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'-ol416.6463.28e-05 g/l4.52-7.10InChI=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)O2-1.356075213313174818.2963963211217AsparagusShow Entry
Squalene Not AvailablePHUB00001818410.39125161C30H50TerpenoidsMiscellaneous terpenoidsNot AvailableNot AvailableNot AvailableNot AvailableYYGNTYWPHWGJRM-AAJYLUCBSA-N(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene410.735.02e-04 g/l8.64-5.91InChI=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)COlive oil / Wheat germShow Entry
Trigonelloside C Not AvailablePHUB000019191048.545424345C51H84O22TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableAsparasaponin ILVTJOONKWUXEFR-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-triol1049.2118.96e-01 g/l-0.22-3.07InChI=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/s1C[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-3.676505485365176611.505555253225195FenugreekShow Entry
2,2-dimethyl-5-(1-methyl-1-propenyl)-tetrahydrofuran Not AvailablePHUB00002020154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableOcimen quintoxideLPEYLSKLVYWOEQ-UHFFFAOYSA-N5-(but-2-en-2-yl)-2,2-dimethyloxolane154.2534.38e-01 g/l3.82-2.55InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3CC=C(C)C1CCC(C)(C)O1-4.21342096490661GrapeShow Entry
2-vinyl-2-methyl-tetrahydrofuran-5-one Not AvailablePHUB00002121126.068079562C7H10O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableQESPSAHXYXIGBG-UHFFFAOYSA-N5-ethenyl-5-methyloxolan-2-one126.1559.66e+00 g/l1.49-1.12InChI=1S/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3CC1(CCC(=O)O1)C=C-7.0617137391233475Grape / Grape wineShow Entry
3,7-dimethyloct-1-en-3,6,7-triol Not AvailablePHUB00002222188.141244504C10H20O3TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCNYFGLAROLNGDG-UHFFFAOYSA-N2,6-dimethyloct-7-ene-2,3,6-triol188.2672.96e+01 g/l0.51-0.80InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3CC(C)(O)C(O)CCC(C)(O)C=C-2.92836827732980613.789625367565753Grape / Grape wineShow Entry
3,7-dimethylocta-1,5-dien-3,7-diol Not AvailablePHUB00002323170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableQEOHJVNDENHRCH-UHFFFAOYSA-N2,6-dimethylocta-3,7-diene-2,6-diol170.2522.32e+00 g/l1.62-1.87InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3CC(C)(O)C=CCC(C)(O)C=C-1.155393584954761617.781254105926628Grape / Grape wineShow Entry
3,7-dimethylocta-1,7-dien-3,6-diol Not AvailablePHUB00002424170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableHZHJGFRDKJPQPV-UHFFFAOYSA-N2,6-dimethylocta-1,7-diene-3,6-diol170.2524.55e+00 g/l1.28-1.57InChI=1S/C10H18O2/c1-5-10(4,12)7-6-9(11)8(2)3/h5,9,11-12H,1-2,6-7H2,3-4H3CC(=C)C(O)CCC(C)(O)C=C-2.928563887900728514.36716394908944Grape / Grape wineShow Entry
3,7-dimethylocta-1-en-3,7-diol Not AvailablePHUB00002525172.146329884C10H20O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableSRPFYGUVQUDURC-UHFFFAOYSA-N2,6-dimethyloct-7-ene-2,6-diol172.2683.28e+00 g/l1.65-1.72InChI=1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3CC(C)(O)CCCC(C)(O)C=C-0.993774596345613718.336824648789403Grape / Grape wineShow Entry
Amarogentin Not AvailablePHUB00002626586.168641026C29H30O13TerpenoidsMiscellaneous terpenoidsNot AvailableNot AvailableNot AvailableNot AvailableDBOVHQOUSDWAPQ-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-carboxylate586.5463.94e-01 g/l1.89-3.17InChI=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=C1-2.9810854088766418.439058411570242GentianShow Entry
Camphene Not AvailablePHUB00002727136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCRPUJAZIXJMDBK-UHFFFAOYSA-N2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane136.2386.21e-02 g/l4.56-3.34InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3CC1(C)C2CCC(C2)C1=CRosemaryCamphene-2,10-glycol / Camphene-10,2-glycol / 6-exo-Hydroxycamphene / 7-Hydroxycamphene / 3-Hydroxytricyclene / 10-hydroxytricycleneShow Entry
Camphor Not AvailablePHUB00002828152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableBornan-2-one; Camphan-2-oneDSSYKIVIOFKYAU-XVKPBYJWSA-N(1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one152.2378.80e-01 g/l2.85-2.24InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2-7.4857085586657375Cinnamon / Common sage / RosemaryShow Entry
Carane Not AvailablePHUB00002929138.14085058C10H18TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableBWRHOYDPVJPXMF-UHFFFAOYSA-N3,7,7-trimethylbicyclo[4.1.0]heptane138.2543.89e-03 g/l4.02-4.55InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3CC1CCC2C(C1)C2(C)CCheeseCarane 9,10-dicarboxylic acidShow Entry
Carene Not AvailablePHUB00003030136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCar-3-ene; Carene (3-); Carene (delta-3-); IsodipreneKALFVDDBBPRATR-UHFFFAOYSA-N3,7,7-trimethylbicyclo[4.1.0]hept-1-ene136.2381.78e-01 g/l4.17-2.88InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6-8H,4-5H2,1-3H3CC1CCC2C(=C1)C2(C)CGrape wine / Mandarin orange (Clementine, Tangerine) / Pepperm-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 acidShow Entry
Carvacrol Not AvailablePHUB00003131150.104465071C10H14OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Available2-p-cymenol; IsothymolRECUKUPTGUEGMW-UHFFFAOYSA-N2-methyl-5-(propan-2-yl)phenol150.2214.70e-01 g/l3.20-2.50InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3CC(C)C1=CC(O)=C(C)C=C1-5.46611433774628510.422968132468661Common oregano / Common thyme / Hop marjoram / Nigella (Nigella sativa) / Summer savory / Sweet marjoram / Thyme (Thymus capitatus ) / Winter savory2,3-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-olShow Entry
Carvomenthenol (4-) Not AvailablePHUB00003232154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableTerpineol (4-)WRYLYDPHFGVWKC-SNVBAGLBSA-N(1S)-4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol154.2532.50e+00 g/l2.81-1.79InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m1/s1CC(C)[C@]1(O)CCC(C)=CC1-0.612111341540813719.999288199495165AppleShow Entry
Carvone   p-mentha-1,8-die-6-onaPHUB00003333150.104465071C10H14OTerpenoidsMonoterpenoidsNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCarvolULDHMXUKGWMISQ-UHFFFAOYSA-N2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one150.2211.16e+00 g/l2.77-2.11InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3CC(=C)C1CC=C(C)C(=O)C1-4.655503656223822Caraway / Dill / Mandarin orange (Clementine, Tangerine)Carveol / Carveol glucuronide / Dihydrocarveol / Carvonic acid / Dihydrocarvonic acid / UroterpenoloneShow Entry
Cineol (1,8-) Not AvailablePHUB00003434154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCajeputol; EucalyptolWEEGYLXZBRQIMU-UHFFFAOYSA-N1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane154.2532.25e-02 g/l3.36-3.84InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3CC12CCC(CC1)C(C)(C)O2-4.205900916339655Cardamom / Common sage / Nutmeg / Pepper / Peppermint / Rosemary / Sweet basil / Sweet bayShow Entry
Citronellal Not AvailablePHUB00003535154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Available3,7-Dimethyloct-6-enalNEHNMFOYXAPHSD-UHFFFAOYSA-N3,7-dimethyloct-6-enal154.2533.59e-01 g/l3.25-2.63InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3CC(CCC=C(C)C)CC=O-6.950314306491196518.182854758257992Grape / Lemon / Lemon grassShow Entry
Citronellol Not AvailablePHUB00003636156.151415264C10H20OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Available3,7-dimethyloct-6-en-1-olQMVPMAAFGQKVCJ-UHFFFAOYSA-N3,7-dimethyloct-6-en-1-ol156.2698.46e-01 g/l3.48-2.27InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3CC(CCO)CCC=C(C)C-1.875977059576965417.10979181623922Grape / Mandarin orange (Clementine, Tangerine)Show Entry
Citronellyl acetate Not AvailablePHUB00003737198.161979948C12H22O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Available3,7-Dimethyl-6-octen-1-yl acetateJOZKFWLRHCDGJA-UHFFFAOYSA-N3,7-dimethyloct-6-en-1-yl acetate198.3066.85e-02 g/l4.13-3.46InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3CC(CCOC(C)=O)CCC=C(C)C-6.99383218095138Ginger / GrapeShow Entry
Cuminaldehyde Not AvailablePHUB00003838148.088815006C10H12OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCumaldehyde; CuminalWTWBUQJHJGUZCY-UHFFFAOYSA-N4-(propan-2-yl)benzaldehyde148.2051.46e-01 g/l2.73-3.01InChI=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-7.10346927497791CuminCuminaldehyde metabolite 3 / Cuminaldehyde metabolite 4 / Cuminaldehyde metabolite 5 / Isopropylbenzoic acid (p-) / 1-Hydroxyisopropylbenzoic acid (p-)Show Entry
Cymene-p Not AvailablePHUB00003939134.109550451C10H14TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCymene; Dolcymen; IsopropyltolueneHFPZCAJZSCWRBC-UHFFFAOYSA-N1-methyl-4-(propan-2-yl)benzene134.2221.69e-02 g/l4.17-3.90InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3CC(C)C1=CC=C(C)C=C1Common thyme / Grape wineCymen-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 AvailablePHUB00004040190.1357652C13H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Available(2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one; DamascenonePOIARNZEYGURDG-FNORWQNLSA-N(2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one190.2861.91e-01 g/l4.02-3.00InChI=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-4.246642868703947Apple / Grape / Grape wine / Lichee / PineappleShow Entry
Gentiopicrin Not AvailablePHUB00004141356.110732224C16H20O9TerpenoidsMiscellaneous terpenoidsNot AvailableNot AvailableNot AvailableNot AvailableDUAGQYUORDTXOR-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-one356.3271.59e+01 g/l-1.01-1.35InChI=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-2.981084762985169312.206043169361854GentianShow Entry
Geranial Not AvailablePHUB00004242152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCitral A; Citral-transWTEVQBCEXWBHNA-JXMROGBWSA-N(2E)-3,7-dimethylocta-2,6-dienal152.2374.00e-01 g/l3.37-2.58InChI=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-4.056096067340819Ginger / Grape / Grape wine / Lemon / Sweet orangeShow Entry
Geranic acid (trans-) Not AvailablePHUB00004343168.115029755C10H16O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableZHYZQXUYZJNEHD-VQHVLOKHSA-N(2E)-3,7-dimethylocta-2,6-dienoic acid168.2361.22e+00 g/l2.72-2.14InChI=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)=O5.057430681599353Grape / Grape wineShow Entry
Geraniol Not AvailablePHUB00004444154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableGeraniol-beta; LemonolGLZPCOQZEFWAFX-JXMROGBWSA-N(2E)-3,7-dimethylocta-2,6-dien-1-ol154.2531.37e+00 g/l2.89-2.05InChI=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-2.217047406729359516.330024218725743Grape / Grape wine / Lichee8-carboxygeraniol / Hildebrand's acids / 8-hydroxygeraniol / Geranic acid / 3-hydroxycitronelic acidShow Entry
Geraniol (Hydroxy-) Not AvailablePHUB00004545170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePREUOUJFXMCMSJ-TXFIJWAUSA-N(2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol170.2523.04e+00 g/l1.62-1.75InChI=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-2.079706816258297216.15821115210554Grape / Grape wineShow Entry
Geranoate (trans-methyl) Not AvailablePHUB00004646182.13067982C11H18O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableACOBBFVLNKYODD-CSKARUKUSA-Nmethyl (2E)-3,7-dimethylocta-2,6-dienoate182.2633.76e-01 g/l3.67-2.69InChI=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-6.794097333724184GrapeShow Entry
Geranyl acetate Not AvailablePHUB00004747196.146329884C12H20O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableHIGQPQRQIQDZMP-DHZHZOJOSA-N(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate196.291.90e-01 g/l4.11-3.01InChI=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-7.004434726067085Grape / Grape wineShow Entry
Geranyl acetone Not AvailablePHUB00004848194.167065328C13H22OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableHNZUNIKWNYHEJJ-FMIVXFBMSA-N(5E)-6,10-dimethylundeca-5,9-dien-2-one194.3189.42e-02 g/l4.59-3.31InChI=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-7.27782714303939819.598762051814713AppleShow Entry
Hotrienol Not AvailablePHUB00004949152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Available3,7-Dimethylocta-1,5,7-trien-3-olZJIQIJIQBTVTDY-VOTSOKGWSA-N(5E)-3,7-dimethylocta-1,5,7-trien-3-ol152.2373.12e-01 g/l2.81-2.69InChI=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-1.324752655877297318.37002136287769Grape / Grape wine / TeaShow Entry
Isoestragole Not AvailablePHUB00005050148.088815006C10H12OMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableAnetholeRUVINXPYWBROJD-ONEGZZNKSA-N1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene148.2051.77e-01 g/l3.40-2.92InChI=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=C1-4.822404266999745AppleShow Entry
Limonene   Not AvailablePHUB00005151136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCajeputen; Cinene; KautschinXMGQYMWWDOXHJM-UHFFFAOYSA-N1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene136.2384.57e-01 g/l4.50-2.47InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3CC(=C)C1CCC(C)=CC1Apple / Dill / Ginseng / Grape / Grape wine / Lemon / Mandarin orange (Clementine, Tangerine) / Mint / Nutmeg / Orange juice / Pepper / Peppermint / Star anise / Sweet orangeCarvone / 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 glucuronideShow Entry
Linalool Not AvailablePHUB00005252154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableLinalolCDOSHBSSFJOMGT-UHFFFAOYSA-N3,7-dimethylocta-1,6-dien-3-ol154.2534.76e-01 g/l2.68-2.51InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3CC(C)=CCCC(C)(O)C=C-1.285663523568107518.459388377759243Apple / Apricot / Basil / Cinnamon / Common thyme / Coriander / Grape / Grape wine / Lichee / Mandarin orange (Clementine, Tangerine) / Orange juice / Peach / Star anise / Sweet basil / Sweet bay / Sweet cherryShow Entry
Linalool (8-hydroxydihydro-) Not AvailablePHUB00005353172.146329884C10H20O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableGFOMTORUAWAGGU-UHFFFAOYSA-N2,6-dimethyloct-7-ene-1,6-diol172.2682.62e+00 g/l1.98-1.82InChI=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-1.194213289457081817.418322395425836Grape / Grape wineShow Entry
Linalool (cis-8-hydroxy-) Not AvailablePHUB00005454170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNSMIMJYEKVSYMT-TWGQIWQCSA-N(2Z)-2,6-dimethylocta-2,7-diene-1,6-diol170.2524.55e+00 g/l1.35-1.57InChI=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-1.285663707140221516.644023096128976Grape / Grape wineShow Entry
Linalool (trans-8-hydroxy-) Not AvailablePHUB00005555170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNSMIMJYEKVSYMT-RMKNXTFCSA-N(2E)-2,6-dimethylocta-2,7-diene-1,6-diol170.2524.55e+00 g/l1.35-1.57InChI=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-1.285663707140221516.644023096128976Grape / Grape wineShow Entry
linalool oxide (cis-anhydrofuran) Not AvailablePHUB00005656166.1357652C11H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Availablecis-5-isopropenyl-2-methyl-2-vinyl-tetrahydrofuranWHAUGOYPBNDJOT-GHMZBOCLSA-N(2S,5R)-2-ethenyl-2,5-dimethyl-5-(prop-1-en-2-yl)oxolane166.2647.48e-02 g/l3.58-3.35InChI=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/s1CC(=C)[C@@]1(C)CC[C@](C)(O1)C=C-4.2625778493078865Grape / Grape wineShow Entry
linalool oxide (cis-furan) Not AvailablePHUB00005757184.146329884C11H20O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Availablecis-5-(2-hydroxyisopropyl)-2-methyl-2-vinyl-tetrahydrofuranSUOCCLKULOHEBG-GHMZBOCLSA-N2-[(2R,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol184.2793.52e-01 g/l1.99-2.72InChI=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/s1CC(C)(O)[C@@]1(C)CC[C@](C)(O1)C=C-3.187839844836719614.11056276900613Grape / Grape wineShow Entry
Linalool oxide (cis-pyran) Not AvailablePHUB00005858170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Availablecis-5-hydroxy-2,6,6-trimethyl-2-vinyltetrahydropyranBCTBAGTXFYWYMW-WCBMZHEXSA-N(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-ol170.2521.58e+00 g/l1.68-2.03InChI=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/s1CC1(C)O[C@@](C)(CC[C@@H]1O)C=C-3.2343299434074514.004275392301212Grape / Grape wineShow Entry
linalool oxide (trans-anhydrofuran) Not AvailablePHUB00005959152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Availablettrans-5-isopropenyl-2-methyl-2-vinyl-tetrahydrofuranXIGFNCYVSHOLIF-VHSXEESVSA-N(2S,5S)-2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane152.2371.37e-01 g/l3.13-3.05InChI=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/s1CC(=C)[C@@H]1CC[C@](C)(O1)C=C-4.242702514205473Grape / Grape wineShow Entry
linalool oxide (trans-furan) Not AvailablePHUB00006060184.146329884C11H20O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Availabletrans-5-(2-hydroxyisopropyl)-2-methyl-2-vinyl-tetrahydrofuranSUOCCLKULOHEBG-MNOVXSKESA-N2-[(2S,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol184.2793.52e-01 g/l1.99-2.72InChI=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-3.187839844836719614.11056276900613Grape / Grape wineShow Entry
Linalool oxide (trans-pyran) Not AvailablePHUB00006161170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Availabletrans-5-hydroxy-2,6,6-trimethyl-2-vinyltetrahydropyranBCTBAGTXFYWYMW-WPRPVWTQSA-N(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol170.2521.58e+00 g/l1.68-2.03InChI=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-3.2343299434074514.004275392301212Grape / Grape wineShow Entry
(-)-Menthol Not AvailablePHUB00006262156.151415264C10H20OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePeppermint camphorNOOLISFMXDJSKH-KXUCPTDWSA-N2216-51-5(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol156.2695.58e-01 g/l2.68-2.45InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O-0.808784240895169819.54964736878105Mint / PeppermintMenthane-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 AvailablePHUB00006363154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableMenthone (L-); trans-menthoneNFLGAXVYCFJBMK-BDAKNGLRSA-N89-80-5, 14073-97-3154.253InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1CC(C)[C@@H]1CC[C@@H](C)CC1=OMint / PeppermintShow Entry
Menthyl acetate Not AvailablePHUB00006464198.161979948C12H22O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableMenthol acetateXHXUANMFYXWVNG-ADEWGFFLSA-N5157-89-1198.306InChI=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/s1CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=OMint / PeppermintShow Entry
Monotropein Not AvailablePHUB00006565390.116211528C16H22O11TerpenoidsMiscellaneous terpenoidsNot AvailableNot AvailableNot AvailableNot AvailableHPWWQPXTUDMRBI-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 acid390.3415.02e+01 g/l-1.91-0.89InChI=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-2.98108476020266363.9137748463385265American cranberry / BilberryShow Entry
Monotropein (6,7-dihydro-) Not AvailablePHUB00006666392.131861593C16H24O11TerpenoidsMiscellaneous terpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePMUMTYKKCFIWAK-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 acid392.3579.30e+01 g/l-2.07-0.63InChI=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-2.98108476019283673.99568034802688American cranberryShow Entry
Myrcene Not AvailablePHUB00006767136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableMyrcene-betaUAHWPYUMFXYFJY-UHFFFAOYSA-N123-35-37-methyl-3-methylideneocta-1,6-diene136.2387.75e-02 g/l4.32-3.25InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3CC(C)=CCCC(=C)C=CApple / Beer / Grape / Grape wine / Mandarin orange (Clementine, Tangerine) / ParsleyMyrcene-3(10)-glycol / Myrcene (3-Hydroxy, 10-carboxylic acid) / Myrcene-1,2-glycol / Myrcene (2-hydroxy, 1-carboxylic acid) / Limonene-8,9-diol / LimoneneShow Entry
Myrcenol Not AvailablePHUB00006868152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableIEVYLQISZQFFGA-YFHOEESVSA-N(2Z)-2-methyl-6-methylideneocta-2,7-dien-1-ol152.2375.96e-01 g/l2.69-2.41InChI=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-2.07970683713909916.64401729049131GrapeShow Entry
Neral Not AvailablePHUB00006969152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCitral B; Citral-cisWTEVQBCEXWBHNA-YFHOEESVSA-N(2Z)-3,7-dimethylocta-2,6-dienal152.2374.00e-01 g/l3.37-2.58InChI=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-4.056096067340819Grape / Grape wine / Mandarin orange (Clementine, Tangerine)Show Entry
Nerol Not AvailablePHUB00007070154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableGLZPCOQZEFWAFX-YFHOEESVSA-N(2Z)-3,7-dimethylocta-2,6-dien-1-ol154.2531.37e+00 g/l2.89-2.05InChI=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-2.217047406729359516.330024218725743Grape / Grape wineShow Entry
Ocimene-beta Not AvailablePHUB00007171136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableAllocimene; OcimeneXJPBRODHZKDRCB-CSKARUKUSA-N(3E)-3,7-dimethylocta-1,3,7-triene136.2387.71e-02 g/l4.25-3.25InChI=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=CApple / Mandarin orange (Clementine, Tangerine) / Sweet basilShow Entry
Ocimenol-cis Not AvailablePHUB00007272154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableIJFKZRMIRAVXRK-CLFYSBASSA-N(5Z)-2,6-dimethylocta-5,7-dien-2-ol154.2535.74e-01 g/l3.10-2.43InChI=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-1.19987589802825318.655519208897456GrapeShow Entry
Ocimenol-trans Not AvailablePHUB00007373154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableIJFKZRMIRAVXRK-VQHVLOKHSA-N(5E)-2,6-dimethylocta-5,7-dien-2-ol154.2535.74e-01 g/l3.10-2.43InChI=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-1.19987589802825318.655519208897456GrapeShow Entry
Oleuropein Not AvailablePHUB00007474540.18429109C25H32O13PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot 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-(mRFWGABANNQMHMZ-AGKURNLASA-N32619-42-4methyl (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-carboxylate540.5187.33e-01 g/l0.63-2.87InChI=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/s1COC(=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=C1-2.98108490522882359.284203782971378Olive, black / Olive, greenShow Entry
Perillyl alcohol p-mentha-1,8-dien-7-olPHUB00007575152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableNDTYTMIUWGWIMO-UHFFFAOYSA-N[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol152.2371.90e+00 g/l2.50-1.90InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3CC(=C)C1CCC(CO)=CC1-1.98673624285211416.85657008950134LimoneneShow Entry
Perillyl aldehyde Not AvailablePHUB00007676150.104465071C10H14OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePerillaldehydeRUMOYJJNUMEFDD-UHFFFAOYSA-N4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde150.2215.81e-01 g/l2.97-2.41InChI=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-4.326978487493531Mandarin orange (Clementine, Tangerine)Perillyl aldehyde metabolite 1 / Perillyl aldehyde metabolite 2 / Perillyl aldehyde metabolite 4 / Isopropylbenzoic acid (p-) / Perillic acidShow Entry
Phellandrene-alpha Not AvailablePHUB00007777136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Availablep-Mentha-1,5-dieneOGLDWXZKYODSOB-UHFFFAOYSA-N2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene136.2381.33e-01 g/l4.29-3.01InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3CC(C)C1CC=C(C)C=C1Dill / Peppermint / Sweet bayShow Entry
Phellandrene-beta Not AvailablePHUB00007878136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Availablep-Mentha-1(7),2-dieneLFJQCDVYDGGFCH-UHFFFAOYSA-N3-methylidene-6-(propan-2-yl)cyclohex-1-ene136.2383.44e-02 g/l3.98-3.60InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3CC(C)C1CCC(=C)C=C1Cheese / ParsleyShow Entry
Pinene-alpha Not AvailablePHUB00007979136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Available2-Pinene; PineneGRWFGVWFFZKLTI-UHFFFAOYSA-N2,6,6-trimethylbicyclo[3.1.1]hept-2-ene136.2381.58e-01 g/l3.66-2.94InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3CC1=CCC2CC1C2(C)CMandarin orange (Clementine, Tangerine) / Nutmeg / Orange juice / Pepper / Peppermint / Star anise / Sweet bayVerbenol (trans-) / Myrtenol / Myrtenic acidShow Entry
Pinene-beta Not AvailablePHUB00008080136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNopineneWTARULDDTDQWMU-UHFFFAOYSA-N6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane136.2386.37e-02 g/l3.94-3.33InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3CC1(C)C2CC1C(=C)CC2Common sage / Cumin / Fennel / Ginger / Mandarin orange (Clementine, Tangerine) / Nutmeg / Pepper / Peppermint / Rosemary / Sweet bayShow Entry
Rose oxide (cis) Not AvailablePHUB00008181154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCZCBTSFUTPZVKJ-NXEZZACHSA-N(2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane154.2533.74e-01 g/l3.30-2.62InChI=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/s1C[C@@H]1CCO[C@@H](C1)C=C(C)C-4.172092453567934Grape / Grape wine / LicheeShow Entry
Rose oxide (trans) Not AvailablePHUB00008282154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCZCBTSFUTPZVKJ-ZJUUUORDSA-N(2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane154.2533.74e-01 g/l3.30-2.62InChI=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/s1C[C@@H]1CCO[C@H](C1)C=C(C)C-4.172092453567934Grape / Grape wineShow Entry
Sabinene Not AvailablePHUB00008383136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNDVASEGYNIMXJL-NXEZZACHSA-N(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane136.2386.40e-02 g/l3.04-3.33InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1CC(C)[C@@]12C[C@@H]1C(=C)CC2Mandarin orange (Clementine, Tangerine) / Nutmeg / Orange juice / PepperShow Entry
Sabinene-hydrate (cis) Not AvailablePHUB00008484154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableKXSDPILWMGFJMM-GUBZILKMSA-N(1R,2S,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol154.2538.10e-01 g/l2.12-2.28InChI=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/s1CC(C)[C@]12C[C@H]1[C@@](C)(O)CC2-0.991833150859283919.131154204711283Sweet marjoramShow Entry
Sabinene-hydrate (trans) Not AvailablePHUB00008585154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableKXSDPILWMGFJMM-AEJSXWLSSA-N(1R,2R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol154.2538.10e-01 g/l2.12-2.28InChI=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/s1CC(C)[C@]12C[C@H]1[C@](C)(O)CC2-0.991833150859283919.131154204711283Sweet marjoramShow Entry
Santolinatriene Not AvailablePHUB00008686136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableZQGDEJAPCUGBRH-UHFFFAOYSA-N3-ethenyl-2,5-dimethylhexa-1,4-diene136.2389.81e-02 g/l3.76-3.14InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3CC(C)=CC(C=C)C(C)=CCheeseShow Entry
Terpinen-4-ol Not AvailablePHUB00008787154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableWRYLYDPHFGVWKC-UHFFFAOYSA-N4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol154.2532.50e+00 g/l2.81-1.79InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3CC(C)C1(O)CCC(C)=CC1-0.612111341540813719.999288199495165Grape / Grape wine / Mandarin orange (Clementine, Tangerine) / Sweet marjoramShow Entry
Terpinene-alpha Not AvailablePHUB00008888136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableYHQGMYUVUMAZJR-UHFFFAOYSA-N1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene136.2384.98e-01 g/l4.51-2.44InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3CC(C)C1=CC=C(C)CC1Mandarin orange (Clementine, Tangerine)Show Entry
Terpinene-gamma Not AvailablePHUB00008989136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableYKFLAYDHMOASIY-UHFFFAOYSA-N1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene136.2385.35e-01 g/l4.36-2.41InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3CC(C)C1=CCC(C)=CC1Cumin / Grape / Mandarin orange (Clementine, Tangerine) / Orange juiceShow Entry
Terpineol-alpha Not AvailablePHUB00009090154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableWUOACPNHFRMFPN-VIFPVBQESA-N2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol154.2531.56e+00 g/l3.17-2.00InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1CC1=CC[C@@H](CC1)C(C)(C)O-0.873248427149652719.402266970394027Grape / Grape wine / Mandarin orange (Clementine, Tangerine) / Orange juice / PeachShow Entry
Terpineol-gamma Not AvailablePHUB00009191154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNNRLDGQZIVUQTE-UHFFFAOYSA-N1-methyl-4-(propan-2-ylidene)cyclohexan-1-ol154.2533.68e+00 g/l2.68-1.62InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3CC(C)=C1CCC(C)(O)CC1-1.03355722868981919.03576308027019CheeseShow Entry
Terpinolene Not AvailablePHUB00009292136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableMOYAFQVGZZPNRA-UHFFFAOYSA-N1-methyl-4-(propan-2-ylidene)cyclohex-1-ene136.2381.38e+00 g/l3.82-1.99InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3CC(C)=C1CCC(C)=CC1Mandarin orange (Clementine, Tangerine)Show Entry
Thujan-3-ol Not AvailablePHUB00009393154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Available(+)-ThujolIKXCCPWTSIENLL-UHFFFAOYSA-N2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-1-ol154.2538.48e-01 g/l2.21-2.26InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3CC(C)C12CC1(O)C(C)CC2-0.735381559579527819.71746328399742CheeseShow Entry
Thujene-alpha Not AvailablePHUB00009494136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableKQAZVFVOEIRWHN-NXEZZACHSA-N(1R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene136.2381.63e-01 g/l4.07-2.92InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1CC(C)[C@@]12C[C@@H]1C(C)=CC2Common thyme / Mandarin orange (Clementine, Tangerine)Show Entry
Thujone Not AvailablePHUB00009595152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableThujan-3-oneUSMNOWBWPHYOEA-UHFFFAOYSA-N4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one152.2374.38e-01 g/l1.74-2.54InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3CC(C)C12CC1C(C)C(=O)C2-7.422104234360748Common sageShow Entry
Thymol Not AvailablePHUB00009696150.104465071C10H14OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Available3-p-cymenol; TimolMGSRCZKZVOBKFT-UHFFFAOYSA-N5-methyl-2-(propan-2-yl)phenol150.2216.43e-01 g/l3.16-2.37InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3CC(C)C1=C(O)C=C(C)C=C1-5.23134464828141410.592932954134925Common 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 acidShow Entry
Tricyclene Not AvailablePHUB00009797136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableRRBYUSWBLVXTQN-UHFFFAOYSA-N1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane136.2381.08e-02 g/l3.43-4.10InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3CC12C3CC(CC13)C2(C)CCheeseShow Entry
Vitispirane Not AvailablePHUB00009898192.151415264C13H20OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableDUPDJVDPPBFBPL-UHFFFAOYSA-N2,10,10-trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene192.3022.14e-02 g/l4.25-3.95InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3CC1CCC2(O1)C(=C)C=CCC2(C)C-4.221549307460428Grape / Grape wineShow Entry
Absinthin Not AvailablePHUB00009999496.282489008C30H40O6TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableAbsynthinPZHWYURJZAPXAN-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-dione496.6441.44e-02 g/l3.38-4.54InChI=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/s1C[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-2.913910112454150414.41873708920738Absinthe / VermouthShow Entry
Achillin Not AvailablePHUB000100100246.12559444C15H18O3TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableSantolinBJPSSVHNEGMBDQ-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-dione246.3063.93e-01 g/l2.18-2.80InChI=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/s1C[C@@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(C)=CC3=O-5.14473614076284116.229932125216923Chamomile teaShow Entry
African-2(6)-ene Not AvailablePHUB000101101204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableOAETXESJELUDBP-UHFFFAOYSA-N3,3,5,7b-tetramethyl-1H,1aH,2H,3H,4H,5H,6H,7H,7bH-cyclopropa[e]azulene204.3571.26e-02 g/l5.45-4.21InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h10-11H,5-9H2,1-4H3CC1CCC2=C1CC(C)(C)CC1CC21CCheeseShow Entry
Aromadandrene Not AvailablePHUB000102102204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot Available1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene; Aromadendrene ((+)-)ITYNGVSTWVVPIC-UHFFFAOYSA-N1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulene204.3572.37e-03 g/l3.70-4.94InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3CC1CCC2C1C1C(CCC2=C)C1(C)CCheeseShow Entry
Bisabolen-beta Not AvailablePHUB000103103204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot Available1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-eneXZRVRYFILCSYSP-UHFFFAOYSA-N1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene204.3578.41e-03 g/l6.01-4.39InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3CC(C)=CCCC(=C)C1CCC(C)=CC1GingerShow Entry
Bourbonene-beta Not AvailablePHUB000104104204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot Available(1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[5.3.0.0^{2,6}]decaneYIRAHEODBQONHI-ZQNQSHIBSA-N(1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[5.3.0.0^{2,6}]decane204.3572.41e-03 g/l3.47-4.93InChI=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)CGrapeShow Entry
Cadinene-beta Not AvailablePHUB000105105204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableUSDOQCCMRDNVAH-KKUMJFAQSA-N(1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene204.3571.05e-02 g/l5.29-4.29InChI=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)CGrapeShow Entry
Cadinene-delta Not AvailablePHUB000106106204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableFUCYIEXQVQJBKY-ZFWWWQNUSA-N(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene204.3574.15e-02 g/l4.92-3.69InChI=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)CMandarin orange (Clementine, Tangerine)Show Entry
Cadinene-gamma Not AvailablePHUB000107107204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableWRHGORWNJGOVQY-RBSFLKMASA-N(1R,4aS,8aS)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene204.3575.94e-03 g/l4.48-4.54InChI=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)CCheeseShow Entry
Cadinol Not AvailablePHUB000108108222.198365457C15H26OTerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableLHYHMMRYTDARSZ-UHFFFAOYSA-N1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol222.3725.57e-02 g/l3.52-3.60InChI=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,5-8H2,1-4H3CC(C)C1CCC(C)(O)C2CCC(C)=CC12-0.5880059181230378GrapeShow Entry
Calamenene Not AvailablePHUB000109109202.172150708C15H22TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePGTJIOWQJWHTJJ-STQMWFEESA-N(1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene202.3411.57e-04 g/l5.60-6.11InChI=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/s1CC(C)[C@@H]1CC[C@H](C)C2=CC=C(C)C=C12GrapeShow Entry
Capsidiol Not AvailablePHUB000110110236.177630013C15H24O2TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot 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-diol1beBXXSHQYDJWZXPB-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-diol236.3558.47e-01 g/l2.70-2.45InChI=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/s1C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C-2.87026929605121414.349248791835814Bell pepper (Capsicum annuum, mild varieties)Show Entry
Caryophyllen-beta Not AvailablePHUB000111111204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCaryophyllen; Caryophyllen (trans-)NPNUFJAVOOONJE-GFUGXAQUSA-N(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene204.3573.01e-03 g/l5.35-4.83InChI=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=CGrape / Mandarin orange (Clementine, Tangerine) / Pepper14-Hydroxycaryophyllene-5,6-oxide / Caryophyllene-5,6-oxide-2,12-glycolShow Entry
Cedrene-beta Not AvailablePHUB000112112204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableDYLPEFGBWGEFBB-DPORPMIOSA-N(2R,5S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0^{1,5}]undecane204.3571.31e-03 g/l4.50-5.19InChI=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)CCheeseShow Entry
Copaene-alpha Not AvailablePHUB000113113204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableVLXDPFLIRFYIME-XIQJJJERSA-N(1S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene204.3571.81e-03 g/l3.75-5.05InChI=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)CGrape / Mandarin orange (Clementine, Tangerine)Show Entry
Cubebene-alpha Not AvailablePHUB000114114204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableXUEHVOLRMXNRKQ-ANLGBYQQSA-N(1R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0^{1,5}]dec-3-ene204.3571.84e-03 g/l3.88-5.05InChI=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/s1CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(C)C2C13CheeseShow Entry
Curcumene-alpha Not AvailablePHUB000115115202.172150708C15H22TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableVMYXUZSZMNBRCN-UHFFFAOYSA-N1-methyl-4-(6-methylhept-5-en-2-yl)benzene202.3419.91e-04 g/l6.15-5.31InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3CC(CCC=C(C)C)C1=CC=C(C)C=C1GingerShow Entry
Deoxylactucin (8-) Not AvailablePHUB000116116260.104858995C15H16O4TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNIYXMGSLECQTQT-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-dione260.2891.05e+00 g/l0.99-2.39InChI=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/s1CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(CO)=CC2=O-2.760563039041154614.95496675496315Chicory / Lettuce8-Deoxylactucin glucuronide / 8-Deoxylactucin 15-sulfate / Deoxylactucin (8-)Show Entry
Elemene-gamma Not AvailablePHUB000117117204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableBQSLMQNYHVFRDT-LSDHHAIUSA-N(1S,2S)-1-ethenyl-1-methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane204.3579.10e-03 g/l5.09-4.35InChI=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/s1CC(C)=C1CC[C@@](C)(C=C)[C@@H](C1)C(C)=CCheeseShow Entry
Farnesal Not AvailablePHUB000118118220.182715393C15H24ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableYHRUHBBTQZKMEX-UHFFFAOYSA-N3,7,11-trimethyldodeca-2,6,10-trienal220.3563.29e-02 g/l5.56-3.83InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3CC(C)=CCCC(C)=CCCC(C)=CC=O-4.056097311875405FarnesolShow Entry
Farnesene-alpha Not AvailablePHUB000119119204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCXENHBSYCFFKJS-UHFFFAOYSA-N3,7,11-trimethyldodeca-1,3,6,10-tetraene204.3575.19e-03 g/l5.70-4.60InChI=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)CApple / Grape / PearShow Entry
Farnesene-beta Not AvailablePHUB000120120204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableJSNRRGGBADWTMC-UHFFFAOYSA-N7,11-dimethyl-3-methylidenedodeca-1,6,10-triene204.3573.38e-03 g/l5.70-4.78InChI=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)CApple / Grape / Mandarin orange (Clementine, Tangerine)Show Entry
Farnesol Not AvailablePHUB000121121222.198365457C15H26OTerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot Available3,7,11-trimethyldodeca-2,6,10-trien-1-olCRDAMVZIKSXKFV-UHFFFAOYSA-N3,7,11-trimethyldodeca-2,6,10-trien-1-ol222.3725.87e-02 g/l4.84-3.58InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3CC(C)=CCCC(C)=CCCC(C)=CCO-2.217047406729452816.33002421872553Apple3,7-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 acidsShow Entry
Germacrene B Not AvailablePHUB000122122204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableGAIBLDCXCZKKJE-YZJXYJLZSA-N(1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene204.3572.16e-03 g/l5.64-4.98InChI=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\1GrapeShow Entry
Guaiene Not AvailablePHUB000123123204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableADIDQIZBYUABQK-RWMBFGLXSA-N(1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene204.3572.34e-02 g/l5.80-3.94InChI=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/s1C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=CGrapeShow Entry
Gurjunene-alpha Not AvailablePHUB000124124204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableSPCXZDDGSGTVAW-XIDUGBJDSA-N(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,4aH,5H,6H,7bH-cyclopropa[e]azulene204.3571.23e-02 g/l4.45-4.22InChI=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/s1C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)CCheeseShow Entry
Gurjunene-beta Not AvailablePHUB000125125204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableIRCZVRWQUNZGSH-DKTYCGPESA-N(1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-decahydro-1H-cyclopropa[e]azulene204.3572.40e-03 g/l3.75-4.93InChI=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/s1C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]1CCC3=C)C2(C)CCheeseShow Entry
Gurjunene-gamma Not AvailablePHUB000126126204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableDUYRYUZIBGFLDD-ZXCYLUJYSA-N(3aR,4R,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene204.3575.51e-03 g/l5.73-4.57InChI=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/s1CC1CC[C@@H]2[C@H](C)CC[C@H](C=C12)C(C)=CCheeseShow Entry
Heliangin Not AvailablePHUB000127127362.172938557C20H26O6TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableHeliangineDZTWAOVNNLDWNH-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-enoate362.4222.96e-01 g/l1.45-3.09InChI=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/s1C\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]12-3.00682545278296314.524400735759391Jerusalem artichoke / Spinach / SunflowerShow Entry
Himachalen-alpha Not AvailablePHUB000128128204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableZJSIKVDEOWWVEH-UHFFFAOYSA-N3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene204.3572.62e-03 g/l5.13-4.89InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3CC1=CC2C(CC1)C(=C)CCCC2(C)CAppleShow Entry
Himachalen-gamma Not AvailablePHUB000129129204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePUWNTRHCKNHSAT-UHFFFAOYSA-N3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene204.3578.46e-03 g/l5.57-4.38InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3CC1=CC2C(CC1)C(C)=CCCC2(C)CCheeseShow Entry
Humulene-alpha Not AvailablePHUB000130130204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCaryophyllene-alpha; Didymocarpene; HumuleneFAMPSKZZVDUYOS-HRGUGZIWSA-N204.3571.08e-02 g/l6.07-4.28InChI=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\CC1GrapeShow Entry
Ipomoeamarone Not AvailablePHUB000131131250.156894568C15H22O3TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableWOFDWNOSFDVCDF-UHFFFAOYSA-N1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one250.3384.08e-02 g/l3.39-3.79InChI=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,4,6,8-9H2,1-3H3CC(C)CC(=O)CC1(C)CCC(O1)C1=COC=C1-2.868678686284605Sweet potatoShow Entry
Isocaryophyllene Not AvailablePHUB000132132204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCaryophyllene-gammaNPNUFJAVOOONJE-FLFDDASRSA-N(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene204.3573.01e-03 g/l5.35-4.83InChI=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=CClovesShow Entry
Lactucin Not AvailablePHUB000133133276.099773615C15H16O5TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableVJQAFLAZRVKAKM-UHFFFAOYSA-N4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione276.2886.84e+00 g/l-0.28-1.61InChI=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,2-3,5H2,1H3CC1=C2C(C3OC(=O)C(=C)C3C(O)C1)C(CO)=CC2=O-2.76056415218155514.501448515250594Chicory / LettuceLactucin sulfate / Lactucin glucuronide / LactucinShow Entry
Lactupicrin Not AvailablePHUB000134134410.136553048C23H22O7TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableIntibinUMVSOHBRAQTGQI-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)acetate410.4228.77e-02 g/l1.99-3.67InChI=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/s1CC1=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-2.76056415721739.496422100642308Chicory / LettuceShow Entry
Longifolene Not AvailablePHUB000135135204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableJunipene; KiromatsuenePDSNLYSELAIEBU-UHFFFAOYSA-N3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.0^{2,9}]undecane204.3571.26e-03 g/l4.65-5.21InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3CC12CCCC(C)(C)C3C(CCC13)C2=CCheese14-hydroxyisolongifoldaldehydeShow Entry
Lubimin Not AvailablePHUB000136136236.177630013C15H24O2TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCEVNHRPKRNTGKO-ZSAUSMIDSA-N(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde236.3551.15e-01 g/l2.38-3.31InChI=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/s1C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C-2.69982952632588715.224898869195531Damaged potatoShow Entry
Matricin Not AvailablePHUB000137137306.146723808C17H22O5TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableProazuleneSYTRJRUSWMMZLV-UHFFFAOYSA-N29041-35-89-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate306.3588.96e-01 g/l1.84-2.53InChI=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,7H2,1-4H3CC1C2C(OC1=O)C1C(C=CC1(C)O)=C(C)CC2OC(C)=O-3.13339228568315914.235042785360863Chamomile tea / Roman camomileShow Entry
Muurolene-alpha Not AvailablePHUB000138138204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableQMAYBMKBYCGXDH-UHFFFAOYSA-N4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene204.3571.03e-02 g/l5.00-4.30InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3CC(C)C1CC=C(C)C2CCC(C)=CC12GrapeShow Entry
Muurolene-gamma Not AvailablePHUB000139139204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableWRHGORWNJGOVQY-UHFFFAOYSA-N7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene204.3575.94e-03 g/l4.48-4.54InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3CC(C)C1CCC(=C)C2CCC(C)=CC12CheeseShow Entry
Nobilin Not AvailablePHUB000140140346.178023937C20H26O5TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableQFINJHBXXJQKPB-QLDBJWRKSA-N9-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-enoate346.4239.95e-02 g/l2.15-3.54InChI=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)C12-2.993535473053668714.554784191941438Chamomile tea / Roman camomileShow Entry
Nootkatone Not AvailablePHUB000141141218.167065328C15H22OTerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableWTOYNNBCKUYIKC-JMSVASOKSA-N(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one218.342.88e-02 g/l3.89-3.88InChI=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/s1C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C-4.82572959198379818.412459882920057GrapefruitNootkatone-13,14-diolShow Entry
Patchoulen-beta Not AvailablePHUB000142142190.172150708C14H22TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableZPKGZYDIXRIBAI-UHFFFAOYSA-N5,11,11-trimethyltricyclo[6.2.1.0^{2,6}]undec-2(6)-ene190.333.06e-02 g/l4.84-3.79InChI=1S/C14H22/c1-9-4-6-11-12(9)8-10-5-7-13(11)14(10,2)3/h9-10,13H,4-8H2,1-3H3CC1CCC2=C1CC1CCC2C1(C)CCheeseShow Entry
Phytuberin Not AvailablePHUB000143143294.183109317C17H26O4TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableYARAJYKHRCCDLG-XLNGHYISSA-N2-[(1R,5R,8S,11R)-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl]propan-2-yl acetate294.3918.24e-03 g/l3.66-4.55InChI=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-4.11312517597911Damaged potatoShow Entry
Rishitin Not AvailablePHUB000144144222.161979948C14H22O2TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableXSCYYIVXGBKTOC-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-diol222.3281.51e+00 g/l1.91-2.17InChI=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]-3.182527136116196413.693797446447238Damaged potato / TomatoShow Entry
Rotundone Not AvailablePHUB000145145218.167065328C15H22OTerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNUWMTBMCSQWPDG-UHFFFAOYSA-N3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulen-1-one218.341.11e-01 g/l4.04-3.29InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3CC1CC(=O)C2=C1CC(CCC2C)C(C)=C-4.970019100795242Grape wine / PepperShow Entry
Selinene-beta Not AvailablePHUB000146146204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableYOVSPTNQHMDJAG-QLFBSQMISA-N(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene204.3573.28e-03 g/l5.26-4.79InChI=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)=CGrapeShow Entry
Sesquiphellandrene Not AvailablePHUB000147147204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePHWISBHSBNDZDX-UHFFFAOYSA-N3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohex-1-ene204.3572.03e-03 g/l5.71-5.00InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3CC(CCC=C(C)C)C1CCC(=C)C=C1GingerShow Entry
Sinensal-alpha Not AvailablePHUB000148148218.167065328C15H22OTerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePFSTYGCNVAVZBK-JQGMZEBDSA-N(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal218.341.62e-02 g/l5.06-4.13InChI=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-4.173218683361245Sweet orangeShow Entry
Sinensal-beta Not AvailablePHUB000149149218.167065328C15H22OTerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNOPLRNXKHZRXHT-YFVJMOTDSA-N(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal218.346.92e-03 g/l4.81-4.50InChI=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-4.173217367722673Sweet orangeShow Entry
Theaspirane Not AvailablePHUB000150150194.167065328C13H22OTerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableGYUZHTWCNKINPY-YPMHNXCESA-N(2R,5R)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene194.3183.19e-02 g/l4.29-3.79InChI=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/s1C[C@@H]1CC[C@]2(O1)C(C)=CCCC2(C)C-4.219229363935523GrapeShow Entry
Trans-Muurola-4(14),5-diene Not AvailablePHUB000151151204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableRNDFUOKDULDZPR-AMIUJLCOSA-N(1S,4R)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene204.3575.45e-03 g/l5.48-4.57InChI=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/s1CC(C)[C@@H]1CC[C@@H](C)C2CCC(=C)C=C12CheeseShow Entry
Valencene Not AvailablePHUB000152152204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableQEBNYNLSCGVZOH-NFAWXSAZSA-N(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene204.3572.87e-03 g/l5.86-4.85InChI=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/s1C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=COrange juiceShow Entry
Ylangene Not AvailablePHUB000153153204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot Available8-isocopaeneVLXDPFLIRFYIME-MWHZVNNOSA-N(1S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene204.3571.81e-03 g/l3.75-5.05InChI=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/s1CC(C)C1CC[C@@]2(C)C3CC=C(C)C2C13GrapeShow Entry
Zingiberene Not AvailablePHUB000154154204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableKKOXKGNSUHTUBV-LSDHHAIUSA-N(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene204.3576.31e-03 g/l5.77-4.51InChI=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)CGingerShow Entry
2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid Not AvailablePHUB000155155602.397124839C39H54O5TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot AvailableQYNZDAXHBDWWFS-UDUPULDKSA-N11-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 acid602.8562.18e-04 g/l7.65-6.44InChI=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-3.17482208968939934.74425919240689AppleShow Entry
Alphitolic acid Not AvailablePHUB000156156470.339609961C30H46O4TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot Available(1R,3aS,5aS,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7YVFUWFRLVWFNLF-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 acid470.6944.27e-03 g/l5.67-5.04InChI=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-3.1598164618201334.718131465363965JujubeShow Entry
Alphitolic acid (3-O-p-coumaroyl-) Not AvailablePHUB000157157618.392039459C39H54O6TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot AvailableAQHKWALTXQHZKK-XNTDXEJSSA-N10-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 acid618.8555.24e-04 g/l6.29-6.07InChI=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-3.1748153004714484.748302728362151JujubeShow Entry
Avenacin A-1 Not AvailablePHUB0001591591093.545758697C55H83NO21TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableSYXUBXTYGFJFEH-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)benzoate1094.2553.14e-01 g/l1.30-3.54InChI=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/s1CNC1=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=O2.13169996597375711.87477210832018OatShow Entry
Avenacin B-2 Not AvailablePHUB0001601601048.524294976C54H80O20TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableRTMPAEPNXWUCGZ-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 benzoate1049.2141.13e-01 g/l1.75-3.97InChI=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/s1CC1(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-2.981083576687338711.873923173185984OatShow Entry
Azukisaponin III Not AvailablePHUB000161161810.440171425C42H66O15TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableFXYSHYMHTAACSV-UHFFFAOYSA-N6-{[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 acid810.9759.20e-02 g/l2.24-3.95InChI=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-3.6483775957536783.340259240783751Azuki beanShow Entry
Barringtogenol C Not AvailablePHUB000162162490.36582471C30H50O5TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableJegosapogenol; Theasapogenol BAYDKOFQQBHRXEW-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-tetrol490.7253.16e-02 g/l3.77-4.19InChI=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/s1CC1(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-0.835121878271617413.316977398747767TeaShow Entry
Betulinic acid Not AvailablePHUB000163163456.360345406C30H48O3TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot 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 acidQGJZLNKBHJESQX-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 acid456.7112.04e-04 g/l5.34-6.35InChI=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/s1CC(=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-0.83512296844820644.748313577998887Common oregano / JujubeShow Entry
Betulonic acid Not AvailablePHUB000164164454.344695341C30H46O3TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot Available(1R,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7aSLJTWDNVZKIDAU-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 acid454.6951.39e-04 g/l5.81-6.51InChI=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)CC2-7.4708849644829334.748312444687208JujubeShow Entry
Colubrinic acid Not AvailablePHUB000165165470.339609961C30H46O4TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot AvailableZizyberanalic acidSLWJVQQNDGLXTK-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 acid470.6945.96e-04 g/l5.08-5.90InChI=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-3.10185480350787974.682465638975039JujubeShow Entry
Erythrodiol Not AvailablePHUB000166166442.38108085C30H50O2TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot AvailablePSZDOEIIIJFCFE-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-ol442.7283.81e-04 g/l6.75-6.07InChI=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-0.640888438899832418.92077743176088Olive oilShow Entry
Ginsenoside Re Not AvailablePHUB000167167946.5501158C48H82O18TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailablePWAOOJDMFUQOKB-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-triol947.1668.12e-01 g/l0.60-3.07InChI=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/s1C[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-3.61218262943955411.8523276816068Ginsenoside Rg1 / Ginsenoside Rh1 / Ginsenoside Rg2 / Ginsenoside F1 / ProtopanaxatriolShow Entry
Ginsenoside Rf Not AvailablePHUB000168168800.492206998C42H72O14TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableUZIOUZHBUYLDHW-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-triol801.0244.20e-01 g/l1.13-3.28InChI=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/s1CC(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-2.927526139997371312.088800853764246GinsengShow Entry
Ginsenoside Rg1 Not AvailablePHUB000169169800.492206998C42H72O14Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot AvailableYURJSTAIMNSZAE-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-triol801.0243.04e-01 g/l1.00-3.42InChI=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/s1CC(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-2.981083542803001611.909332023511933Ginsenoside ReShow Entry
Glycyrrhetinic acid   Not AvailablePHUB000170170470.339609961C30H46O4TerpenoidsTriterpenoidsSaponinsTerpenoid metabolitesTriterpenoid metabolitesSaponins (parent, host and microbial metabolites)18β-glycyrrhetinic acid; Glycyrrhetic acid; Glycyrrhetic acid (alpha-); GlycyrrhetinMPDGHEJMBKOTSU-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 acid470.6941.72e-03 g/l5.45-5.44InChI=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/s1CC1(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-0.83510693213043864.44433188134718LiquoriceGlycyrrhetinic acidShow Entry
Glycyrrhizin   Not AvailablePHUB000171171822.403785916C42H62O16TerpenoidsTriterpenoidsSaponinsTerpenoid metabolitesTriterpenoid metabolitesSaponins (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 acid822.9425.45e-02 g/l2.78-4.18InChI=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-3.73198084635937952.961005004154196LiquoriceGlycyrrhetinic 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 / GlycyrrhizinShow Entry
Limonin   Not AvailablePHUB000172172470.194067926C26H30O8TerpenoidsTriterpenoidsLimonoidsTerpenoid metabolitesTriterpenoid metabolitesLimonoids (parent, host and microbial metabolites)Citrolimonin; Dictamnolactone; Evodin; ObaculactoneKBDSLGBFQAGHBE-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-trione470.5187.99e-02 g/l3.47-3.77InChI=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/s1CC1(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=C1-2.852557216588237619.475883044026496Grapefruit / Sour orange / Sweet orangeShow Entry
lupeol Not AvailablePHUB000174174426.38616623C30H50OTerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot AvailableMQYXUWHLBZFQQO-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-ol426.7291.95e-04 g/l5.97-6.34InChI=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/s1CC(=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)C12-0.83512183513626519.48943339017772PeanutShow Entry
Maslinic acid   Not AvailablePHUB000175175472.355260026C30H48O4TerpenoidsTriterpenoidsMiscellaneous triterpenoidsTerpenoid metabolitesMiscellaneous terpenoid metabolitesMiscelleanous triterpenoid metabolitesMDZKJHQSJHYOHJ-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 acid472.714.04e-03 g/l6.06-5.07InChI=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-3.15981646182011974.744259192011683Apple / Olive oilMaslinic acidShow Entry
maslinic acid (3-O-p-Coumaroyl-) Not AvailablePHUB000176176618.392039459C39H54O6TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot AvailableKWLOAKAXMOYBRK-GDNBJRDFSA-N11-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 acid618.8555.24e-04 g/l7.15-6.07InChI=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-3.17482208968939934.744249566514599JujubeShow Entry
Medicagenic acid Not AvailablePHUB000178178502.329439201C30H46O6TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableIDGXIXSKISLYAC-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 acid502.6926.10e-03 g/l4.15-4.92InChI=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/s1CC1(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-3.16940084496013034.282658569011439AlfalfaShow Entry
Nomilin Not AvailablePHUB000179179514.220282675C28H34O9TerpenoidsTriterpenoidsLimonoidsNot AvailableNot AvailableNot AvailableKPDOJFFZKAUIOE-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 acetate514.5714.49e-02 g/l3.59-4.06InChI=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/s1CC(=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-2.87274028387159419.594972602551888Sour orangeShow Entry
Obacunone Not AvailablePHUB000180180454.199153306C26H30O7TerpenoidsTriterpenoidsLimonoidsNot AvailableNot AvailableNot AvailableCasimirolideMAYJEFRPIKEYBL-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-trione454.5192.37e-02 g/l3.76-4.28InChI=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/s1C[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=C1-2.872749062459090619.63172958869265Sour orangeShow Entry
Oleanolic acid   Not AvailablePHUB000181181456.360345406C30H48O3TerpenoidsTriterpenoidsMiscellaneous triterpenoidsTerpenoid metabolitesTriterpenoid metabolitesMiscelleanous triterpenoid metabolitesMIJYXULNPSFWEK-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 acid456.7118.17e-04 g/l7.09-5.75InChI=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-0.8351230222100914.744260336518661Common oregano / Jujube / Olive oil / White sage (Salvia apiana)Oleanolic acid (Hydroxyl-) / Oleanolic acid (Dihydroxyl-) / Oleanolic acidShow Entry
Oleanolic acid 3-O-glucuronide Not AvailablePHUB000182182632.392433383C36H56O9TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableIUCHKMAZAWJNBJ-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 acid632.8356.84e-03 g/l4.66-4.97InChI=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-3.6864994956987543.5644236469576653Common beetrootShow Entry
Oleanonic acid Not AvailablePHUB000183183454.344695341C30H46O3TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot AvailableFMIMFCRXYXVFTA-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 acid454.6955.32e-04 g/l7.15-5.93InChI=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/s1CC1(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-7.4708850131332954.744259192580447JujubeShow Entry
Phaseoloside D Not AvailablePHUB0001841841380.656156569C65H104O31TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableCVMFAOXHGIFMQV-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 acid1381.5161.88e+00 g/l0.39-2.87InChI=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/s1C[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-3.68551923044810843.3483467634822572Common beanShow Entry
Soyasapogenol B Not AvailablePHUB0001851851268.603727071C59H96O29TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableXFXHYKZIZSNVSQ-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 acid1269.3884.19e+00 g/l-0.66-2.48InChI=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-3.68551332115780243.317895771888535Soy beanShow Entry
Soyasaponin A1 Not AvailablePHUB0001861861268.603727071C59H96O29TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableXFXHYKZIZSNVSQ-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 acid1269.3884.19e+00 g/l-0.66-2.48InChI=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-3.68551332115780243.317895771888535Soy beanShow Entry
Soyasaponin I Not AvailablePHUB000187187942.518815672C48H78O18TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailablePTDAHAWQAGSZDD-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 acid943.1342.25e-01 g/l2.17-3.62InChI=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-3.64867443089278743.317895772495015Chickpea / Common bean / Lentils / Soy beanShow Entry
Spinasaponin A Not AvailablePHUB000188188794.445256805C42H66O14TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableBQPYEFAVIPEQIK-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 acid794.9765.82e-02 g/l3.24-4.14InChI=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/s1CC1(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-3.6483775752843553.4188561271238287SpinachShow Entry
Theasaponin Not AvailablePHUB0001891891232.582597702C59H92O27TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableBWPGKXYWPBQBPV-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 acid1233.3581.49e+00 g/l0.77-2.92InChI=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-3.6726879792788533.301992370076992TeaShow Entry
Ursolic acid Not AvailablePHUB000190190456.360345406C30H48O3TerpenoidsTriterpenoidsUrsanesNot AvailableNot AvailableNot AvailableMalol; Malolic acid; Micromerol; Prunol; UrsonWCGUUGGRBIKTOS-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 acid456.7115.90e-04 g/l6.35-5.89InChI=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-0.83512302256249894.744126566233528American 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 AvailablePHUB000191191472.355260026C30H48O4TerpenoidsTriterpenoidsUrsanesNot AvailableNot AvailableNot AvailableCorosolic acid; GlucosolHFGSQOYIOKBQOW-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 acid472.714.57e-03 g/l5.49-5.01InChI=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/s1C[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-3.15981646182012684.744125421374318AppleShow Entry
Ursolic acid (cis-3-O-hydroxycinnamoyl-) Not AvailablePHUB000192192602.397124839C39H54O5TerpenoidsTriterpenoidsUrsanesNot AvailableNot AvailableNot AvailableZOXDAGKKDOEJBW-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 acid602.8561.47e-04 g/l7.92-6.61InChI=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/s1C[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-5.9547318749588794.744115799385438American cranberryShow Entry
Ursolic acid (trans-3-O-hydroxycinnamoyl-) Not AvailablePHUB000193193602.397124839C39H54O5TerpenoidsTriterpenoidsUrsanesNot AvailableNot AvailableNot AvailableZOXDAGKKDOEJBW-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 acid602.8561.47e-04 g/l7.92-6.61InChI=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/s1C[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-5.9547318749588794.744115799385438American cranberryShow Entry
Uvaol Not AvailablePHUB000194194442.38108085C30H50O2TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot AvailableXUARCIYIVXVTAE-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-ol442.7282.72e-04 g/l6.13-6.21InChI=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/s1C[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-0.635705229019881618.953297110466607Common oregano / Olive oil / White sage (Salvia apiana)Show Entry
Yamogenin Not AvailablePHUB000195195414.313395212C27H42O3TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableWQLVFSAGQJTQCK-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'-ol414.635.52e-04 g/l4.15-5.88InChI=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/s1C[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)CO1-1.396277189193911218.204289505503816AsparagusShow Entry
Zizyberenalic acid Not AvailablePHUB000196196452.329045277C30H44O3TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot AvailableGUPQNHIGLNUBOG-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 acid452.6792.56e-04 g/l6.21-6.25InChI=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/s1CC(=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-4.7580726292985454.69638139322645JujubeShow Entry
Phytol Not AvailablePHUB000197197296.307915908C20H40OTerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableBOTWFXYSPFMFNR-PYDDKJGSSA-N(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol296.5391.10e-04 g/l7.89-6.43InChI=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/s1CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO-2.21704468058471816.330030451338093Asparagus / Broad bean / Lettuce / Olive oil / Rapeseed oil / TeaPhytanic 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 acidShow Entry
16-H1-phytoprostane Not AvailablePHUB000198198326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableTZQUATAURWLGJI-ZHACJKMWSA-N8-{6-[(1E)-3-hydroxypent-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}octanoic acid326.4337.39e-02 g/l3.41-3.65InChI=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-1.7415332174924164.721786848546526Show Entry
16-D1-phytoprostane Not AvailablePHUB000199199326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableMUKVIZSNYWHGCM-ZHACJKMWSA-N8-{5-hydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]-3-oxocyclopentyl}octanoic acid326.4333.64e-01 g/l2.34-2.95InChI=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-1.7105002808755824.721786859569521Show Entry
16-E1-phytoprostane Not AvailablePHUB000200200326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailablePLXNUXTXNUIUNK-ZHACJKMWSA-N8-{3-hydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl}octanoic acid326.4333.92e-01 g/l2.33-2.92InChI=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-1.74189052142137584.784583694934138Show Entry
16-F1-phytoprostane Not AvailablePHUB000201201328.22497413C18H32O5Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableRQXBHXSBLSHCPO-ZHACJKMWSA-N8-{3,5-dihydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]cyclopentyl}octanoic acid328.4493.46e-01 g/l3.12-2.98InChI=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-1.7418885048695724.721786848355061Beer / linseed oil / Olive oil / Rapeseed oil / soybean oilShow Entry
16-J1-phytoprostane Not AvailablePHUB000202202308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableFWGSZKXOWWJSMJ-VAWYXSNFSA-N8-{5-[(1E)-3-hydroxypent-1-en-1-yl]-4-oxocyclopent-2-en-1-yl}octanoic acid308.4184.71e-02 g/l3.52-3.82InChI=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-1.7103061557698284.78458370473422Show Entry
16-A1-phytoprostane Not AvailablePHUB000203203308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableOXXJZDJLYSMGIQ-ZRDIBKRKSA-N8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}octanoic acid308.4185.39e-02 g/l3.47-3.76InChI=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-1.7102939090868984.784583704739449Show Entry
16-B1-phytoprostane Not AvailablePHUB000204204308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot Available16-L1-phytoprostaneWJSAFQZKYVRPGM-ZRDIBKRKSA-N8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}octanoic acid308.4182.71e-02 g/l3.17-4.06InChI=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)CC1-1.69491431838427194.817523872625719Almond / Macroalgae / Melon / Olive oil / Olive, green / Red wineShow Entry
16-dJ1-phytoprostane Not AvailablePHUB000205205290.188194697C18H26O3Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailablePDNGUFGDDNNXDJ-PMXBIMRSSA-N8-[(5Z)-4-oxo-5-[(2Z)-pent-2-en-1-ylidene]cyclopent-2-en-1-yl]octanoic acid290.4031.25e-02 g/l5.00-4.36InChI=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-4.9445972302242424.847787435177212Show Entry
9-H1-phytoprostane Not AvailablePHUB000206206326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableUDHHBMXSVGWEAZ-ZHACJKMWSA-N(10E)-11-{6-ethyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl}-9-hydroxyundec-10-enoic acid326.4338.20e-02 g/l3.40-3.60InChI=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-1.62604291588771284.676745491166058Show Entry
9-D1-phytoprostane Not AvailablePHUB000207207326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableHPKXZPJOBRJOHF-ZHACJKMWSA-N(10E)-11-(2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid326.4333.53e-01 g/l2.36-2.97InChI=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-1.597397806165584.67674551217404Almond / Olive oil / Red wineShow Entry
9-E1-phytoprostane Not AvailablePHUB000208208326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableGEVZHBGQVSRMPD-ZHACJKMWSA-N(10E)-11-(2-ethyl-5-hydroxy-3-oxocyclopentyl)-9-hydroxyundec-10-enoic acid326.4333.67e-01 g/l2.36-2.95InChI=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-1.62631738623600344.676745490986673Show Entry
9-F1-phytoprostane Not AvailablePHUB000209209328.22497413C18H32O5Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableGKBLNJXQDMHILB-ZHACJKMWSA-N(10E)-11-(2-ethyl-3,5-dihydroxycyclopentyl)-9-hydroxyundec-10-enoic acid328.4493.37e-01 g/l3.14-2.99InChI=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-1.62631516078958454.676745490968174Algae / Almond / Beer / linseed oil / Macroalgae / Melon / Olive oil / Olive, green / Rapeseed oil / Red wine / soybean oilShow Entry
9-J1-phytoprostane Not AvailablePHUB000210210308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableGSIHBOIIJFLKIL-VAWYXSNFSA-N(10E)-11-(2-ethyl-5-oxocyclopent-3-en-1-yl)-9-hydroxyundec-10-enoic acid308.4185.51e-02 g/l3.46-3.75InChI=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-1.5972487621827364.676745512292499Show Entry
9-A1-phytoprostane Not AvailablePHUB000211211308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableMYTDGCAXWORFIK-ZRDIBKRKSA-N(10E)-11-(5-ethyl-4-oxocyclopent-2-en-1-yl)-9-hydroxyundec-10-enoic acid308.4185.42e-02 g/l3.46-3.76InChI=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-1.59723225078776524.6767455123098305Show Entry
9-B1-phytoprostane Not AvailablePHUB000212212308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot Available9-L1-phytoprostaneKXMANOZDITZERP-ZRDIBKRKSA-N(10E)-11-(2-ethyl-3-oxocyclopent-1-en-1-yl)-9-hydroxyundec-10-enoic acid308.4182.93e-02 g/l3.18-4.02InChI=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-1.58727470857354974.676745519899577Show Entry
9-dJ1-phytoprostane Not AvailablePHUB000213213290.188194697C18H26O3Miscellaneous phytochemicalsPhytoprostanesNot AvailableNot AvailableNot AvailableNot AvailableWRLHJNCNGIFTDZ-PUNCNYEPSA-N(9Z)-11-[(1Z)-2-ethyl-5-oxocyclopent-3-en-1-ylidene]undec-9-enoic acid290.4039.71e-03 g/l5.03-4.48InChI=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-4.9413606526726354.988167283954664Show Entry
6''-O-Acetyldaidzin Not AvailablePHUB000214214458.121296908C23H22O10PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available6''-O-acetyl-7,4'-dihydroxyisoflavone 7-O-glucoside; 6''-O-Acetyldaidzein 7-O-glucoside; AcetyldaidzinZMOZJTDOTOZVRT-UHFFFAOYSA-N(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate458.4193.50e-01 g/l1.43-3.12InChI=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,10H2,1H3CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O-3.64910281488580828.962958691399564Soy beanDaidzeinShow Entry
6''-O-Acetylgenistin Not AvailablePHUB000215215474.116211528C23H22O11PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available6''-O-Acetyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside; 6''-O-Acetylgenistein 7-O-glucoside; AcetylgenistinDXWGBJJLEDQBKS-UHFFFAOYSA-N(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate474.4184.79e-01 g/l1.25-3.00InChI=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,9H2,1H3CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O-3.64910281495100947.272996089201232Soy beanGenisteinShow Entry
6''-O-Acetylglycitin Not AvailablePHUB000216216488.131861593C24H24O11PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available6''-O-acetyl-7,4'-dihydroxy-6-methoxyisoflavone 7-O-glucoside; 6''-O-Acetylglycitein 7-O-glucoside; AcetylglycitinDUBPGEJGGVZKDD-UHFFFAOYSA-N(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate488.4453.32e-01 g/l1.41-3.17InChI=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,10H2,1-2H3COC1=C(OC2OC(COC(C)=O)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1-3.64910283513693438.96255761984292Soy beanGlyciteinShow Entry
6''-O-Malonyldaidzin Not AvailablePHUB000217217502.111126148C24H22O12PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available6''-O-Malonyl-7,4'-dihydroxyisoflavone 7-O-glucoside; 6''-O-Malonyldaidzein 7-O-glucoside; MalonyldaidzinMTXMHWSVSZKYBT-UHFFFAOYSA-N3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid502.4283.62e-01 g/l0.80-3.14InChI=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-3.64910302537732933.37960620279767Soy beanDaidzeinShow Entry
6''-O-Malonylgenistin Not AvailablePHUB000218218518.106040768C24H22O13PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available6''-O-Malonyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside; 6''-O-Malonylgenistein 7-O-glucoside; MalonylgenistinFRAUJUKWSKMNJY-UHFFFAOYSA-N3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid518.4275.97e-01 g/l1.34-2.94InChI=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-3.64910302544252963.3721433679854553Soy beanGenisteinShow Entry
6''-O-Malonylglycitin Not AvailablePHUB000219219532.121690833C25H24O13PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available6''-O-Malonyl-7,4'-dihydroxy-6-methoxyisoflavone 7-O-glucoside; 6''-O-Malonylglycitein 7-O-glucoside; MalonylglycitinOWMHCYFEIJPHFB-UHFFFAOYSA-N3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid532.4543.14e-01 g/l0.84-3.23InChI=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-3.64910304562845463.3502286628137243Soy beanGlyciteinShow Entry
Biochanin A Not AvailablePHUB000220220284.068473486C16H12O5PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available4'-Methylgenistein; 5,7-Dihydroxy-4'-methoxyisoflavone; PratensolWUADCCWRTIWANL-UHFFFAOYSA-N5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one284.2675.83e-02 g/l3.44-3.69InChI=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,1H3COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O-4.7160570351654766.5479486099736Chickpea / Red clover2,3-Dihydrobiochanin A / Biochanin A-7-O-glucuronide / Biochanin A 7-O-sulfate / Biochanin A / GenisteinShow Entry
Coumestrol Not AvailablePHUB000221221268.037173358C15H8O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available7,12-Dihydroxycoumestan; ChrysanthinZZIALNLLNHEQPJ-UHFFFAOYSA-N5,14-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-one268.2242.81e-01 g/l2.43-2.98InChI=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/h1-6,16-17HOC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2-3.05310358746154587.110949661337142Show Entry
Daidzein   Not AvailablePHUB000222222254.057908802C15H10O4PolyphenolsFlavonoidsIsoflavones(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)7,4'-Dihydroxyisoflavone; DaidzeolZQSIJRDFPHDXIC-UHFFFAOYSA-N7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one254.2418.49e-02 g/l3.30-3.48InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17HOC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O-5.3361024541106236.476840159725478Red clover / Soy bean / Soy milkDaidzein 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-glucuronideShow Entry
Daidzin Not AvailablePHUB000223223416.110732224C21H20O9PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available7,4'-Dihydroxyisoflavone 7-O-glucoside; Daidzein 7-O-glucosideKYQZWONCHDNPDP-QNDFHXLGSA-N3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one416.3826.61e-01 g/l0.71-2.80InChI=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/s1OC[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-2.9810923437225868.962957785279055Equol / Daidzin / 3'-Hydroxydaidzein / 6-Hydroxydaidzein / 8-Hydroxydaidzein / Daidzein / Equol 7-O-glucuronide / Equol 4'-O-glucuronideShow Entry
Formononetin Not AvailablePHUB000224224268.073558866C16H12O4PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available4'-Methyldaidzein; 7-Hydroxy-4'-methoxyisoflavone; Biochanin B; Neochanin; PratolHKQYGTCOTHHOMP-UHFFFAOYSA-N7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one268.2684.02e-02 g/l3.56-3.82InChI=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,1H3COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O-4.713781201369086.478252867302431Chickpea / Red cloverFormononetin 7-O-glucuronide / Formononetin 7-O-sulfate / Dihydroformononetin / Calycosin / Formononetin / Angolensin / DaidzeinShow Entry
Genistein   Not AvailablePHUB000225225270.052823422C15H10O5PolyphenolsFlavonoidsIsoflavones(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)5,7,4'-Trihydroxyisoflavone; Genisteol; Prunetol; SophoricolTZBJGXHYKVUXJN-UHFFFAOYSA-N5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one270.241.23e-01 g/l3.04-3.34InChI=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/h1-7,16-18HOC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O-5.3456131362334766.5462698153602235Chickpea / Red cloverGenistein 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-EthylphenolShow Entry
Genistin Not AvailablePHUB000226226432.105646844C21H20O10PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available5,7,4'-Trihydroxyisoflavone 7-O-glucoside; Genistein 7-O-glucosideZCOLJUOHXJRHDI-CMWLGVBASA-N5-hydroxy-3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one432.3811.01e+00 g/l0.68-2.63InChI=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/s1OC[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-2.9810923437586677.2729960770884Dihydrogenistein / 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 / GenisteinShow Entry
Glycitein   Not AvailablePHUB000227227284.068473486C16H12O5PolyphenolsFlavonoidsIsoflavones(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)7,4'-Dihydroxy-6-methoxyisoflavone; GlyciteinDXYUAIFZCFRPTH-UHFFFAOYSA-N7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one284.2675.56e-02 g/l3.35-3.71InChI=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,1H3COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1-4.751681911454876.919338975199671GlyciteinShow Entry
Glycitin Not AvailablePHUB000228228446.121296908C22H22O10PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available7,4'-Dihydroxyi-6-methoxyisoflavone 7-O-glucoside; Glycitein 7-O-glucosideOZBAVEKZGSOMOJ-UHFFFAOYSA-N3-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one446.4085.39e-01 g/l0.83-2.92InChI=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,8H2,1H3COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1-2.98109235494360468.96255671455879Glycitin / GlyciteinShow Entry
Licoisoflavone A Not AvailablePHUB000229229354.1103383C20H18O6PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailablePhaseoluteoneKCUZCRLRQVRBBV-UHFFFAOYSA-N3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one354.3581.93e-02 g/l3.29-4.26InChI=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,4H2,1-2H3CC(C)=CCC1=C(O)C(=CC=C1O)C1=COC2=C(C(O)=CC(O)=C2)C1=O-5.3470464074878936.535585812393612Show Entry
Prunetin Not AvailablePHUB000230230284.068473486C16H12O5PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailableKQMVAGISDHMXJJ-UHFFFAOYSA-N5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one284.2675.86e-02 g/l3.36-3.69InChI=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,1H3COC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1-4.7375516465943497.323399360483996Liquorice / Red clover / Tart cherryShow Entry
Puerarin Not AvailablePHUB000231231416.110732224C21H20O9PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailableDaidzein 8-C-glucosideHKEAFJYKMMKDOR-UHFFFAOYSA-N7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one416.3821.08e+00 g/l0.48-2.59InChI=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,7H2OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1-2.9791926292017146.029875705606582Daidzein / PuerarinShow Entry
Sayanedine 4'-Hydroxy-3',7-dimethoxyflavonePHUB000232232298.084123551C17H14O5PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailableJSDXTLJPMLRQOB-UHFFFAOYSA-N3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one298.2943.19e-02 g/l3.47-3.97InChI=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,1-2H3COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1-4.5027114153470279.443992428443641Show Entry
4-Hydroxycoumarin Not AvailablePHUB000233233150.068079562C9H10O2PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailablePTNLHDGQWUGONS-OWOJBTEDSA-N4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol150.1776.97e+00 g/l1.55-1.33InChI=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=C1-2.52620250424425939.510114196257495Show Entry
Angelicin Not AvailablePHUB000234234186.031694053C11H6O3PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableIsosporalenXDROKJSWHURZGO-UHFFFAOYSA-N2H-furo[2,3-h]chromen-2-one186.1661.48e-01 g/l2.03-3.10InChI=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]-2.891181088107437Celeriac / ParsnipShow Entry
Archangelicin Not AvailablePHUB000235235426.167853177C24H26O7PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableRVGGCRQPGKFZDS-OGYNRYKTSA-N2-[(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-enoate426.4653.22e-03 g/l4.93-5.12InChI=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/s1C\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-4.901387533458658AngelicaShow Entry
Bergamottin Not AvailablePHUB000236236338.151809188C21H22O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableDBMJZOMNXBSRED-DHDCSXOGSA-N4-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one338.4031.04e-02 g/l5.30-4.51InChI=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)O2-2.832524044388395Earl grey tea / Grapefruit / Lemon / Lime / PummeloShow Entry
Bergapten Not AvailablePHUB000237237216.042258738C12H8O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available5-MethoxypsoralenBGEBZHIAGXMEMV-UHFFFAOYSA-N4-methoxy-7H-furo[3,2-g]chromen-7-one216.1921.48e-01 g/l2.12-3.16InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3COC1=C2C=CC(=O)OC2=CC2=C1C=CO2-2.830371964296339Celeriac / Earl grey tea / Grapefruit / Lime / Parsley / ParsnipShow Entry
Coumarin Not AvailablePHUB000238238146.036779433C9H6O2PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available1,2-BenzopyroneZYGHJZDHTFUPRJ-UHFFFAOYSA-N2H-chromen-2-one146.1451.00e+00 g/l1.72-2.16InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6HO=C1OC2=CC=CC=C2C=C1-6.940141845991088Cassia cinnamonCoumaric acid (o-) / UmbelliferoneShow Entry
Esculetin Not AvailablePHUB000239239178.026608673C9H6O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available6,7-dihydroxy-2H-1-benzopyran-2-one; 6,7-Dihydroxycoumarin; Aesculetin; Cichorigenin; EsculetolILEDWLMCKZNDJK-UHFFFAOYSA-N6,7-dihydroxy-2H-chromen-2-one178.1434.60e+00 g/l1.38-1.59InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11HOC1=C(O)C=C2C=CC(=O)OC2=C1-6.2656901008042517.9149077763827895Show Entry
Esculin Not AvailablePHUB000240240340.079432095C15H16O9PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available6,7-Dihydroxycoumarin 6-beta-D-glucopyranoside; Aesculin; Bicolorin; Crataegin; EsculosideXHCADAYNFIFUHF-TVKJYDDYSA-N7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one340.2841.03e+01 g/l-0.53-1.52InChI=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/s1OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.98109235491200678.116544190796061Sweet basilShow Entry
Isopimpinellin Not AvailablePHUB000241241246.052823422C13H10O5PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available5,8-DimethoxypsoralenDFMAXQKDIGCMTL-UHFFFAOYSA-N4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one246.2181.46e-01 g/l2.01-3.23InChI=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,1-2H3COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2-2.864664323949568Show Entry
Mellein Not AvailablePHUB000242242178.062994182C10H10O3PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available3,4-Dihydro-8-hydroxy-3-methylisocoumarin; Antibiotic AO-2; Antibiotic BV-1; OchracinKWILGNNWGSNMPA-UHFFFAOYSA-N8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one178.1873.14e+00 g/l2.27-1.75InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3CC1CC2=C(C(O)=CC=C2)C(=O)O1-4.2952196851479439.652553359850291Show Entry
Pimpinellin Not AvailablePHUB000243243246.052823422C13H10O5PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableBQPRWZCEKZLBHL-UHFFFAOYSA-N5,6-dimethoxy-2H-furo[2,3-h]chromen-2-one246.2181.55e-01 g/l2.00-3.20InChI=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,1-2H3COC1=C(OC)C2=C(OC(=O)C=C2)C2=C1OC=C2-2.8622042994971286Show Entry
Psoralen Not AvailablePHUB000244244186.031694053C11H6O3PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available6,7-Furanocoumarin; FicusinZCCUUQDIBDJBTK-UHFFFAOYSA-N7H-furo[3,2-g]chromen-7-one186.1661.34e-01 g/l2.15-3.14InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6HO=C1OC2=CC3=C(C=CO3)C=C2C=C1-2.8920811389599157Show Entry
Scoparone Not AvailablePHUB000245245206.057908802C11H10O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableDimethoxycoumarin; DimethylesculetinGUAFOGOEJLSQBT-UHFFFAOYSA-N6,7-dimethoxy-2H-chromen-2-one206.1974.06e-01 g/l1.80-2.71InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3COC1=C(OC)C=C2C=CC(=O)OC2=C1-4.592532948517137Show Entry
Scopoletin Not AvailablePHUB000246246192.042258738C10H8O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available6-Methoxyumbelliferone; 6-O-Methylesculetin; 7-Hydroxy-5-methoxycoumarin; Chrysatropic acid; Gelseminic acidRODXRVNMMDRFIK-UHFFFAOYSA-N7-hydroxy-6-methoxy-2H-chromen-2-one192.172.35e+00 g/l1.65-1.91InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3COC1=C(O)C=C2OC(=O)C=CC2=C1-4.8823424541814558.263751612912468Roman camomileShow Entry
Scopolin Not AvailablePHUB000247247354.09508216C16H18O9PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableMurrayinSGTCGCCQZOUMJJ-YMILTQATSA-N6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one354.3115.61e+00 g/l-0.56-1.80InChI=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/s1COC1=CC2=C(OC(=O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-2.981092354943604612.200013122172644Show Entry
Seselin Not AvailablePHUB000248248228.078644246C14H12O3PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableAmyrolinQUVCQYQEIOLHFZ-UHFFFAOYSA-N8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one228.2474.00e-02 g/l3.00-3.76InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3CC1(C)OC2=C(C=C1)C1=C(C=CC(=O)O1)C=C2-4.90678503664917Show Entry
Sphondin Not AvailablePHUB000249249216.042258738C12H8O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableDLCJNIBLOSKIQW-UHFFFAOYSA-N6-methoxy-2H-furo[2,3-h]chromen-2-one216.1921.56e-01 g/l2.07-3.14InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3COC1=C2OC=CC2=C2OC(=O)C=CC2=C1-2.9338859622322193Show Entry
Umbelliferone   Not AvailablePHUB000250250162.031694053C9H6O3PolyphenolsCoumarins and FuranocoumarinsNot Available(Poly)phenol metabolitesCoumarins & Furanocoumarins metabolitesNot Available7-Hydroxycoumarin; Dichrin A; Hydrangin; SkimmetinORHBXUUXSCNDEV-UHFFFAOYSA-N7-hydroxy-2H-chromen-2-one162.1444.38e+00 g/l1.85-1.57InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10HOC1=CC2=C(C=C1)C=CC(=O)O2-6.9406390349524817.8357602201831815Carrot / Celery stalks / Coriander / Cumin / Dill / Fennel / Parsley / ParsnipShow Entry
Xanthotoxin Not AvailablePHUB000251251216.042258738C12H8O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available8-Methoxypsoralen; Ammoidin; MethoxsalenQXKHYNVANLEOEG-UHFFFAOYSA-N9-methoxy-7H-furo[3,2-g]chromen-7-one216.1921.64e-01 g/l2.10-3.12InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3COC1=C2OC(=O)C=CC2=CC2=C1OC=C2-2.9251351971985664Show Entry
Xanthotoxol Not AvailablePHUB000252252202.026608673C11H6O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableJWVYQQGERKEAHW-UHFFFAOYSA-N9-hydroxy-7H-furo[3,2-g]chromen-7-one202.1657.77e-01 g/l1.90-2.42InChI=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]-2.92714503647181358.191142083977683Show Entry
Isobergapten Not AvailablePHUB000253253216.042258738C12H8O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableAJSPSRWWZBBIOR-UHFFFAOYSA-N5-methoxy-2H-furo[2,3-h]chromen-2-one216.1921.55e-01 g/l2.06-3.15InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3COC1=CC2=C(C=CO2)C2=C1C=CC(=O)O2-2.8270283772676734Show Entry
Paradisin A Not AvailablePHUB000254254726.304012301C42H46O11PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableAGWWNHLHAZTYCS-WFOJNGAISA-N4-{[(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-one726.8195.26e-03 g/l6.58-5.14InChI=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)O2-2.52274840947967713.831956680166563Show Entry
6',7'-Dihydroxybergamottin Not AvailablePHUB000255255372.157288493C21H24O6PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available6,7-DihydroxybergamottinIXZUPBUEKFXTSD-JYRVWZFOSA-N4-{[(2Z)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one372.4174.41e-02 g/l3.40-3.93InChI=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)O2-2.832524043975822413.842452032303404Show Entry
Paradisin C Not AvailablePHUB000256256726.304012301C42H46O11PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableXJFYVHQSQCXVIW-LVSXPEEVSA-N4-{[(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-one726.8195.85e-03 g/l6.59-5.09InChI=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)O2-2.514527301405912413.842452032303404Show Entry
Herniarin Not AvailablePHUB000257257176.047344118C10H8O3PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot Available7-Methoxy-2H-chromen-2-oneLIIALPBMIOVAHH-UHFFFAOYSA-N7-methoxy-2H-chromen-2-one176.1714.99e-01 g/l1.88-2.55InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3COC1=CC2=C(C=CC(=O)O2)C=C1-4.830651313921493Show Entry
Byakangelicin Not AvailablePHUB000258258334.10525292C17H18O7PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailablePKRPFNXROFUNDE-LLVKDONJSA-N9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one334.3243.26e-01 g/l1.79-3.01InChI=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/s1COC1=C2C=COC2=C(OC[C@@H](O)C(C)(C)O)C2=C1C=CC(=O)O2-2.865315318061641713.19627057849008Show Entry
Bergaptol Not AvailablePHUB000259259202.026608673C11H6O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableGIJHDGJRTUSBJR-UHFFFAOYSA-N4-hydroxy-7H-furo[3,2-g]chromen-7-one202.1658.88e-01 g/l1.86-2.36InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13HOC1=C2C=CC(=O)OC2=CC2=C1C=CO2-2.8314538892813086.449423197444384GrapefruitShow Entry
Paradisin B Not AvailablePHUB000260260708.293447617C42H44O10PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableZXUKAZPCOMPMHC-CXLQOVKTSA-N4-{[(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-one708.8042.97e-03 g/l6.98-5.38InChI=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)O2-2.522914125181962213.99981695696102Show Entry
(+)-Catechin (+)-CatechinPHUB000261261290.079038171C15H14O6PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol; 3,5,7,3',4'-Pentahydroxyflavane; catechuic acid; CianidanolPFTAWBLQPZVEMU-DZGCQCFKSA-N154-23-4(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol290.2716.45e-01 g/l1.02-2.65InChI=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/s1O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1-3.28971933224285669.004573813837975Apple / 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 cherry5-(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-glucuronideShow Entry
(-)-Epicatechin   (−)-EpicatechinPHUB000262262290.079038171C15H14O6PolyphenolsFlavonoidsFlavan-3-ols(Poly)phenol metabolitesFlavonoid metabolitesFlavan-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; EpicatecholPFTAWBLQPZVEMU-UKRRQHHQSA-N490-46-0(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol290.2716.45e-01 g/l1.02-2.65InChI=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/s1O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O-3.28971933224285669.004573813837975Almond / 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-glucuronideShow Entry
(-)-Epicatechin 3-O-gallate (−)-Epicatechin-3-O-gallatePHUB000263263442.08999678C22H18O10PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableLSHVYAFMTMFKBA-TZIWHRDSSA-N1257-08-5442.3764.43e-02 g/l2.55-4.00InChI=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/s1OC1=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=C1Black tea / Green tea(Epi)catechin 3-O-gallate O-sulfate / O-Methyl(epi)catechin-3-O-gallate O-sulfate / (-)-Epicatechin 3-O-gallateShow Entry
(-)-Epigallocatechin (−)-EpigallocatechinPHUB000264264306.073952791C15H14O7PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableXMOCLSLCDHWDHP-KEKZHRQWSA-N306.27InChI=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/s1O[C@@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1Almond / 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 / (-)-EpigallocatechinShow Entry
(-)-Epigallocatechin 3-O-gallate (−)-Epigallocatechin-3-O-gallatePHUB000265265458.0849114C22H18O11PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableEGCGWMBWREPUVVBILR-WIYYLYMNSA-N(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate458.3757.28e-02 g/l2.38-3.80InChI=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/s1OC1=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)=C1-5.4239349900048457.992993558286566Black 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-gallateShow Entry
(+)-catechin-3-O-gallate Not AvailablePHUB000266266442.08999678C22H18O10PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableLSHVYAFMTMFKBA-ZQRQZVKFSA-N25615-05-8442.3764.43e-02 g/l2.55-4.00InChI=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/s1OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1Black tea / Green teaShow Entry
(+)-Catechin 3-O-glucose Not AvailablePHUB000267267452.131861593C21H24O11PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableYOVYWMDLYSJYPO-UHFFFAOYSA-N2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol452.4122.26e+00 g/l-0.02-2.30InChI=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,6-7H2OCC1OC(OC2CC3=C(OC2C2=CC(O)=C(O)C=C2)C=C(O)C=C3O)C(O)C(O)C1O-2.9810835561265519.00365037222607Show Entry
(+)-Gallocatechin (+)-GallocatechinPHUB000268268306.073952791C15H14O7PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableXMOCLSLCDHWDHP-SWLSCSKDSA-N(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol306.278.71e-01 g/l0.71-2.55InChI=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/s1O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1-3.2949984309607418.728532640650023Black tea / Green tea(+)-GallocatechinShow Entry
(+)-Gallocatechin 3-O-gallate (+)-Gallocatechin-3-O-gallatePHUB000269269458.0849114C22H18O11PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableWMBWREPUVVBILR-ITUIMRKVSA-N(3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate458.3757.28e-02 g/l2.38-3.80InChI=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/s1OC1=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)=C1-5.4239349900048457.992993558286566Apple / Black tea / Green tea(+)-Gallocatechin 3-O-gallateShow Entry
Afzelechin Not AvailablePHUB000270270274.084123551C15H14O5PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available3,5,7,4'-tetrahydroxyflavanRSYUFYQTACJFML-CFMCSPIPSA-N(3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol274.2724.63e-01 g/l1.29-2.77InChI=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/s1O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1-3.2843440587393649.14976039466817KiwiShow Entry
Cinnamtannin B1 Not AvailablePHUB000271271864.190164319C45H36O18PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableBYSRPHRKESMCPO-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-pentol864.7651.64e-01 g/l3.54-3.72InChI=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)=C1-5.2175330552609868.597961065379815Show Entry
Cinnamtannin D1 Not AvailablePHUB000272272864.190164319C45H36O18PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableBYSRPHRKESMCPO-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-pentol864.7651.64e-01 g/l3.54-3.72InChI=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)=C1-5.2175330552609868.597961065379815Show Entry
Cinnamtannin A2 Not AvailablePHUB0002732731154.26920249C60H50O24PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableEC-(4b,8)-EC-(4b,8)-EC-(4b,8)-EC; Tetramer DQFLMUASKTWGRQE-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-triol1155.0365.76e-01 g/l4.05-3.30InChI=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/s1O[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)=C1-5.2146223756239878.610721987894308CocoaShow Entry
Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester Not AvailablePHUB000274274746.148299506C37H30O17PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableLQQNPVZIFKLQPE-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-trihydroxybenzoate746.631.11e-01 g/l3.21-3.83InChI=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/s1O[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)=C1-5.2161931228193948.001657823545285Show Entry
Procyanidin dimer A2 Not AvailablePHUB000275275576.126776213C30H24O12PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableEpicatechin-(2b,7)(4b,8)-epicatechin; Proanthocyanidin A2; Procyanidin A2NSEWTSAADLNHNH-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-pentol576.511.27e-01 g/l2.43-3.66InChI=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/s1O[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-3.87733090101453348.663185265721914American cranberry / Lingonberry3-(3'-Hydroxyphenyl)propionic acid / 3',4'-Dihydroxyphenylacetic acid / 3'-Hydroxyphenylacetic acid / 3-Phenylpropionic acid / Benzoic acid / Phenylacetic acid / 4'-Hydroxyphenylacetic acidShow Entry
Procyanidin dimer B1 Not AvailablePHUB000276276578.142426277C30H26O12PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot 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 B1XFZJEEAOWLFHDH-UKWJTHFESA-N20315-25-7(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-triol578.5261.38e-01 g/l2.29-3.62InChI=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/s1O[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)=C1-5.1765603707609148.693248815093794Apple / Apple cider / Apple juice / Black tea / Cocoa / Peach / StrawberryShow Entry
Procyanidin dimer B2 Procyanidin B2PHUB000277277578.142426277C30H26O12PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot 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 B2XFZJEEAOWLFHDH-NFJBMHMQSA-N29106-49-8(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-triol578.5261.38e-01 g/l2.29-3.62InChI=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=C1-5.1765603707609148.693248815093794Apple / 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 B2Show Entry
Procyanidin dimer B3 Not AvailablePHUB000278278578.142426277C30H26O12PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableCatechin-(4a,8)-catechinXFZJEEAOWLFHDH-AVFWISQGSA-N23567-23-9(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-triol578.5261.38e-01 g/l2.29-3.62InChI=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=C1-5.1765603707609148.693248815093794Beer / StrawberryShow Entry
Procyanidin dimer B4 Not AvailablePHUB000279279578.142426277C30H26O12PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableCatechin-(4a,8)-epicatechin; Procyanidin B4XFZJEEAOWLFHDH-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-triol578.5261.38e-01 g/l2.29-3.62InChI=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=C1-5.1765603707609148.693248815093794Black tea / Green teaShow Entry
Procyanidin dimer B5 Not AvailablePHUB000280280578.142426277C30H26O12PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available3,3',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 B5GMISZFQPFDAPGI-CVJZBMGUSA-N12798-57-1(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-triol578.5261.31e-01 g/l2.31-3.65InChI=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/s1O[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-5.1767454979151878.696085363131802Apple / Cocoa / Cocoa bean(Epi)catechinShow Entry
Procyanidin dimer B7 Not AvailablePHUB000281281578.142426277C30H26O12PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableEpicatechin-(4,6)-catechinOHIUVDQGXUITJQ-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-triol578.5261.40e-01 g/l2.22-3.62InChI=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/s1OC1[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=C1-5.21465764207733258.552048816378782Apple / Green teaShow Entry
Procyanidin trimer C1 Not AvailablePHUB000282282866.205814384C45H38O18PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available[Epicatechin-(4β→8)]2-epicatechin; Epicatechin-(4b,8)-epicatechin-(4b,8)-epicatechin; Proanthocyanidin C1; Procyanidin C1; Procyanidol C1MOJZMWJRUKIQGL-XILRTYJMSA-N37064-30-5(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-triol866.7812.47e-01 g/l3.38-3.55InChI=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=C1-5.1954373559967228.64013483499428Apple / Apple cider / Apple juice / Black tea / Cocoa / Cocoa bean / Green teaShow Entry
Procyanidin trimer C2 Not AvailablePHUB000283283866.205814384C45H38O18PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableCatechin-(4,8)-catechin-(4,8)-catechinMOJZMWJRUKIQGL-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-triol866.7812.47e-01 g/l3.38-3.55InChI=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/s1O[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=C1-5.1954373559967228.64013483499428Show Entry
Prodelphinidin dimer B3 Not AvailablePHUB000284284594.137340897C30H26O13PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableDimer GC-C; Gallocatechin-(4,8)-catechinZYDDITZPGFXQSD-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-triol594.5251.76e-01 g/l2.22-3.53InChI=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/s1O[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-5.1765603765703848.56418332061728Beer / Black teaShow Entry
Theaflavin Not AvailablePHUB000285285564.126776213C29H24O12PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableIPMYMEWFZKHGAX-HFJQIFDKSA-N3,4,6-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-one564.4992.19e-01 g/l1.84-3.41InChI=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/s1O[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-3.3036822825789927.732826577901773Black teaShow Entry
Theaflavin 3,3'-O-digallate Not AvailablePHUB000286286868.14869343C43H32O20PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableZEASWHWETFMWCV-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-trihydroxybenzoate868.7091.04e-01 g/l3.78-3.92InChI=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/s1OC1=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)=C1-3.56802813830809437.505413791253961Black teaShow Entry
Theaflavin 3'-O-gallate Not AvailablePHUB000287287716.137734822C36H28O16PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableGPLOTACQBREROW-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-trihydroxybenzoate716.6041.23e-01 g/l3.03-3.76InChI=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/s1O[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)=C1-3.52085300054046127.577411085529821Black teaShow Entry
Theaflavin 3-O-gallate Not AvailablePHUB000288288716.137734822C36H28O16PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableKMJPKUVSXFVQGZ-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-trihydroxybenzoate716.6041.21e-01 g/l3.02-3.77InChI=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/s1O[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-3.5471138921472767.576840675088048Black teaShow Entry
Theasinensin A Not AvailablePHUB000289289914.154172735C44H34O22PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableYUULFXAQUWEYNP-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-trihydroxybenzoate914.7341.46e-01 g/l3.48-3.80InChI=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/s1OC1=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)=C1-5.5489313536914267.580599396838494Show Entry
2,3-Dihydroxybenzoic acid Not AvailablePHUB000290290154.026608673C7H6O4PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot Availableo-Pyrocatechuic acidGLDQAMYCGOIJDV-UHFFFAOYSA-N2,3-dihydroxybenzoic acid154.1216.88e+00 g/l1.42-1.35InChI=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=C1-6.3359941619737762.558862406726723Show Entry
2,4-Dihydroxybenzoic acid Not AvailablePHUB000291291154.026608673C7H6O4PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot AvailableUIAFKZKHHVMJGS-UHFFFAOYSA-N2,4-dihydroxybenzoic acid154.1211.24e+01 g/l1.23-1.10InChI=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=C1-5.7649809764053653.099538143862834American cranberryShow Entry
2,6-Dihydroxybenzoic acid Not AvailablePHUB000292292154.026608673C7H6O4PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot AvailableAKEUNCKRJATALU-UHFFFAOYSA-N2,6-dihydroxybenzoic acid154.1217.49e+00 g/l1.28-1.31InChI=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-5.9891551478626631.6401995829108422StrawberryShow Entry
α-resorcylic acid 3,5-Dihydroxybenzoic acidPHUB000293293154.026608673C7H6O4Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3,5-Dihydroxybenzoic acid; 5-CarboxyresorcinolUYEMGAFJOZZIFP-UHFFFAOYSA-N99-10-53,5-dihydroxybenzoic acid154.1211.20e+01 g/l1.29-1.11InChI=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)=C1-5.7140223308819373.61410763324934965-NonadecylresorcinolShow Entry
3-Hydroxybenzoic acid 3-Hydroxybenzoic acidPHUB000294294138.031694053C7H6O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3-Hydroxybenzenecarboxylic acid; m-Hydroxybenzoic acidIJFXRHURBJZNAO-UHFFFAOYSA-N99-06-93-hydroxybenzoic acid138.1221.02e+01 g/l1.81-1.13InChI=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=C1-6.0070370345153053.844596909709927Cyanidin 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 / HydroxytyrosolShow Entry
p-Hydroxybenzoic acid   4-Hydroxybenzoic acidPHUB000295295138.031694053C7H6O3PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-Hydroxybenzene carboxylic acid; 4-Hydroxybenzoic acid; p-Hydroxybenzoic acidFJKROLUGYXJWQN-UHFFFAOYSA-N99-96-74-hydroxybenzoic acid138.1221.19e+01 g/l1.58-1.06InChI=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=C1-6.0630110461710224.379964053135935American cranberry / Beer / Carrot / European cranberry / Olive, black / Olive, green / StrawberryShow Entry
4-Hydroxybenzoic acid 4-O-glucoside Not AvailablePHUB000296296300.084517475C13H16O8PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot Availablep-hydroxybenzoic acid-O-glucosideXSSDYIMYZONMBL-UHFFFAOYSA-N4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid300.2631.52e+01 g/l-0.99-1.30InChI=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-2.9810923436865064.319042228061938Anise / Blackberry / Caraway / Coriander / Fennel / Red raspberry / Star anise / StrawberryShow Entry
Benzoic acid   Not AvailablePHUB000297297122.036779433C7H6O2PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsWPYMKLBDIGXBTP-UHFFFAOYSA-Nbenzoic acid122.1237.08e+00 g/l1.72-1.24InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)OC(=O)C1=CC=CC=C14.07523327743486American cranberryShow Entry
Ellagic acid   Not AvailablePHUB000298298302.006267153C14H6O8PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolitesBenzoaric acid; Gallic acid dimer; LagistaseAFSDNFLWKVMVRB-UHFFFAOYSA-N476-66-46,7,13,14-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-dione302.1948.23e-01 g/l1.59-2.57InChI=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/h1-2,15-18HOC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O-4.7958921481224095.538315807620176American cranberry / Blackberry / Cagaita / Common walnut / Cranberry / European chestnut / Grapes / Grumixama juice / Jabuticaba / Peach / Pecan nut / Pomegranate / Pomegranate juice / Red raspberry / Strawberry / WhiskyUrolithin 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 M5Show Entry
Ellagic acid acetyl-arabinoside Not AvailablePHUB000299299476.059090575C21H16O13PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot Available4-Acetyl-arabinosyl-ellagic acid; Ellagic acid 4-(4''-acetyl)-α-D-arabinopyranosideHRUPKKAITRRGMV-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 acetate476.3462.13e+00 g/l1.44-2.35InChI=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/s1CC(=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-3.6233528378748345.8294418680461995Show Entry
Ellagic acid acetyl-xyloside Not AvailablePHUB000300300476.059090575C21H16O13PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot Available4-Acetyl-xylosyl-ellagic acid; Ellagic acid 4-(4''-acetyl)-α-D-xylopyranosideHRUPKKAITRRGMV-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 acetate476.3462.13e+00 g/l1.44-2.35InChI=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-3.6233528378748345.8294418680461995Show Entry
Ellagic acid arabinoside Not AvailablePHUB000301301434.048525891C19H14O12PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot Available4-Arabinosyl-ellagic acid; Ellagic acid 4-α-L-arabinofuranosideKNURQRIPZJJYQO-CETNRSAQSA-N7,13,14-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-dione434.3093.40e+00 g/l0.77-2.11InChI=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/s1O[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-3.5265985239784375.829441859641029Show Entry
Ellagic acid glucoside Not AvailablePHUB000302302464.059090575C20H16O13PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot AvailableDOPSJTNYZLQUNU-GKFBVJRCSA-N7,13,14-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-dione464.3354.74e+00 g/l0.17-1.99InChI=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/s1OC[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-2.98109235495022865.829438486013739Pomegranate juice / StrawberryShow Entry
Gallic acid   3,4,5-trihydroxybenzoic acidPHUB000303303170.021523293C7H6O5PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3,4,5-Trihydroxybenzoic acidLNTHITQWFMADLM-UHFFFAOYSA-N149-91-73,4,5-trihydroxybenzoic acid170.124.94e+00 g/l1.17-1.54InChI=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)=C1-6.0486479016406763.9415641190048674Apple / Apple juice / Black tea / Blackberry / Chestnut / Green tea / Pomegranate juice / WhiskyShow Entry
Digallic acid Not AvailablePHUB000304304322.032481902C14H10O9PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot AvailableGallic acid 3-O-gallateCOVFEVWNJUOYRL-UHFFFAOYSA-N3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid322.2252.57e-01 g/l2.28-3.10InChI=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)=C1-4.7714917275338713.9120399911858206Show Entry
Gallic acid 4-O-glucoside Not AvailablePHUB000305305332.074346715C13H16O10PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot AvailableYPSNWSNUXIIKHO-YANYRWCTSA-N3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid332.2612.04e+01 g/l-1.10-1.21InChI=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-2.98109236620092683.8844141432859303Show Entry
Gallic acid ethyl ester Not AvailablePHUB000306306198.052823422C9H10O5PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot AvailableEthyl gallateVFPFQHQNJCMNBZ-UHFFFAOYSA-Nethyl 3,4,5-trihydroxybenzoate198.1743.42e+00 g/l1.48-1.76InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3CCOC(=O)C1=CC(O)=C(O)C(O)=C1-5.5488892728967928.11005930851721Show Entry
Galloyl glucose Not AvailablePHUB000307307332.074346715C13H16O10PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot AvailableKGHSLXLLBHRMML-PHSPRSPYSA-N(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate332.2612.02e+01 g/l-0.71-1.22InChI=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/s1CO[C@H]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O-3.7120183349545938.082612240623572Pomegranate juiceShow Entry
Gentisic acid   2,5-dihydroxybenzoic acidPHUB000308308154.026608673C7H6O4PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids2,5-Dihydroxybenzoic acid; 5-Hydroxy-salicylic acid; hydroquinone carboxylic acidWXTMDXOMEHJXQO-UHFFFAOYSA-N490-79-92,5-dihydroxybenzoic acid154.1211.23e+01 g/l1.23-1.10InChI=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)=C1-5.93443056989213252.528177670281407Show Entry
Guaiacol Not AvailablePHUB000309309124.052429498C7H8O2PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot Available2-Methoxyphenol; MethylcatecholLHGVFZTZFXWLCP-UHFFFAOYSA-N2-methoxyphenol124.1396.74e+01 g/l1.32-0.27InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3COC1=C(O)C=CC=C1-4.89049507541812649.977540753803286Show Entry
Protocatechuic acid   3,4-dihydroxybenzoic acid PHUB000310310154.026608673C7H6O4PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3,4-Dihydroxybenzoic acidYQUVCSBJEUQKSH-UHFFFAOYSA-N99-50-33,4-dihydroxybenzoic acid154.1211.24e+01 g/l1.32-1.10InChI=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=C1-6.3413036507841734.160229176821464Apple juice / Apricot / Beer / Cocoa / Date / Olive, black / Olive, green / OnionShow Entry
Protocatechuic acid 4-O-glucoside Not AvailablePHUB000311311316.079432095C13H16O9PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot AvailableHFFREILXLCWCQH-UHFFFAOYSA-N3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid316.2621.67e+01 g/l-0.94-1.28InChI=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-2.98109235490384264.102108291318179Show Entry
Salicylic acid Not AvailablePHUB000312312138.031694053C7H6O3PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot Available2-Hydroxybenzoic acid; o-Hydroxybenzoic acidYGSDEFSMJLZEOE-UHFFFAOYSA-N2-hydroxybenzoic acid138.1221.13e+01 g/l1.96-1.09InChI=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=C1-6.2859294321846912.7897391795725692American cranberryShow Entry
Syringic acid   4-Hydroxy-3,5-dimethoxybenzoic acidPHUB000313313198.052823422C9H10O5PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3,5-dimethoxy-4-hydroxybenzoic acid; 4-Hydroxy-3,5-dimethoxybenzoic acid; Cedar acidJMSVCTWVEWCHDZ-UHFFFAOYSA-N530-57-44-hydroxy-3,5-dimethoxybenzoic acid198.1743.71e+00 g/l1.55-1.73InChI=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-4.612191027456023.931934806367758Apple / Date / Olive, black / Olive, green / WhiskyShow Entry
Theogallin Not AvailablePHUB000314314344.074346715C14H16O10PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot Available3-Galloylquinic acid; 5-O-Galloylquinic acidLDPLFHGGZNSKDS-FTBFGRRBSA-N(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid344.2721.28e+01 g/l-0.40-1.43InChI=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/s1O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C(O)=O-3.2318241737836322.7240170878840297Black tea / Green teaShow Entry
Valoneic acid dilactone Not AvailablePHUB000315315470.012140382C21H10O13PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot AvailableBPAOAXAAABIQKR-UHFFFAOYSA-N3,4,5-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 acid470.2981.20e-01 g/l2.61-3.59InChI=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)=C1-3.82409387740092883.445676093322535Show Entry
Vanillic acid   4-hydroxy-3-methoxybenzoic acidPHUB000316316168.042258738C8H8O4PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3-Methoxy-4-hydroxybenzoic acid; 4-Hydroxy-3-methoxybenzoic acid; p-Vanillic acidWKOLLVMJNQIZCI-UHFFFAOYSA-N121-34-64-hydroxy-3-methoxybenzoic acid168.1485.70e+00 g/l1.70-1.47InChI=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-4.9013778907480894.155416072405769American cranberry / Date / Olive, black / Olive, green / Strawberry / Vanilla / Whisky / White wineVanillic acid-4-O-sulfateShow Entry
Viniferin (delta-) Not AvailablePHUB000317317454.141638428C28H22O6PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableMaximol A; trans-Gamma-viniferinLILPTCHQLRKZNG-LPGNHZEISA-N5-[(2S,3S)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol454.4782.10e-03 g/l4.56-5.34InChI=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=C1-4.890167987447088.497816243447565Red wine / rhubarb roottrans-δ-viniferin glucuronide / trans-δ-viniferin sulfateShow Entry
Viniferin (Epsilon-) Not AvailablePHUB000318318454.141638428C28H22O6PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableEpsilon-viniferin; Viniferin (Epsilon-)FQWLMRXWKZGLFI-YVYUXZJTSA-N5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol454.4782.39e-03 g/l4.52-5.28InChI=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/s1OC1=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=C1-4.9059601862171098.507385040783499Red wine / rhubarb root / Rosé wine / White wineε-viniferin glucuronideShow Entry
Pallidol Not AvailablePHUB000319319454.141638428C28H22O6PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableYNVJOQCPHWKWSO-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-tetrol454.4785.64e-03 g/l3.71-4.91InChI=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=C1-5.4505530924215619.07366583123471Grape wine / Red wine / rhubarb rootShow Entry
Piceatannol   Not AvailablePHUB000320320244.073558866C14H12O4PolyphenolsStilbenesNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available3-hydroxyresveratol; 3,4,3',5'-Tetrahydroxystilbene; AstringininCDRPUGZCRXZLFL-OWOJBTEDSA-N10083-24-65-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol244.2469.70e-02 g/l2.12-3.40InChI=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)=C1-6.178026138943378.405793112852761Almond / 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 grapeIsorhapontigenin / Rhapontigenin / Piceatannol-diglucuronide / Piceatannol-glucuronide / O-methyl piceatannol-monoglucuronide / O-methyl piceatannol-monosulfate / piceatannol-sulfate / piceatannol-disulfateShow Entry
Piceatannol 3-O-glucoside Not AvailablePHUB000321321406.126382288C20H22O9PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableAstringin; Astringinin 3-O-glucosidePERPNFLGJXUDDW-CUYWLFDKSA-N(2S,3R,4S,5S,6R)-2-{3-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol406.3877.35e-01 g/l0.44-2.74InChI=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/s1OC[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-2.9810923437305658.492505059442484Red wine / White wineShow Entry
Pinosylvin Not AvailablePHUB000322322212.083729626C14H12O2PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot Available3,5-Dihydroxystilbene; Stilbene-3,5-diolYCVPRTHEGLPYPB-VOTSOKGWSA-N5-[(1E)-2-phenylethenyl]benzene-1,3-diol212.2484.81e-02 g/l3.28-3.65InChI=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)=C1-6.1780257222481958.657352552168394Grape / PeanutPinosylvin-glucuronide / Resveratrol (trans-) / Resveratrol (cis-)Show Entry
Pterostilbene Not AvailablePHUB000323323256.109944375C16H16O3PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot Available3,5-Dimethyl-resveratrolVLEUZFDZJKSGMX-ONEGZZNKSA-N4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol256.3011.10e-02 g/l3.48-4.37InChI=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=C1-4.5378624210355838.996137408896729Blueberry / Coffee / Deerberry / Grape juice / Grape wine / Green tea / Red champagne / Red wine / White champagne / White winePterostilbene-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 / PinostilbeneShow Entry
Resveratrol (trans-)   Not AvailablePHUB000324324228.078644246C14H12O3PolyphenolsStilbenesNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available(E)-resveratrol; 3,5,4'-TrihydroxystilbeneLUKBXSAWLPMMSZ-OWOJBTEDSA-N5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol228.2476.88e-02 g/l2.57-3.52InChI=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=C1-6.1780257207669688.493489164415605Apple 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 grapetrans-Resveratrol 3-O-glucuronide / trans-Resveratrol 3-O-sulfate / trans-resveratrol-5-O-glucuronide / trans-Resveratrol-4'-O-glucuronide / resveratrol-4′-O-sulfate / resveratrol sulfoglucuronide / trans-Resveratrol-3,5-disulfate / trans-Resveratrol-3,4′-disulfate / trans-Resveratrol-3,4′,5-trisulfate / 5-methoxyresveratrol-3-O-β-glucoside / 5-methoxyresveratrol-3-O-sulfate / Resveratrol-glucoside-phosphate-glycerol / Piceid (trans-) / Piceid-glucuronide / Piceid-sulfate / resveratrol-glucoside-phosphate / Lunularin / 3,4'-dihydroxy-trans-stilbene / Resveratrol (cis-) / cis-Resveratrol-3-sulfate / cis-Resveratrol-4'-sulfate / cis-Resveratrol-3-O-glucuronide / cis-Resveratrol-4'-O-glucuronide / Resveratroloside / Piceatannol / Dihydro-resveratrol-trisulfate / trans-resveratrol-4'-O-β-sulfate / Resveratrol disulfate / Resveratrol ribosyl sulfate / resveratrol glucuronide / resveratrol sulfate / Dihydro-resveratrol-3-O-glucuronide / Dihydro-resveratrol-glucuronide / Dihydro-resveratrol-3,5-diglucuronide / Dihydro-resveratrol sulfate / Dihydro-resveratrol-sulfoglucuronide / Dihydro-resveratrol / Dihydro-resveratrol-disulfate / Resveratrol (trans-) / Dihydro-resveratrol-3-O-sulfateShow Entry
Piceid (trans-)   Not AvailablePHUB000325325390.131467668C20H22O8PolyphenolsStilbenesNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailablePolydatin; Resveratrol 3-O-glucosideHSTZMXCBWJGKHG-CUYWLFDKSA-N(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol390.3887.66e-01 g/l0.65-2.71InChI=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/s1OC[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-2.9810923437305658.602215116349766Almond / 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 wineResveratrol (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-glucuronideShow Entry
Resveratrol 5-O-glucoside Not AvailablePHUB000326326390.131467668C20H22O8PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableHSTZMXCBWJGKHG-CUYWLFDKSA-N(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol390.3887.66e-01 g/l0.65-2.71InChI=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/s1OC[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-2.9810923437305658.602215116349766Lentil coatShow Entry
Rhapontigenin   Not AvailablePHUB000327327258.089208931C15H14O4PolyphenolsStilbenesNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available3,3′,5′-Trihydroxy-4-methoxystilbene; RHAPHMHDRYYFAYWEG-NSCUHMNNSA-N500-65-25-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol258.2734.82e-02 g/l2.64-3.73InChI=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-4.8888438674984968.575874343536256Garden rhubarb / rhubarbrhapontigenin glucuronideShow Entry
Isorhapontigenin   Not AvailablePHUB000328328258.089208931C15H14O4PolyphenolsStilbenesNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available4,3′,5′-Trihydroxy-3-methoxystilbene; ISORANNNBEZJTNCXHY-NSCUHMNNSA-N5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol258.2734.66e-02 g/l2.64-3.74InChI=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)=C1-4.8938620702321898.594213648115653Garden rhubarb / Grape wineIsorhapontigeninShow Entry
Viniferin 3',5'-diglucoside (Epsilon-) Not AvailablePHUB000329329778.247285272C40H42O16PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableRPVPDEHWWUFGBW-DAFODLJHSA-N2-{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-triol778.761.51e-01 g/l1.76-3.71InChI=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-3.64839534570119248.607504231656836Riesling wineShow Entry
Pallidol 3-O-glucoside Not AvailablePHUB000330330616.19446185C34H32O11PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableLVYZAJNLNYSPIX-ARVGUIPYSA-N2-(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-triol616.6191.07e-01 g/l2.55-3.76InChI=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=C1-3.64839534570119339.142022780348515Riesling wineShow Entry
Pallidol 3, 3''-diglucoside Not AvailablePHUB000331331778.247285272C40H42O16PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableBYOGHJOVDNNJNN-OGXFPDPYSA-N2-{[(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-triol778.763.89e-01 g/l1.52-3.30InChI=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=C1-3.67894658925517479.223314669730149Riesling wineShow Entry
2,4,6-Trihydroxyphenanthrene 2-O-glucoside Not AvailablePHUB000332332388.115817604C20H20O8PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableOLRKGPYAYTYJGF-UHFFFAOYSA-N2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol388.3721.15e+00 g/l0.70-2.53InChI=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,8H2OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O-2.98109234373058838.789112236675868Riesling wineShow Entry
Oxyresveratrol   Not AvailablePHUB000333333244.073558866C14H12O4PolyphenolsStilbenesNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available2,3',4,5'-Tetrahydroxy-trans-stilbenePDHAOJSHSJQANO-OWOJBTEDSA-N4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol244.2461.02e-01 g/l2.06-3.38InChI=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)=C1-5.74784945867024358.46626008517966Almond / Jackfruit / Mulberry / Red wine / Rosé wine / White mulberry / White wineShow Entry
Piceid (cis-)   Not AvailablePHUB000334334390.131467668C20H22O8PolyphenolsStilbenesNot Available(Poly)phenol metabolitesStilbene metabolitesNot Availablecis-resveratrol 3-beta-glucoside; Z-PICEIDHSTZMXCBWJGKHG-MWQIQHPGSA-N(2S,4S,5S)-2-{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol390.3887.66e-01 g/l0.65-2.71InChI=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=C1-2.9810923437305659.101978168495853Apple / Beer / Lingonberry / Pistachio / Red grape juice / Red wine / Rosé wine / Strawberry / Tomato / White grape juice / White wineResveratrol (cis-) / Piceid (cis-)Show Entry
Resveratrol (cis-)   Not AvailablePHUB000335335228.078644246C14H12O3PolyphenolsStilbenesNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available(Z)-resveratrol; cis-3,4',5-trihydroxystilbeneLUKBXSAWLPMMSZ-UPHRSURJSA-N5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol228.2476.88e-02 g/l2.57-3.52InChI=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=C1-5.6780257207669688.993489164415603Apple 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 grapePiceid (cis-) / cis-Resveratrol-3-O-glucuronide / Resveratrol (cis-) / cis-Resveratrol-4'-O-glucuronide / cis-Resveratrol-3-sulfate / cis-Resveratrol-4'-sulfateShow Entry
Oxyresveratrol (cis-) Not AvailablePHUB000336336244.073558866C14H12O4PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot Availablecis-OxyresveratrolPDHAOJSHSJQANO-UPHRSURJSA-N4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol244.2461.02e-01 g/l2.06-3.38InChI=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)=C1-5.64473969414818.848038163928706Red wine / Rosé wine / White wineShow Entry
Piceatannol (cis-) Not AvailablePHUB000337337244.073558866C14H12O4PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableCDRPUGZCRXZLFL-UPHRSURJSA-N4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol244.2469.70e-02 g/l2.12-3.40InChI=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)=C1-5.678026138943378.905793112852761Red wine / Rosé wine / White wineShow Entry
Viniferin (cis-Epsilon-) Not AvailablePHUB000338338454.141638428C28H22O6PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot Available(-)-epsilon-Viniferin; Iso-[epsilon]-viniferinFQWLMRXWKZGLFI-HQAJZZHBSA-N5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol454.4782.39e-03 g/l4.52-5.28InChI=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/s1OC1=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=C1-4.9059601862170368.781727413567006Red wineShow Entry
Resveratrol 4'-glucoside Not AvailablePHUB000339339390.131467668C20H22O8PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableRUOKEYJFAJITAG-QBPIKYQOSA-N(2S,4S,6R)-2-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol390.3886.64e-01 g/l0.69-2.77InChI=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/s1OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)[C@@H](O)C1O-2.9810923436865068.657231291203523Show Entry
Viniferin-alpha Not AvailablePHUB000340340678.188982546C42H30O9PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableKUTVNHOAKHJJFL-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-triol678.6932.36e-03 g/l5.91-5.46InChI=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=C1-4.6038647834814878.694048875370495Riesling wineShow Entry
Parthenocissin A Not AvailablePHUB000341341454.141638428C28H22O6PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableBIQMSWPBPAKGSE-RVMRZQENSA-N(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol454.4783.36e-03 g/l4.08-5.13InChI=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/s1OC1=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=C1-5.4636786803999098.788445745473323Red wineShow Entry
Miyabenol C Not AvailablePHUB000342342680.20463261C42H32O9PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableRKFYYCKIHVEWHX-ZSIDMBOMSA-N5-{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-diol680.7091.10e-03 g/l5.95-5.79InChI=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/s1OC1=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=C1-4.9048470818213378.42129146856062Show Entry
Antheraxanthin Not AvailablePHUB000343343584.422945663C40H56O3TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableOFNSUWBAQRCHAV-OYQUVCAXSA-N640-03-9(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-ol584.8856.58e-04 g/l8.37-5.95InChI=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/s1C\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-1.08950657990102115.139684034106129Bell pepper (Capsicum annuum, mild varieties) / PaprikaShow Entry
Astaxanthin Not AvailablePHUB000344344596.386560154C40H52O4TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableMQZIGYBFDRPAKN-UWFIBFSHSA-N472-61-7(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-one596.8526.67e-04 g/l7.40-5.95InChI=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/s1C\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-3.510568819413165513.071697897767281Crustaceans / Pink salmonShow Entry
Canthaxanthin Not AvailablePHUB000345345564.396730914C40H52O2TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableFDSDTBUPSURDBL-DKLMTRRASA-N514-78-32,4,4-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-one564.8544.61e-04 g/l8.71-6.09InChI=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-4.450363810038525Common mushroomShow Entry
Capsanthin Not AvailablePHUB000346346584.422945663C40H56O3TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableVYIRVAXUEZSDNC-RDJLEWNRSA-N465-42-9(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-one584.8856.77e-04 g/l8.20-5.94InChI=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/s1C\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-1.08971870518776515.207250975510318Bell pepper (Capsicum annuum, mild varieties) / PaprikaShow Entry
Capsorubin Not AvailablePHUB000347347600.417860283C40H56O4TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableGVOIABOMXKDDGU-YUURSNASSA-N470-38-2(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-dione600.8847.28e-04 g/l7.43-5.92InChI=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/s1C\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-2.70814842331178714.906220979846339Bell pepper (Capsicum annuum, mild varieties) / PaprikaShow Entry
Carotene 5,6-epoxide (beta-) Not AvailablePHUB000348348552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot Available5,6-Epoxy-beta-caroteneRVCRIPILOFSMFG-KPAHKPAYSA-N2,2,6-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]heptane552.8872.46e-04 g/l9.83-6.35InChI=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-4.2822405371219325Apple / Mango / Papaya / Sweet orangeShow Entry
Carotene-alpha α-carotene PHUB000349349536.438201803C40H56TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableCarotene ((6'R)-beta,epsilon-); β,ε-caroteneANVAOWXLWRTKGA-JLTXGRSLSA-N432-70-21,3,3-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-ene536.8883.07e-04 g/l9.79-6.24InChI=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)CAvocado / Banana / Bell pepper (Capsicum annuum, mild varieties) / Broccoli / Carrot / Common pea / TomatoShow Entry
Carotene-beta β-CarotenePHUB000350350536.438201803C40H56TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableCaroteneOENHQHLEOONYIE-KBPBZLIPSA-N7235-40-71,3,3-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-ene536.8883.91e-04 g/l9.72-6.14InChI=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)CApricot / 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 / WatermelonRetinalShow Entry
Carotene-gamma Not AvailablePHUB000351351536.438201803C40H56TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableHRQKOYFGHJYEFS-BXOLYSJBSA-N472-93-52-[(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-ene536.8883.77e-04 g/l9.59-6.15InChI=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)CApricot / Bell pepper (Capsicum annuum, mild varieties) / Carrot / Common persimmon / Corn / TomatoShow Entry
Carotene-zeta Not AvailablePHUB000352352540.469501932C40H60TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableBIWLELKAFXRPDE-WTXAYMOSSA-N72746-33-9(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-undecaene540.923.37e-04 g/l9.38-6.21InChI=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)CApple / Carrot / Corn / Papaya / Sweet orange / Tomato / Vaccinium (Blueberry, Cranberry, Huckleberry)Show Entry
Crocetin Not AvailablePHUB000353353328.167459253C20H24O4TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailablePANKHBYNKQNAHN-MQQNZMFNSA-N27876-94-4(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid328.4085.58e-03 g/l4.54-4.77InChI=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)=O4.405565118834184SaffronShow Entry
Crocin Not AvailablePHUB000354354976.378752941C44H64O24TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableCrocetin digentiobioside; Crocin-alphaSEBIKDIMAPSUBY-RTJKDTQDSA-Nbis[(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-heptaenedioate976.9725.67e-01 g/l-0.02-3.24InChI=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/s1C\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-3.678613072130494411.668685014311508SaffronShow Entry
Cryptoxanthin-alpha Not AvailablePHUB000355355552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableORAKUVXRZWMARG-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-ol552.8875.14e-04 g/l9.10-6.03InChI=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/s1C\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-1.391565078538058718.21727233987641Apricot / Avocado / Corn / GrapefruitShow Entry
Cryptoxanthin-beta Not AvailablePHUB000356356552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableCaricaxanthin; Cryptoxanthin; CryptoxantholDMASLKHVQRHNES-FKKUPVFPSA-N472-70-8(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-ol552.8875.03e-04 g/l9.08-6.04InChI=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/s1C\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-1.08978485686070518.907213404525137Apricot / 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 / WatermelonShow Entry
Echinenone Not AvailablePHUB000357357550.417466359C40H54OTerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableQXNWZXMBUKUYMD-QQGJMDNJSA-N2,4,4-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-one550.8714.61e-04 g/l9.22-6.08InChI=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-4.751393805702507AlgaeShow Entry
Flavoxanthin Not AvailablePHUB000358358584.422945663C40H56O3TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableJRHJXXLCNATYLS-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-ol584.8857.82e-04 g/l8.13-5.87InChI=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/s1C\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=C1-1.390995390904428615.128958926789299Elderberry / European plumShow Entry
Fucoxanthin Not AvailablePHUB000359359658.423339588C42H58O6TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableSJWWTRQNNRNTPU-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 acetate658.925.75e-04 g/l7.54-6.06InChI=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-2.73717575606949114.037805745956275AlgaeShow Entry
Lactucaxanthin Not AvailablePHUB000360360568.428031043C40H56O2TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableBIPAHAFBQLWRMC-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-ol568.8868.14e-04 g/l8.31-5.84InChI=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/s1C\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-1.090535082874077418.21727233987641LettuceShow Entry
Lutein Not AvailablePHUB000361361568.428031043C40H56O2TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot Available(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL; Xanthophyll; β,ε-Carotene-3,3'-diolKBPHJBAIARWVSC-RTIVXWJOSA-N127-40-2(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-ol568.8867.32e-04 g/l8.29-5.89InChI=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/s1C\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-0.913943529172148218.21727233987641Apricot / 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 AvailablePHUB000362362584.422945663C40H56O3TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableTaraxanthinDYUUPIKEWLHQGQ-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-ol584.8858.24e-04 g/l8.39-5.85InChI=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/s1C\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-1.391007741482224615.139684034106129GrapeShow Entry
Lycopene Not AvailablePHUB000363363536.438201803C40H56TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot Availableall-trans lycopeneOAIJSZIZWZSQBC-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-tridecaene536.8883.97e-04 g/l9.16-6.13InChI=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)CCherry tomato / Fig / Guava / Ketchup / Mango / Papaya / Persimmon / Pineapple / Pumpkin / Tomato / tomato sauce / WatermelonShow Entry
Lycoxanthin Not AvailablePHUB000364364552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableIFTRFNLCKUZSNG-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-ol552.8874.71e-04 g/l8.76-6.07InChI=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-2.07970681632634516.6440173380742TomatoShow Entry
Mutatochrome Not AvailablePHUB000365365552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot Availablecarotene 5,8-epoxide (beta-)GFPJSSAOISEBQL-FZKBJVJCSA-N4,4,7a-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-benzofuran552.8873.22e-04 g/l9.72-6.24InChI=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=C1-4.272741089576406Papaya / Sweet orange / TomatoShow Entry
Neoxanthin Not AvailablePHUB000366366600.417860283C40H56O4TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailablePGYAYSRVSAJXTE-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-diol600.8848.77e-04 g/l7.85-5.84InChI=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-2.737702203481980214.00512491956402Apple / Bell pepper (Capsicum annuum, mild varieties) / Common pea / Corn salad / Endive / European plum / Leek / Peach / Rocket salad / SpinachShow Entry
Physalien Not AvailablePHUB0003673671044.887362215C72H116O4TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableXACHQDDXHDTRLX-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 hexadecanoate1045.7166.15e-05 g/l11.01-7.23InChI=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/s1CCCCCCCCCCCCCCCC(=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)C1-6.741231015513359GroundcherryShow Entry
Rubixanthin Not AvailablePHUB000368368552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot Availablecarotene (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-ol552.8875.23e-04 g/l8.92-6.02InChI=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/s1CC(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-1.08978485686070518.907213404525137Mandarin orange (Clementine, Tangerine)Show Entry
Violaxanthin Not AvailablePHUB000369369600.417860283C40H56O4TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableZeaxanthin diepoxideSZCBXWMUOPQSOX-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-ol600.8845.68e-04 g/l8.33-6.02InChI=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/s1C\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-2.737702203481980214.838654038442145Algae / Bell pepper (Capsicum annuum, mild varieties) / Common cabbage / Common pea / Corn salad / Endive / Leek / Lettuce / Mango / Paprika / Peach / Rocket salad / SpinachShow Entry
Zeaxanthin Not AvailablePHUB000370370568.428031043C40H56O2TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot Available(3R,3'R)-dihydroxy-β,β-carotene; (3R,3'R)-β,β-carotene-3,3'-diol; anchovyxanthin; β,β-carotene-3,3'-diolJKQXZKUSFCKOGQ-PWPFSTEPSA-N144-68-3(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-ol568.8866.49e-04 g/l8.30-5.94InChI=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/s1C\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-0.788754861196723718.907213404525137Algae / Apricot / Avocado / Bell pepper (Capsicum annuum, mild varieties) / Carrot / Celeriac / Corn / Kale / Lettuce / SpinachShow Entry
6-Geranylnaringenin Not AvailablePHUB000371371408.193674002C25H28O5PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot Available5,7,4'-Trihydroxy-6-geranylflavanone; Bonannione A; MimuloneXYIQIBWIEGCVQY-FRKPEAEDSA-N6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one408.4943.39e-03 g/l4.84-5.08InChI=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-4.9505865077092277.674424725599705BeerShow Entry
6-Prenylnaringenin   Not AvailablePHUB000372372340.131073744C20H20O5PolyphenolsFlavonoidsMiscellaneous flavonoids(Poly)phenol metabolitesFlavonoid metabolitesNot Available5,7,4'-Trihydroxy-6-prenylflavanoneYHWNASRGLKJRJJ-UHFFFAOYSA-N68236-13-55,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one340.3751.53e-02 g/l3.17-4.35InChI=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,8,10H2,1-2H3CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1O)C1=CC=C(O)C=C1-4.9505865068213827.674426236151494BeerShow Entry
8-Prenylnaringenin   Not AvailablePHUB000373373340.131073744C20H20O5PolyphenolsFlavonoidsMiscellaneous flavonoids(Poly)phenol metabolitesFlavonoid metabolitesNot Available5,7,4'-Trihydroxy-8-prenylflavanone; IsobavachinLPEPZZAVFJPLNZ-SFHVURJKSA-N(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one340.3751.55e-02 g/l3.23-4.34InChI=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/s1CC(C)=CCC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1-4.9607171161132417.690620154617847BeerShow Entry
6,8-Diprenylnaringenin Not AvailablePHUB000374374408.193674002C25H28O5PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableLonchocarpol A; SenegalenseinHCNLDGTUMBOHKT-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one408.4945.75e-03 g/l4.50-4.85InChI=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,11-13H2,1-4H3CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C(CC=C(C)C)=C1O-4.9610777274463987.50827130496677Show Entry
Betagarin Not AvailablePHUB000375375328.094688235C18H16O6PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableIHPVFYLOGNNZLA-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-one328.324.62e-02 g/l2.20-3.85InChI=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/s1COC1=CC=CC=C1[C@@H]1CC(=O)C2=C(OC)C3=C(OCO3)C=C2O1-4.27682026595119115.009771231210175Show Entry
Didymin Not AvailablePHUB000376376594.194855775C28H34O14PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableIsosakuranetin 7-rutinosideRMCRQBAILCLJGU-SMCKTMTRSA-N5-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-one594.5662.01e+00 g/l-0.11-2.47InChI=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/s1COC1=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=C2O1-3.6121823516836618.638830526896756Orange juiceShow Entry
Eriocitrin Not AvailablePHUB000377377596.17412033C27H32O15PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableEriodictyol 7-O-rutinosideOMQADRGFMLGFJF-GDRLQRQZSA-N2-(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-one596.5383.53e+00 g/l-0.35-2.23InChI=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/s1C[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-3.64868599429711668.536076051024976Lemon / LimeDihydrocaffeic acid / Dihydrocaffeic acid glucuronide / Eriodictyol-7-glucuronide / Hesperetin / Hesperetin glucuronide / Homoeriodictyol / Homoeriodictyol glucuronide / EriodictyolShow Entry
Eriodictyol   Not AvailablePHUB000378378288.063388106C15H12O6PolyphenolsFlavonoidsFlavanones(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)5,7,3',4'-TetrahydroxyflavanoneSBHXYTNGIZCORC-ZDUSSCGKSA-N(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one288.2553.66e-01 g/l2.15-2.90InChI=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/s1OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC=C(O)C(O)=C1-4.9502355524358617.847641383059947Dihydrocaffeic acid / Dihydrocaffeic acid glucuronide / Eriodictyol-7-glucuronide / Hesperetin glucuronide / Homoeriodictyol / Homoeriodictyol glucuronide / Phloroglucinol / HesperetinShow Entry
Eriodictyol 7-O-glucoside Not AvailablePHUB000379379450.116211528C21H22O11PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableRAFHNDRXYHOLSH-MMQMLBMASA-N2-(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-one450.3961.77e+00 g/l0.00-2.40InChI=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/s1OC[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-2.98109234375865748.536153776183703Show Entry
Hesperetin   5,7,3'-Trihydroxy-4'-methoxyflavanonePHUB000380380302.079038171C16H14O6PolyphenolsFlavonoidsFlavanones(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)4'-Methyleriodictyol; 5,7,3'-Trihydroxy-4'-methoxyflavanoneAIONOLUJZLIMTK-UHFFFAOYSA-N520-33-25,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one302.2821.38e-01 g/l2.52-3.34InChI=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,7H2,1H3COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1-4.6186629158932787.8617017146792705Lemon / Lime / Orange juice / Sweet orange3-(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 / HesperetinShow Entry
Hesperidin Not AvailablePHUB000381381610.189770395C28H34O15PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableCiratin; Hesperetin 7-O-rutinosideQUQPHWDTPGMPEX-LLHRBZKSSA-N5-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-one610.5652.69e+00 g/l-0.27-2.36InChI=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/s1COC1=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=C2O1-3.6121823516836618.609445995469542Grapefruit juice / Orange juice / Sweet orange3-(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 glucuronideShow Entry
Isosakuranetin Not AvailablePHUB000382382286.084123551C16H14O5PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot Available4'-Methylnaringenin; CitrofoliolHMUJXQRRKBLVOO-UHFFFAOYSA-N5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one286.2838.79e-02 g/l2.95-3.51InChI=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,8H2,1H3COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1-4.5820321725516247.866812009334595Show Entry
Isosakuranin Not AvailablePHUB000383383448.136946973C22H24O10PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableKEEWIHDTSNESJZ-NKGQIIMOSA-N5-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-one448.4241.02e+00 g/l0.47-2.64InChI=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/s1COC1=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=C2O1-2.98109234375865748.638942781741276Show Entry
Isoxanthohumol   Not AvailablePHUB000384384354.146723808C21H22O5PolyphenolsFlavonoidsMiscellaneous flavonoids(Poly)phenol metabolitesFlavonoid metabolitesNot Available5-Methyl-8-prenylnaringenin; 7,4'-Dihydroxy-5-methoxy-8-prenylflavanoneYKGCBLWILMDSAV-UHFFFAOYSA-N70872-29-67-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one354.4021.42e-02 g/l3.25-4.40InChI=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,9,11H2,1-3H3COC1=C2C(=O)CC(OC2=C(CC=C(C)C)C(O)=C1)C1=CC=C(O)C=C1-4.6260746483382537.6644544444732565Beer8-PrenylnaringeninShow Entry
Liquiritin Not AvailablePHUB000385385418.126382288C21H22O9PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableLiquiritigenin 4'-O-glucosideDEMKZLAVQYISIA-UZQFATADSA-N7-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-one418.3989.79e-01 g/l0.43-2.63InChI=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/s1OC[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-2.9810923436864947.7979583436037885Show Entry
Liquiritigenin Not AvailablePHUB000386386256.073558866C15H12O4PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot Available7,4'-DihydroxyflavanoneFURUXTVZLHCCNA-UHFFFAOYSA-N7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one256.2571.33e-01 g/l2.79-3.28InChI=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,8H2OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2-4.9399495256459757.788865319898535LiquoriceShow Entry
Naringenin   4',5,7-trihydroxyflavan-4-onePHUB000387387272.068473486C15H12O5PolyphenolsFlavonoidsFlavanones(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)5,7,4'-TrihydroxyflavanoneFTVWIRXFELQLPI-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one272.2562.14e-01 g/l2.47-3.11InChI=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,7H2OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1-4.9502280811255027.856156114596552Cherry tomato / Grapefruit / Grapefruit juice / Sweet orange / Tomato3-Phenylpropionic acid / Naringenin-4'-glucuronide / Naringenin-7-glucuronide / Naringenin-diglucuronide / Naringenin-sulfate / Naringenin-sulfoglucuronide / Coumaric acid (p-) / Phloroglucinol / Phloretic acid / Naringenin / Naringenin-glucuronideShow Entry
Prunin Not AvailablePHUB000388388434.121296908C21H22O10PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableNaringenin 7-O-glucosideDLIKSSGEMUFQOK-RGHIGTIISA-N5-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-one434.3971.53e+00 g/l0.17-2.45InChI=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/s1OC[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-2.98109234375865748.579384760542238Naringenin-4'-glucuronide / Naringenin-7-glucuronideShow Entry
Naringin Not AvailablePHUB000389389580.17920571C27H32O14PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableNaringenin 7-O-neohesperidoside; Naringenin 7-O-rhamnoglucosideDFPMSGMNTNDNHN-JJLSSNRUSA-N7-{[(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-one580.5394.06e+00 g/l-0.24-2.16InChI=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/s1C[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-2.9810925693394418.579343855596704Grapefruit / Grapefruit juice / Lemon / Lime / Sour orange / Sweet orange3-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-diglucuronideShow Entry
Naringenin 4'-O-glucoside Not AvailablePHUB000390390434.121296908C21H22O10PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableKSDSYIXRWHRPMN-UHFFFAOYSA-N5,7-dihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one434.3971.30e+00 g/l0.21-2.52InChI=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,7-8H2OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O-2.9810923436864947.866791850966711Show Entry
Naringin 6'-malonate Not AvailablePHUB000391391666.179599635C30H34O17PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableNaringenin 7-O-(6""-malonate-neohesperidoside)YCOQCRMFNLZUCL-UHFFFAOYSA-N3-[(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 acid666.5851.93e+00 g/l0.39-2.54InChI=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-3.612182629449073.3730318103290737Grapefruit juiceShow Entry
Narirutin Not AvailablePHUB000392392580.17920571C27H32O14PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableIsonaringin; Naringenin 7-O-rutinosideHXTFHSYLYXVTHC-TUURGLJWSA-N14259-46-25-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-one580.5393.08e+00 g/l-0.35-2.28InChI=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/s1C[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-3.6121823516836618.579286961223794Globe artichoke / Grapefruit / Grapefruit juice / Orange juice / Sweet orangeNaringenin-4'-glucuronide / Naringenin-7-glucuronide / Naringenin-diglucuronide / NaringeninShow Entry
Narirutin 4'-O-glucoside Not AvailablePHUB000393393742.232029132C33H42O19PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableKQUWJUNIYQVHCG-UHFFFAOYSA-N5-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-one742.685.04e+00 g/l-0.92-2.17InChI=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,8-10H2,1H3CC1OC(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-3.64868599429711668.638742099616142Show Entry
Neoeriocitrin Not AvailablePHUB000394394596.17412033C27H32O15PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableEriodictyol 7-O-neohesperidosideOBKKEZLIABHSGY-BEDUMGIKSA-N7-{[(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-one596.5384.42e+00 g/l-0.36-2.13InChI=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/s1C[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-3.612182629449078.536117144681361Show Entry
Neohesperidin Not AvailablePHUB000395395610.189770395C28H34O15PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableHesperetin 7-O-neohesperidosideARGKVCXINMKCAZ-NXNSLOOGSA-N7-{[(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-one610.5653.37e+00 g/l-0.27-2.26InChI=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/s1COC1=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=C2O1-2.9810925693394418.609506981435558Show Entry
Pinocembrin Not AvailablePHUB000396396256.073558866C15H12O4PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot Available5,7-Dihydroxyflavanone; DihydrochrysinURFCJEUYXNAHFI-UHFFFAOYSA-N5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one256.2571.88e-01 g/l2.85-3.14InChI=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,8H2OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1-4.9502279710569417.866812033519348Show Entry
Poncirin Not AvailablePHUB000397397594.194855775C28H34O14PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableCitrifolioside; Isosakuranetin 7-O-neohesperidosideNLAWPKPYBMEWIR-YZOWQMJMSA-N7-{[(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-one594.5662.32e+00 g/l-0.13-2.41InChI=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/s1COC1=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=C2O1-2.9810925693394418.63889578238621Show Entry
Sakuranetin Not AvailablePHUB000398398286.084123551C16H14O5PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot Available5,4'-Dihydroxy-7-methoxyflavanone; 7-MethylnaringeninDJOJDHGQRNZXQQ-UHFFFAOYSA-N5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one286.2838.83e-02 g/l2.86-3.51InChI=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,8H2,1H3COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1-4.6011410208483548.62401089215263Show Entry
Butin Not AvailablePHUB000399399272.068473486C15H12O5PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot Available7,3',4'-TrihydroxyflavanoneMJBPUQUGJNAPAZ-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one272.2561.88e-01 g/l2.55-3.16InChI=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,7H2OC1=CC2=C(C=C1)C(=O)CC(O2)C1=CC(O)=C(O)C=C1-4.9399569944214967.781562272391926Show Entry
Garbanzol Not AvailablePHUB000400400272.068473486C15H12O5PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot Available3,7,4'-TrihydroxyflavanoneVRTGGIJPIYOHGT-MLCCFXAWSA-N(3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one272.2566.99e-01 g/l1.40-2.59InChI=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/s1O[C@@H]1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1-4.0160867283995427.688456793199346Show Entry
Glabranin Not AvailablePHUB000401401324.136159124C20H20O4PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableDAWSYIQAGQMLFS-UHFFFAOYSA-N5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one324.3761.69e-02 g/l3.59-4.28InChI=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,9,11H2,1-2H3CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1-4.9607170060820087.697870499740829LiquoriceShow Entry
Eriodictyol-6-C-glucoside Not AvailablePHUB000402402450.116211528C21H22O11PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableFNJRUYGFVNGXTL-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one450.3963.18e+00 g/l-0.10-2.15InChI=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,4,6H2OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(CC2=O)C2=CC(O)=C(O)C=C2)C=C1O-2.97919262694037.421984550478682Rooibos teaEriodictyol-glucuronide / Eriodictyol sulfateShow Entry
Eriodictyol-8-C-glucoside Not AvailablePHUB000403403450.116211528C21H22O11PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableCMVYWFJFAHQVQP-GJNDOSSTSA-N2-(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-one450.3963.25e+00 g/l-0.17-2.14InChI=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/s1OC[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)=C1-2.9791926277055117.453718913332286Rooibos teaEriodictyol-glucuronide / Eriodictyol sulfateShow Entry
Betalamic acid Not AvailablePHUB000404404211.048072394C9H9NO5N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Available4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acidYQDKULBMDMPFLH-FSRBREEPSA-N(2S,4E)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid211.1734.72e+00 g/l0.53-1.65InChI=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])=O1.24886528650684973.688323342583959Show Entry
Betanin   Not AvailablePHUB000405405550.143488905C24H26N2O13N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)betanidin 5-O-beta-glucosideDHHFDKNIEVKVKS-FMOSSLLZSA-N7659-95-2(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-carboxylate550.4735.00e-01 g/l0.21-3.08InChI=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/s1OC[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-3.64839536588072872.4023261997458794Prickly pear / Red beet Juice / Swiss chardBetanin / 2,15,17-tridecarboxy-2,3-dehydro-neobetanin / 15-decarboxy-betanin / 2-decarboxy-betanin / 2,17-didecarboxy-betanin / 2,15,17-tridecarboxy-betanin / BetanidinShow Entry
Isobetanin   Not AvailablePHUB000406406550.143488905C24H26N2O13N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)isobetanidin 5-O-beta-glucosideDHHFDKNIEVKVKS-RYGANQNKSA-N15121-53-6(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-carboxylate550.4735.00e-01 g/l0.21-3.08InChI=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/s1OC[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-3.64839536588072872.4023261997458794Prickly pear / Swiss chardIsobetanin / IsobetanidinShow Entry
Betanidin   Not AvailablePHUB000407407388.090665483C18H16N2O8N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)XHJKHSXHWJCBLX-DGCLKSJQSA-N2181-76-2(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-carboxylate388.3325.19e-02 g/l0.49-3.93InChI=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/s1OC(=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)=O1.215723949320172.497539283971253Swiss chard15-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-betaninShow Entry
Isobetanidin   Not AvailablePHUB000408408389.097941936C18H17N2O8N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (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-ylium389.3394.73e-02 g/l0.86-3.95InChI=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)=O1.215723949320172.4975392839712525Swiss chardShow Entry
Neobetanin Not AvailablePHUB000409409548.127838841C24H24N2O13N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availableneobetanidin 5-O-beta-glucosideJGRJFJIJVQCUMW-KPIVEDDKSA-N71199-29-64-[(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 acid548.4571.14e+00 g/l-0.15-2.68InChI=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/s1OC[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-3.64839536588034942.73264840473829517-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 / NeobetaninShow Entry
2-decarboxy-betanin   Not AvailablePHUB000410410507.160936118C23H27N2O11N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (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-ylium507.4714.91e-01 g/l-0.89-3.04InChI=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-2.9810923549079083.4646944124372534Show Entry
2-decarboxy-isobetanin Not AvailablePHUB000411411507.160936118C23H27N2O11N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableLHFIVCHVGBRMCE-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-ylium507.4714.91e-01 g/l-0.89-3.04InChI=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-2.9810923549079083.4646944124372534Show Entry
2-decarboxy-neobetanin   Not AvailablePHUB000412412506.153659665C23H26N2O11N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)QEEUPPGOYYSBBM-BESWIXOSSA-N852290-56-34-[(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 acid506.4641.85e+00 g/l-1.32-2.44InChI=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/s1OC[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]1O7.1743732787364933.0088690944915584Show Entry
17-decarboxy-betanin   Not AvailablePHUB000413413507.160936118C23H27N2O11N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (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-ylium507.4717.87e-01 g/l-0.09-2.84InChI=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)=O8.1168564058800730.9196688749437765Show Entry
17-decarboxy-isobetanin   Not AvailablePHUB000414414507.160936118C23H27N2O11N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (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-ylium507.4717.87e-01 g/l-0.09-2.84InChI=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)=O8.1168564058800730.919668874943776517-decarboxy-isobetaninShow Entry
17-decarboxy-neobetanin   Not AvailablePHUB000415415504.138009601C23H24N2O11N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (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 acid504.4481.43e+00 g/l-0.22-2.55InChI=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-2.9810923549076982.9719514953526205Show Entry
15-decarboxy-betanin   Not AvailablePHUB000416416507.160936118C23H27N2O11N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (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-ylium507.4717.73e-01 g/l0.18-2.85InChI=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)=O1.72678177559865032.6697570829238555Show Entry
2,17-didecarboxy-betanin   Not AvailablePHUB000417417463.171106878C22H27N2O9N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (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-ylium463.4624.83e-01 g/l-1.66-3.01InChI=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=C128.2418271924709871.1987714631204307Show Entry
2,17-didecarboxy-isobetanin Not AvailablePHUB000418418463.171106878C22H27N2O9N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableXEDJMNDIFSUTPP-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-ylium463.4624.83e-01 g/l-1.66-3.01InChI=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=C128.2418271924709871.1987714631204307Show Entry
2,17-didecarboxy-neobetanin   Not AvailablePHUB000419419462.163830425C22H26N2O9N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)OUFNNXJRFIGQFM-RXHCNIIASA-N852290-55-24-[(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 acid462.4552.26e+00 g/l-0.81-2.31InChI=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/s1OC[C@H]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC=C4)C(O)=O)C3C=C2O)[C@H](O)[C@@H](O)[C@@H]1O7.2132322130450550.7047682477383252Show Entry
2,15,17-tridecarboxy-betanin   Not AvailablePHUB000420420419.181277638C21H27N2O7N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (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-ylium419.4535.45e-01 g/l-1.57-2.92InChI=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=C128.2541608317056688.940575060650726Show Entry
2,15,17-tridecarboxy-neobetanin   Not AvailablePHUB000421421416.158351121C21H24N2O7N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (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-triol416.433.32e+00 g/l0.16-2.10InChI=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/s1OC[C@H]1OC(OC2=C(O)C=C3N(CCC3=C2)\C=C\C2=CC=NC=C2)[C@H](O)[C@@H](O)[C@@H]1O5.16834766260448310.180576677922318Show Entry
Prebetanin Not AvailablePHUB000422422631.107580392C24H27N2O16SN-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availablebetanidin 5-O-(6'-sulfate)-beta-glucosideOZXPZOHWSFDUDY-RYGANQNKSA-O631.54InChI=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/s1O[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]1ORed beetrootShow Entry
Hylocerenin Not AvailablePHUB000423423694.185747643C30H34N2O17N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availablebetanidin 5-O-(6'-O-3''-hydroxy-3''-methyl-glutaryl)-beta-glucosideQKXXHWFHBPIWQB-WXZMGVIUSA-N403517-96-4(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-carboxylate694.5992.03e-01 g/l-0.34-3.57InChI=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/s1C[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-3.6789669117968832.383383511319388Show Entry
Isohylocerenin Not AvailablePHUB000424424694.185747643C30H34N2O17N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availableisobetanidin 5-O-(6'-O-3''-hydroxy-3''-methyl-glutaryl)-beta-glucosideQKXXHWFHBPIWQB-KVYXXMNBSA-N403517-97-5(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-carboxylate694.5992.03e-01 g/l-0.34-3.57InChI=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/s1C[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-3.6789669117968832.383383511319388Show Entry
Phyllocactin Not AvailablePHUB000425425650.159532894C28H30N2O16N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availablebetanidin 5-O-(6'-O-malonyl)-beta-glucosideDCGMVLYJFORYIG-VJCXAXFISA-N15167-85-8(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-carboxylate650.5461.97e-01 g/l0.16-3.55InChI=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/s1O[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-3.9582457504198762.3794438804598657Swiss chardShow Entry
Isophyllocactin Not AvailablePHUB000426426650.159532894C28H30N2O16N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availableisobetanidin 5-O-(6'-O-malonyl)-beta-glucosideDCGMVLYJFORYIG-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-carboxylate650.5461.97e-01 g/l0.16-3.55InChI=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/s1O[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-3.9582457504198762.3794438804598657Show Entry
Lampranthin II Not AvailablePHUB000427427726.190833023C34H34N2O16N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availablebetanidin 5-O-(6'-O-feruloyl)-beta-glucosideBRMDRKOAVZEJCS-WPUGSIMNSA-N32074-65-0(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-ylium726.6444.75e-02 g/l1.48-4.22InChI=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/s1COC1=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)=C1-3.6789670204752712.402326183809894Swiss chardShow Entry
Isolampranthin II Not AvailablePHUB000428428726.190833023C34H34N2O16N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availableisobetanidin 5-O-(6'-O-feruloyl)-beta-glucosideBRMDRKOAVZEJCS-YCVPHGRYSA-N33594-55-7(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-carboxylate726.6445.13e-02 g/l1.46-4.18InChI=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-3.6789670204752712.402326183809894Swiss chardShow Entry
Gomphrenin I Not AvailablePHUB000429429550.143488905C24H26N2O13N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availablebetanidin 6-O-beta-glucosideYUDKHXMQDKVDGU-FMOSSLLZSA-N17008-59-2(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-carboxylate550.4734.78e-01 g/l0.26-3.10InChI=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/s1OC[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-3.6483953660473842.402262015921291Prickly pearShow Entry
Isogomphrenin I Not AvailablePHUB000430430550.143488905C24H26N2O13N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availableisobetanidin 6-O-beta-glucosideYUDKHXMQDKVDGU-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-carboxylate550.4734.78e-01 g/l0.26-3.10InChI=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/s1OC[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-3.6483953660473842.402262015921291Show Entry
3-Methoxy-tyramine-betaxanthin Not AvailablePHUB000431431360.132136372C18H20N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableSBHOSQZNRDXQAX-WSESCXGKSA-N(2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid360.3668.05e-02 g/l2.19-3.65InChI=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)=O11.8081044650117873.8406675858868136Swiss chardShow Entry
glutamine-betaxanthin Not AvailablePHUB000432432339.106649899C14H17N3O7N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableVulgaxanthin IPDBJJFJKNSKTSW-IRFVBRLPSA-N904-62-1(2S,4E)-4-[(2Z)-2-{[(1S)-3-carbamoyl-1-carboxypropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid339.3042.58e-01 g/l-0.32-3.12InChI=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/s1NC(=O)CC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O8.5916940464178781.647127728943454Prickly pear / Swiss chardShow Entry
Glutamic acid-betaxanthin Not AvailablePHUB000433433340.090665483C14H16N2O8N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableVulgaxanthin IIHWOAHVAPMFFSAN-PVXSWLFQSA-N1047-87-6(2S)-4-[(1E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid340.2882.18e-01 g/l0.07-3.19InChI=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/s1OC(=O)CC[C@H](N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O)C(O)=O9.083041372535091.0768222473831235Swiss chardShow Entry
Asparagine-betaxanthin Not AvailablePHUB000434434325.090999835C13H15N3O7N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableVulgaxanthin IIIZVEXYBAPQJFYFJ-PXDRJJNMSA-N(2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid325.2773.54e-01 g/l-0.41-2.96InChI=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)=O8.2784194928740651.5685953684611578Swiss chardShow Entry
Leucine-betaxanthin Not AvailablePHUB000435435324.132136372C15H20N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableVulgaxanthin IVROSMOQADGQSNPU-FJDWGVDESA-N(2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid324.3331.60e-01 g/l1.44-3.31InChI=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)=O8.8178773589171531.8432833737188585Prickly pear / Swiss chardShow Entry
Isoleucine-betaxanthin Not AvailablePHUB000436436324.132136372C15H20N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableCPTLBLHJPWEWRB-JQJUSHLPSA-N(2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid324.3331.69e-01 g/l1.43-3.28InChI=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)=O8.7382886099936421.8382133928538051Prickly pear / Swiss chardShow Entry
Methionine sulfoxide-betaxanthin Not AvailablePHUB000437437358.083472102C14H18N2O7SN-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableMiraxanthin IKRWNKOCPQBHMPM-PVDTWJDUSA-N5296-79-7(2S,4E)-4-(2-{[(1S)-1-carboxy-3-methanesulfinylpropyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid358.378.37e-01 g/l0.16-2.63InChI=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)=O8.4212288694500631.4906699877011316Show Entry
Methionine-betaxanthin Not AvailablePHUB000438438342.088557482C14H18N2O6SN-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableOOEBWEUZBRBRQY-AIJRUOFWSA-N(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid342.371.41e-01 g/l0.74-3.39InChI=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)=O8.708230473530231.7636115798358285Show Entry
Aspartic acid-betaxanthin Not AvailablePHUB000439439326.075015419C13H14N2O8N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableMiraxanthin IIYHGOPYILBIAFGW-UIBMYNJFSA-N5375-63-3(2S,4E)-4-(2-{[(1S)-1,2-dicarboxyethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid326.2612.56e-01 g/l0.38-3.11InChI=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)=O8.5333442742689471.4632858317448012Show Entry
Tyramine-betaxanthin Not AvailablePHUB000440440330.121571688C17H18N2O5N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableMiraxanthin IIILWXJBFFPVPUUSL-JEUDWDASSA-N5589-85-5(4E)-4-[(2Z)-2-{[2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid330.349.78e-02 g/l2.17-3.53InChI=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)=O11.985247941080943.8453518439002035Swiss chardShow Entry
Dopamine-betaxanthin Not AvailablePHUB000441441346.116486308C17H18N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableMiraxanthin V; miraxanthin-VPDKFHZWVCCZUIF-YJHWCPSBSA-N5375-64-4(4E)-4-[(2Z)-2-{[2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid346.3397.64e-02 g/l2.22-3.66InChI=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)=O11.7069082363638463.839038610201701Swiss chardShow Entry
Histidine-betaxanthin Not AvailablePHUB000442442348.106984251C15H16N4O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableMuscaaurin VIIBSRYRWSRAZYVFS-MISNAGCKSA-N81943-08-0(2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(1H-imidazol-4-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid348.3151.30e-01 g/l0.61-3.43InChI=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)=O8.8147329549329131.5255074256837484Prickly pear / Swiss chardShow Entry
tyrosine-betaxanthin Not AvailablePHUB000443443374.111400928C18H18N2O7N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailablePortulacaxanthin IIXZCZKQZHJKYDQW-RFMXEPQUSA-N(2S)-4-[(1E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid374.3497.83e-02 g/l1.55-3.68InChI=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/s1OC(=O)[C@H](CC1=CC=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O8.8440797906486551.1149799475698086Swiss chardShow Entry
Glycine-betaxanthin Not AvailablePHUB000444444268.069536114C11H12N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailablePortulacaxanthin IIIZZZQMKRQWYRKFG-HVXFQPPXSA-N135545-99-2(2S,4E)-4-[(2Z)-2-[(carboxymethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid268.2254.01e-01 g/l0.44-2.83InChI=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/s1OC(=O)C\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O9.0396957188282721.5686698158662302Swiss chardShow Entry
γ-Aminobutyric acid-betaxanthin Not AvailablePHUB000445445296.100836243C13H16N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableICGRVJRPJJYWPZ-FDLAANOMSA-N(2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid296.2792.60e-01 g/l0.78-3.06InChI=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/s1OC(=O)CCC\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O10.3446994129820473.6902941452743003Prickly pear / Swiss chardShow Entry
Histamine-betaxanthin Not AvailablePHUB000446446304.117155011C14H16N4O4N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableNKVDSHYVFXEPFV-MSLONMJQSA-N(2S,4E)-4-[(2Z)-2-{[2-(1H-imidazol-5-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid304.3062.00e-01 g/l0.74-3.18InChI=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)=O10.086576861485443.8475489631925996Swiss chardShow Entry
Proline-betaxanthin Not AvailablePHUB000447447308.100836243C14H16N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableIndicaxanthinRJIIQBYZGJSODH-QWRGUYRKSA-N2181-75-1(2S)-2-carboxy-1-{2-[(2S)-2-carboxy-6-carboxylato-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium308.291.17e-01 g/l0.00-3.49InChI=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/s1OC(=O)[C@@H]1CCC[N+]1=CC=C1C[C@H](NC(=C1)C([O-])=O)C(O)=O1.26762195740052073.0557610656876015Prickly pear / Swiss chardProline-betaxanthinShow Entry
Phenylalanine-betaxanthin Not AvailablePHUB000448448358.116486308C18H18N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableHAMXRPQAHZQQOG-KBBYHXIASA-N(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-phenylethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid358.354.39e-02 g/l1.82-3.91InChI=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)=O8.6245918938694951.8123627226118437Prickly pear / Swiss chardShow Entry
Serine-betaxantin Not AvailablePHUB000449449298.080100799C12H14N2O7N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableFPSPMXPRFYBHKR-UQXOTDKOSA-N(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-hydroxyethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid298.2515.71e-01 g/l-0.20-2.72InChI=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/s1OC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O7.7634362068164641.5129385509061863Swiss chardShow Entry
Valine-betaxanthin Not AvailablePHUB000450450310.116486308C14H18N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableOFCWWHRZBKKYLH-NUYXRTHPSA-N(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-methylpropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid310.3062.04e-01 g/l1.20-3.18InChI=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/s1CC(C)[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O8.6952917907759751.7716651058866018Prickly pear / Swiss chardShow Entry
Arginine-betaxanthin Not AvailablePHUB000451451367.149183416C15H21N5O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableYAQNIUGMDIKWBA-GOEHPVLMSA-N(2S,4E)-4-[(2Z)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid367.3621.20e-01 g/l-0.37-3.49InChI=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)=O12.1635127473091061.4057599264666296UllucoShow Entry
Lysine-betaxanthin Not AvailablePHUB000452452339.143035408C15H21N3O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailablePXXNEQRBAYASTO-GTFOEFGDSA-N(2S,4E)-4-[(2Z)-2-[(5-amino-1-carboxypentyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid339.3481.56e-01 g/l-2.08-3.34InChI=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)=O10.22347285454051.5709167659923273Show Entry
Threonine-betaxanthin Not AvailablePHUB000453453312.095750863C13H16N2O7N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableQRPJLYZEYIAPNC-OUMWIEETSA-N(2S,4E)-4-[(2Z)-2-[(1-carboxy-2-hydroxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid312.2784.44e-01 g/l0.30-2.85InChI=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)=O7.7384973243120421.588439160224744Show Entry
Tryptophan-betaxanthin Not AvailablePHUB000454454397.127385344C20H19N3O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableARKIQAJOXYYWTM-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 acid397.3872.16e-02 g/l2.25-4.26InChI=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/s1OC(=O)[C@H](CC1=CNC2=CC=CC=C12)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O8.6917239346804571.9130260870974072Swiss chardShow Entry
Ethanolamine-betaxanthin Not AvailablePHUB000455455254.090271559C11H14N2O5N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableNNZFPQMVIVEAPP-TUKBYBJDSA-N(2S,4E)-4-[(2E)-2-[(2-hydroxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid254.2425.86e-01 g/l0.09-2.64InChI=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)=O9.5419271613242073.7032211031752826Show Entry
5-Hydroxynorvaline-betaxanthin Not AvailablePHUB000456456326.111400928C14H18N2O7N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableHumilixanthinRVPIQBBRHBAQKG-CFJJVPNFSA-N(2R,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-4-hydroxybutyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid326.3052.85e-01 g/l0.34-3.06InChI=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/s1OCCC[C@H](\N=C/C=C1\C[C@@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O8.6704761003752641.6970416578804552Common beetrootShow Entry
Phytoene Not AvailablePHUB000457457544.500802061C40H64TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailablePhytoene (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-nonaene544.9523.17e-04 g/l9.60-6.23InChI=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)CApricot / Bell pepper (Capsicum annuum, mild varieties) / Carrot / Grapefruit / Orange juice / Sweet orange / Tomato / WatermelonShow Entry
Phytofluene Not AvailablePHUB000458458542.485151996C40H62TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableOVSVTCFNLSGAMM-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-decaene542.9363.55e-04 g/l9.56-6.19InChI=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)CApricot / Carrot / Grapefruit / Orange juice / Tomato / tomato sauceShow Entry
Neurosporene Not AvailablePHUB000459459538.453851868C40H58TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableATCICVFRSJQYDV-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-dodecaene538.9043.66e-04 g/l9.28-6.17InChI=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)CShow Entry
Lycopene (tetra-cis) Not AvailablePHUB000460460536.438201803C40H56TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableProlycopeneOAIJSZIZWZSQBC-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-tridecaene536.8883.97e-04 g/l9.16-6.13InChI=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)CShow Entry
Anhydrolutein I Not AvailablePHUB000461461550.417466359C40H54OTerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableUIUSQYGQZRBKCC-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-ol550.8715.77e-04 g/l8.96-5.98InChI=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/s1C\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-1.08978485686070518.907213404525137Show Entry
Zeaxanthin (meso) Not AvailablePHUB000462462568.428031043C40H56O2TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableJKQXZKUSFCKOGQ-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-ol568.8866.49e-04 g/l8.30-5.94InChI=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-0.788754861196723718.907213404525137Show Entry
Zeinoxanthin Not AvailablePHUB000463463552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableNBZANZVJRKXVBH-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-ol552.8875.35e-04 g/l9.19-6.01InChI=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/s1C\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-1.08978485686070518.907213404525137Show Entry
carotenal (beta-apo-8') Not AvailablePHUB000464464416.307915908C30H40OTerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableE160eDFMMVLFMMAQXHZ-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-octaenal416.6498.33e-04 g/l7.97-5.70InChI=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-4.168847587359038Show Entry
Bixin Not AvailablePHUB000465465394.214409446C25H30O4TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableRAFGELQLHMBRHD-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 acid394.5111.44e-03 g/l6.00-5.44InChI=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-6.7997044909210084.766566942743599Show Entry
Norbixin Not AvailablePHUB000466466380.198759382C24H28O4TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableZVKOASAVGLETCT-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 acid380.4842.09e-03 g/l5.52-5.26InChI=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)=O4.465536947078439Show Entry
Carotene-delta Not AvailablePHUB000467467536.438201803C40H56TerpenoidsCarotenoidsNot AvailableNot AvailableNot AvailableNot AvailableWGIYGODPCLMGQH-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-ene536.8883.39e-04 g/l9.50-6.20InChI=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/s1CC(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)CShow Entry
Avenasterol (delta5-) Not AvailablePHUB000468468412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot Available29-Isofucosterol; IsofucosterolOSELKOCHBMDKEJ-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-ol412.7027.48e-05 g/l7.60-6.74InChI=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/s1C\C=C(\CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C-1.39724377029262918.20428950550382Almond / Apricot / Brazil nut / Cashew nut / Chocolate / Common hazelnut / Common walnut / Common wheat / Flaxseed / Macadamia nut / Oat / Peanut / Pecan nut / Pine nut / Pistachio / Poppy / Sesame / SunflowerShow Entry
Avenasterol (delta7-) Not AvailablePHUB000469469412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableMCWVPSBQQXUCTB-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-ol412.7029.25e-05 g/l7.62-6.65InChI=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)C2-1.328358370360797718.361777845540015Peanut butterShow Entry
Brassicasterol Not AvailablePHUB000470470398.354866101C28H46OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableOILXMJHPFNGGTO-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-ol398.6753.47e-05 g/l6.48-7.06InChI=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/s1CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C-1.39724377029262918.20428950550382Alfalfa / Apple / Broccoli / Brussel sprouts / Cauliflower / Common beetroot / Dill / European plum / Parsley / Pepper / Rapeseed / Spinach / Vaccinium (Blueberry, Cranberry, Huckleberry)Show Entry
Campestanol Not AvailablePHUB000471471402.38616623C28H50OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableARYTXMNEANMLMU-MATPTPAVSA-N(7S,9aS,11aR)-1-[(2R,5R)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol402.7071.31e-05 g/l6.86-7.49InChI=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/s1CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C-1.356956249141365618.296396321121705Almond / 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 / TomatoShow Entry
Campesterol Not AvailablePHUB000472472400.370516166C28H48OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot Available(24R)ergost-5-en-3β-ol; campest-5-en-3β-ol; CampesterinSGNBVLSWZMBQTH-PODYLUTMSA-N474-62-4(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-ol400.6912.19e-05 g/l6.81-7.26InChI=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-1.39724377029262918.20428950550382Alfalfa / 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 AvailablePHUB000473473412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableStigmastadienolGHGKPLPBPGYSOO-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-ol412.7021.35e-04 g/l7.56-6.49InChI=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/s1CC[C@@H](CC[C@@H](C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C)C(C)=C-1.39724377029262918.20428950550382Olive oil / PeanutShow Entry
Cycloartenol Not AvailablePHUB000474474426.38616623C30H50OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableONQRKEUAIJMULO-XZVQXXDYSA-N469-38-5426.729InChI=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)CFlaxseed / Peanut / RiceShow Entry
Dihydrobrassicasterol Not AvailablePHUB000475475400.370516166C28H48OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableEpicampesterolSGNBVLSWZMBQTH-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-ol400.6912.19e-05 g/l6.81-7.26InChI=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/s1CC(C)[C@@H](C)CC[C@@H](C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C-1.39724377029262918.20428950550382Soy beanShow Entry
Ergosterol Not AvailablePHUB000476476396.339216037C28H44OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableErgosterin; Provitamin D2DNVPQKQSNYMLRS-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-ol396.6591.56e-04 g/l7.39-6.41InChI=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/s1CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C-1.368149708659692518.270805421445605Common mushroomShow Entry
Fucosterol Not AvailablePHUB000477477412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableFucosterinOSELKOCHBMDKEJ-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-ol412.7027.48e-05 g/l7.60-6.74InChI=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/s1C\C=C(\CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C-1.39724377029262918.20428950550382CoconutShow Entry
Sitostanol-beta Not AvailablePHUB000478478416.401816294C29H52OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableDihydrositosterol; Fucostanol; StigmastanolLGJMUZUPVCAVPU-REUBFNFGSA-N(7S,9aS,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol416.7341.14e-05 g/l7.23-7.56InChI=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/s1CC[C@H](CC[C@@H](C)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C-1.356956249141365618.296396321121705Almond / 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 / TomatoShow Entry
Sitosterol-beta SitosterolPHUB000479479414.38616623C29H50OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot 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-SitosterinKZJWDPNRJALLNS-UIKPJUSWSA-N83-46-5(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-ol414.7181.84e-05 g/l7.27-7.35InChI=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/s1CC[C@H](CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C-1.39724377029262918.20428950550382Alfalfa / 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 AvailablePHUB000480480412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableBessisterol; Chondrillasterol; Spinasterin-alphaJZVFJDZBLUFKCA-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-ol412.7023.40e-05 g/l7.46-7.08InChI=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)C2-1.328358370360797718.361777845540015Alfalfa / Peanut butter / SpinachShow Entry
Stigmasterol Not AvailablePHUB000481481412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableStigmasterinHCXVJBMSMIARIN-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-ol412.7022.73e-05 g/l6.95-7.18InChI=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/s1CC[C@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C-1.39724377029262918.20428950550382Alfalfa / 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 / TomatoShow Entry
Citrostadienol Not AvailablePHUB000482482426.38616623C30H50OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableLPZCCMIISIBREI-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-ol426.7297.56e-05 g/l7.85-6.75InChI=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-1.067729051822981418.957638198850066Show Entry
Cyanidin Not AvailablePHUB000483483287.055014494C15H11O6PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableVEVZSMAEJFVWIL-UHFFFAOYSA-O2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium287.2464.89e-02 g/l2.41-3.82InChI=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+1OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1-5.8714693551345866.009911357059808Acerola / Apple / Bilberry3-(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-sulfateShow Entry
Cyanidin 3,5-O-diglucoside Not AvailablePHUB000498498611.160661338C27H31O16PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableCyanidin 3-O-glucoside-5-O-glucoside; CyaninRDFLLVCQYHQOBU-PKICTZKZSA-O20905-74-22-(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-ylium611.5281.34e+00 g/l-0.18-2.68InChI=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/s1OC[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-3.6483954110345166.648193800752229Elderberry / Pomegranate juicePeonidin 3-glucoside / Cyanidin 3,5-O-diglucosideShow Entry
Cyanidin 3-O-arabinoside Not AvailablePHUB000499499419.097273232C20H19O10PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)chromenylium-KUCVMQMKRICXJC-FEUVXWNVSA-O2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium419.3614.56e-01 g/l1.37-3.00InChI=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/s1O[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-3.52659856908344036.388332879836749American cranberry / Cranberry / Cranberry juiceCyanidin 3-O-arabinosideShow Entry
Cyanidin 3-O-diglucoside Not AvailablePHUB000500500611.160661338C27H31O16PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableSXYMMDGPXYVCER-YWXHFWPTSA-O3-{[(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-ylium611.5281.91e+00 g/l0.09-2.53InChI=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/s1OC[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-3.648692264801956.388326655813534Show Entry
Cyanidin 3-O-diglucoside-5-O-glucoside Not AvailablePHUB000501501773.21348476C33H41O21PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableLOXRHOFBKUTJEZ-KVGMNMRRSA-O3-{[(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-ylium773.6695.81e+00 g/l-0.63-2.14InChI=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/s1OC[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-3.67862284411839956.648190543120489Show Entry
Cyanidin 3-O-galactoside Not AvailablePHUB000502502449.107837916C21H21O11PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableRKWHWFONKJEUEF-KKKDIUQISA-O2-(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-ylium449.3876.04e-01 g/l0.98-2.90InChI=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/s1OC[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-2.98109237992802626.388329617449456American cranberry / Apple / Cranberry juice / StrawberryShow Entry
Cyanidin 3-O-glucoside Not AvailablePHUB000503503449.107837916C21H21O11PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl β-D-glucopyranoside; Cyanidin 3-glucoside; cyanidin 3-O-β-D-glucoside; KuromaninRKWHWFONKJEUEF-UNJWAJPSSA-O7084-24-42-(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-ylium449.3876.04e-01 g/l0.98-2.90InChI=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/s1OC[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-2.98109237992802626.388329617449456Blackberry / Blackcurrant / Elderberry / European plum / Lettuce / Olive, black / Peach / Pomegranate juice / Red raspberry / Strawberry / Sweet cherry2-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-glucosideShow Entry
Cyanidin 3-O-rutinoside Not AvailablePHUB000504504595.165746718C27H31O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyran; Cyanidin 3-O-rhamnosylglucoside; Cyanidin 3-rhamnoglucosideUSNPULRDBDVJAO-NNWGXVDZSA-O2-(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-ylium595.5298.95e-01 g/l0.66-2.85InChI=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/s1CC1O[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-3.6764969324490436.3883291566430795Blackberry / Blackcurrant / European plum / Olive, black / Peach / Redcurrant / Strawberry / Sweet cherryIsopeonidin 3-rutinoside / Peonidin 3-rutinoside / Cyanidin 3-O-rutinosideShow Entry
Pelargonidin Not AvailablePHUB000505505271.060099874C15H11O5PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableXVFMGWDSJLBXDZ-UHFFFAOYSA-O3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium271.2473.10e-02 g/l2.94-4.00InChI=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+1OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O-5.58018485847596156.0316862465563394Acerola / Strawberry3-(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 / PelargonidinShow Entry
Pelargonidin 3-O-glucoside Not AvailablePHUB000506506433.112923296C21H21O10PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available3-(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-glucopyranosideABVCUBUIXWJYSE-UNJWAJPSSA-O18466-51-85,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium433.3884.61e-01 g/l1.13-3.01InChI=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/s1OC[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-2.98109237992802626.396818378835825Strawberry3-(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-glucosideShow Entry
1,2,2'-Triferuloylgentiobiose Not AvailablePHUB000507507870.258243881C42H46O20PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableKHUQBGCNTVZZRF-ZOWBABNGSA-N6-{[(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-enoate870.814.53e-02 g/l2.76-4.28InChI=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-2.9810840693849999.3900653589517BroccoliShow Entry
1,2,2'-Trisinapoylgentiobiose Not AvailablePHUB000508508960.289937934C45H52O23PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableHVHNDGOZMSAQDC-SRDSWEMOSA-N2-{[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-enoate960.8885.81e-02 g/l2.84-4.22InChI=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-2.9810840693849998.811359787913212BroccoliShow Entry
1,2-Diferuloylgentiobiose Not AvailablePHUB000509509694.210899764C32H38O17PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableDTGPXHDRUSYIIK-NXZHAISVSA-N4,5-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-enoate694.6394.19e-01 g/l0.82-3.22InChI=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-2.9810834223224019.5652317815449BroccoliShow Entry
1,2'-Disinapoyl-2-feruloylgentiobiose Not AvailablePHUB000510510930.27937325C44H50O22PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableAZUSMVXIHUPOCX-UQYOVKQCSA-N2-[(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-enoate930.8625.27e-02 g/l2.79-4.25InChI=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-2.9810840693849998.93360873977877BroccoliShow Entry
1,2-Disinapoylgentiobiose Not AvailablePHUB000511511754.232029132C34H42O19PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableMBGNTECDWBKCKH-KQQUZDAGSA-N4,5-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-enoate754.6913.36e-01 g/l0.89-3.35InChI=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-2.9810834223224018.987170695214031BroccoliShow Entry
1,3-Dicaffeoylquinic acid Not AvailablePHUB000512512516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available1,3-O-Dicaffeoylquinic acid; CynarinYDDUMTOHNYZQPO-FCXRPNKRSA-N30964-13-71,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid516.4551.37e-01 g/l2.07-3.58InChI=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-3.232562924817473.184533116763618Globe artichoke1,5-Diferuloylquinic acidShow Entry
1,5-Dicaffeoylquinic acid   1,5-Dicaffeoylquinic acidPHUB000513513516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids1,3-dicaffeoylquinic acid; 1,5-Di-O-caffeoylquinic acid; CynarinYDDUMTOHNYZQPO-AOHQRWFOSA-N30964-13-7(5S)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid516.4551.37e-01 g/l2.07-3.58InChI=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/s1O[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-3.232562924817473.184533116763618Globe artichoke1,5-Diferuloylquinic acid / 1,5-Dicaffeoylquinic acidShow Entry
1-O-Caffeoylquinic acid Not AvailablePHUB000514514354.09508216C16H18O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available1-Caffeoylquinic acid; Pseudochlorogenic acidGWTUHAXUUFROTF-DUXPYHPUSA-N928005-87-21-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid354.3113.38e+00 g/l0.18-2.02InChI=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-3.23184527696828863.2096099169934798Globe artichoke / Sweet cherryShow Entry
1-Sinapoyl-2,2'-diferuloylgentiobiose Not AvailablePHUB000515515900.268808566C43H48O21PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableJULNRMTUIWVSQY-BHTVJVQFSA-N6-{[(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-enoate900.8364.88e-02 g/l2.81-4.27InChI=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-2.9810840693849999.104369865528588BroccoliShow Entry
1-Sinapoyl-2-feruloylgentiobiose Not AvailablePHUB000516516724.221464448C33H40O18PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableQYKVHEQRAXPEEL-XVYDYJIPSA-N4,5-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-enoate724.6653.70e-01 g/l0.88-3.29InChI=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-2.9810834223224019.186297828852574BroccoliShow Entry
2,3-Dihydroxy-1-guaiacylpropanone Not AvailablePHUB000517517212.068473486C10H12O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableUTXNRISXYKZJTH-UHFFFAOYSA-N2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one212.2016.00e+00 g/l0.06-1.55InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3COC1=C(O)C=CC(=C1)C(=O)C(O)CO-3.011715078016258.165618181205488Show Entry
2,5-di-S-Glutathionyl caftaric acid Not AvailablePHUB000518518922.184444744C33H42N6O21S2PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableGZSQKAREDMZRNC-LZCJLJQNSA-N2-{[(2E)-3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl})-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid922.841.65e-01 g/l-2.31-3.75InChI=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)=O9.6131171429249351.3852627146320355Show Entry
24-Methylcholestanol ferulate Not AvailablePHUB000519519578.433510348C38H58O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNLHPCZDTMWKEFC-GZTJUZNOSA-N1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate578.8785.10e-06 g/l7.77-8.05InChI=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-4.8888029123332139.867764383831734Show Entry
24-Methylcholesterol ferulate Not AvailablePHUB000520520576.417860283C38H56O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableSWIWTAJTJOYCTB-GZTJUZNOSA-N1-(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-enoate576.8627.41e-06 g/l7.93-7.89InChI=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-4.8888099852848789.867762478436973Show Entry
24-Methylenecholestanol ferulate Not AvailablePHUB000521521576.417860283C38H56O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableDOIYKIUFHRPGDF-GZTJUZNOSA-N9a,11a-dimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate576.8623.19e-05 g/l7.44-7.26InChI=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-4.8888029123332139.867764383831734Show Entry
24-Methyllathosterol ferulate Not AvailablePHUB000522522576.417860283C38H56O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableOZCGBWSNAGOZDD-GZTJUZNOSA-N1-(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-enoate576.8628.40e-06 g/l8.86-7.84InChI=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-4.8888029160705859.86776438324966Show Entry
2-Methoxy-5-prop-1-enylphenol Not AvailablePHUB000523523164.083729626C10H12O2PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available2-Methoxy-5-prop-1-enylbenzeneLHJZSWVADJCBNI-ONEGZZNKSA-N2-methoxy-5-[(1E)-prop-1-en-1-yl]phenol164.2041.48e+00 g/l2.79-2.04InChI=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=C1-4.8881916631837019.856368431075763Show Entry
2-S-Glutathionyl caftaric acid Not AvailablePHUB000524524617.116288355C23H27N3O15SPolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableFRUUTAANUZUTPG-QHHAFSJGSA-N2-{[(2E)-3-(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid617.542.91e-01 g/l-1.13-3.33InChI=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)=O8.9199956503421841.6684928784401194Show Entry
3,4-Dicaffeoylquinic acid Not AvailablePHUB000525525516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableUFCLZKMFXSILNL-FCXRPNKRSA-N3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid516.4551.25e-01 g/l2.05-3.62InChI=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-3.24687919637837343.3113236711174387Coffee / Globe artichokeShow Entry
3,4-Diferuloylquinic acid Not AvailablePHUB000526526544.158076342C27H28O12PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableWCIDSNIXNCYSPH-NXZHAISVSA-N1,3-dihydroxy-4,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid544.5095.63e-02 g/l2.67-3.99InChI=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-3.24687919637837343.308323347044816Show Entry
3',4'-Dihydroxyphenylacetic acid   3',4'-dihydroxyphenylacetic acidPHUB000527527168.042258738C8H8O4PolyphenolsPhenolic acidsPhenolic acids subclass not specified(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids2-(3,4-dihydroxyphenyl)acetic acid; 3,4-Dihydroxybenzeneacetic acid; 3,4-Dihydroxyphenylacetic acid; 3,4-dihydroxyphenylethanoic acid; DOPAC; Dopacetic acid; Homoprotocatechuic acidCFFZDZCDUFSOFZ-UHFFFAOYSA-N102-32-92-(3,4-dihydroxyphenyl)acetic acid168.1487.23e+00 g/l0.93-1.37InChI=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=C1-6.2894226252165833.6084358670447667Olive, black / Olive, greenShow Entry
3,5-Dicaffeoylquinic acid Not AvailablePHUB000528528516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available3,5-di-O-caffeoyl quinic acid; 3,5-O-Dicaffeoylquinic acidKRZBCHWVBQOTNZ-FCXRPNKRSA-N3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid516.4551.25e-01 g/l2.05-3.61InChI=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=C1-3.6040694695270163.2760207075026906Carrot / Coffee / Globe artichokeShow Entry
3,5-Diferuloylquinic acid Not AvailablePHUB000529529544.158076342C27H28O12PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableMOMSOBSYYRIFOP-NXZHAISVSA-N1,4-dihydroxy-3,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid544.5095.42e-02 g/l2.65-4.00InChI=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-3.6040694695270163.271224540601231Show Entry
3-O-Caffeoylquinic acid   3-Caffeoylquinic acidPHUB000530530354.09508216C16H18O9PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-(3,4-Dihydroxycinnamoyl)quinic acid; 3-Caffeoylquinic acid; chlorogenic acid; Neochlorogenic acidCWVRJTMFETXNAD-DUXPYHPUSA-N327-97-93-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid354.3113.44e+00 g/l0.17-2.01InChI=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-3.23182398091540753.3338531471838464Apricot / Broccoli / Brussel sprouts / Carrot / Coffee / Common cabbage / European plum / Kale / Mate / Peach / Sweet cherry3-O-Caffeoylquinic acidShow Entry
3-Feruloylquinic acid   3- Feruloylquinic acidPHUB000531531368.110732224C17H20O9PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsRAGZUCNPTLULOL-HWKANZROSA-N87099-72-71,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid368.3383.04e+00 g/l0.23-2.08InChI=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)=C1-3.23182398091540753.3306011433051217Apricot / Coffee3-Feruloylquinic acidShow Entry
3-Methoxyacetophenone Not AvailablePHUB000532532150.068079562C9H10O2Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available1-(3-methoxyphenyl)-ethanone; 3-AcetylanisoleBAYUSCHCCGXLAY-UHFFFAOYSA-N1-(3-methoxyphenyl)ethan-1-one150.1771.05e+00 g/l1.77-2.15InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3COC1=CC(=CC=C1)C(C)=O-4.8304981394729115.95493464865582Show Entry
3-Methylcatechol   Not AvailablePHUB000533533124.052429498C7H8O2PolyphenolsMiscellaneous polyphenolsNot Available(Poly)phenol metabolitesPolyphenol metabolitesNot Available3-Methyl-1,2-benzenediol; 3-Methyl-1,2-dihydroxybenzene; 3-Methylpyrocatechin; 3-Methylpyrocatechol; DihydroxytoluenePGSWEKYNAOWQDF-UHFFFAOYSA-N3-methylbenzene-1,2-diol124.1393.67e+01 g/l1.03-0.53InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3CC1=C(O)C(O)=CC=C1-6.2693819428634319.594384881130571Show Entry
3-p-Coumaroylquinic acid Not AvailablePHUB000534534338.10016754C16H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available3-(4-Hydroxycinnamoyl)quinic acid; 3-O-p-Coumaroylquinic acid; 3-pCoQABMRSEYFENKXDIS-ZZXKWVIFSA-N1899-30-51,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid338.3123.92e+00 g/l0.13-1.94InChI=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-3.23182398091540753.359492048541407Apple / Blackcurrant / Brussel sprouts / Common cabbage / European plum / Kale / Sweet cherryShow Entry
3-Sinapoylquinic acid Not AvailablePHUB000535535398.121296908C18H22O10PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableDTJWTKVKHOJHJK-ONEGZZNKSA-N1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid398.3641.50e+00 g/l0.29-2.42InChI=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-3.23182398091540753.302686545538691Show Entry
4,5-Dicaffeoylquinic acid Not AvailablePHUB000536536516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableUFCLZKMFXSILNL-FCXRPNKRSA-N3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid516.4551.25e-01 g/l2.05-3.62InChI=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-3.24687919637837343.3113236711174387Coffee / Globe artichokeShow Entry
4-O-Caffeoylquinic acid   4-Caffeoylquinic acidPHUB000537537354.09508216C16H18O9PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids4-Caffeoylquinic acid; Cryptochlorogenic acidGYFFKZTYYAFCTR-DUXPYHPUSA-N905-99-7354.311InChI=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)=OApple / Black tea / Coffee / Globe artichoke / Mate / Tomato4-O-Caffeoylquinic acidShow Entry
4-Ethylcatechol   Not AvailablePHUB000538538138.068079562C8H10O2PolyphenolsMiscellaneous polyphenolsNot Available(Poly)phenol metabolitesPolyphenol metabolitesNot Available4-Ethyl-1,2-benzenediol; 4-Ethyl-1,2-dihydroxybenzene; 4-Ethylpyrocatechin; 4-EthylpyrocatecholHFLGBNBLMBSXEM-UHFFFAOYSA-N4-ethylbenzene-1,2-diol138.1661.15e+01 g/l1.74-1.08InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3CCC1=CC(O)=C(O)C=C1-6.2478346478287739.523667549735649CoffeeShow Entry
4-Ethylguaiacol Not AvailablePHUB000539539152.083729626C9H12O2PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableCHWNEIVBYREQRF-UHFFFAOYSA-N4-ethyl-2-methoxyphenol152.1932.41e+00 g/l2.36-1.80InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3CCC1=CC(OC)=C(O)C=C1-4.89101243780849410.30026611860602Show Entry
4-Ethylphenol Not AvailablePHUB000540540122.073164942C8H10ONot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolitesHXDOZKJGKXYMEW-UHFFFAOYSA-N4-ethylphenol122.1676.15e+00 g/l2.54-1.30InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3CCC1=CC=C(O)C=C1-5.4395221618666210.319334469148892Quercetin / GenisteinShow Entry
4-Feruloylquinic acid   4-Feruloylquinic acidPHUB000541541368.110732224C17H20O9PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsVTMFDSJJVNQXLT-HWKANZROSA-N1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid368.3382.80e+00 g/l0.23-2.12InChI=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-3.24616042730688433.3901613220591775Coffee4-Feruloylquinic acidShow Entry
p-Hydroxybenzaldehyde   4-HydroxybenzaldehydePHUB000542542122.036779433C7H6O2PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-FormylphenolRGHHSNMVTDWUBI-UHFFFAOYSA-N123-08-04-hydroxybenzaldehyde122.1239.51e+00 g/l1.27-1.11InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9HOC1=CC=C(C=O)C=C1-7.0952421562060477.320724001562799VanillaShow Entry
4'-Hydroxyphenylacetic acid   4'-Hydroxyphenylacetic acidPHUB000543543152.047344118C8H8O3PolyphenolsPhenolic acidsPhenolic acids subclass not specified(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids(4-Hydroxyphenyl)acetic acid; 2-(4'-Hydroxyphenyl)acetic acid; 4-Hydroxyphenylacetic acid; 4-hydroxyphenylethanoic acidXQXPVVBIMDBYFF-UHFFFAOYSA-N156-38-72-(4-hydroxyphenyl)acetic acid152.1497.12e+00 g/l0.93-1.33InChI=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=C1-5.9585563884254763.9984367127077793Olive, black / Olive, greenShow Entry
4-Methylcatechol   4-methyl-1,2-dihydroxybenzenePHUB000544544124.052429498C7H8O2PolyphenolsMiscellaneous polyphenolsNot Available(Poly)phenol metabolitesPolyphenol metabolitesNot Available3,4-dihydroxytoluene; 4-Methyl-1,2-benzenediol; 4-Methyl-1,2-dihydroxybenzene; 4-Methylpyrocatechin; 4-Methylpyrocatechol; HomocatecholZBCATMYQYDCTIZ-UHFFFAOYSA-N452-86-84-methylbenzene-1,2-diol124.1393.79e+01 g/l1.02-0.52InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3CC1=CC(O)=C(O)C=C1-6.2442427306050779.552176595160123Show Entry
4-p-Coumaroylquinic acid Not AvailablePHUB000545545338.10016754C16H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableXWRHBGVVCOSNKO-ZZXKWVIFSA-N1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid338.3123.54e+00 g/l0.12-1.98InChI=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-3.24616042730685943.401442035671778Apple / Apple juice / Black teaShow Entry
4-Sinapoylquinic acid Not AvailablePHUB000546546398.121296908C18H22O10PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableWKRKXTOYTASIOP-NSINOORBSA-N1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid398.3641.49e+00 g/l0.28-2.43InChI=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-3.2461604273069093.379134653903912Show Entry
4-Vinylguaiacol Not AvailablePHUB000547547150.068079562C9H10O2PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available2-Methoxy-4-vinylphenol; 4-Vinyl-1,2-benzenediol; 2-Me ether; HesperetolYOMSJEATGXXYPX-UHFFFAOYSA-N7786-61-04-ethenyl-2-methoxyphenol150.1777.42e+00 g/l1.84-1.31InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3COC1=C(O)C=CC(C=C)=C1-4.8937316876808910.034622277956638Beer / CoffeeShow Entry
4-Vinylphenol Not AvailablePHUB000548548120.057514878C8H8OPolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableFUGYGGDSWSUORM-UHFFFAOYSA-N4-ethenylphenol120.1518.40e+00 g/l2.07-1.16InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2OC1=CC=C(C=C)C=C1-5.94549253850228259.564744411272942BeerShow Entry
4-Vinylsyringol Not AvailablePHUB000549549242.094294311C15H14O3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableWBBHYMRWGHBXLS-BQYQJAHWSA-N3-methoxy-5-[(1E)-2-phenylethenyl]benzene-1,2-diol242.2745.05e-02 g/l3.16-3.68InChI=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-4.9054081236039088.964728457248892Show Entry
5-Feruloylquinic acid   5- Feruloylquinic acidPHUB000550550368.110732224C17H20O9PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids5-O-Feruloylquinic acidRAGZUCNPTLULOL-HWKANZROSA-N1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid368.3383.04e+00 g/l0.23-2.08InChI=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)=C1-3.23182398091540753.3306011433051217Carrot / Coffee5-Feruloylquinic acidShow Entry
5-Heneicosylresorcinol 5-henicosylbenzene-1,3-diolPHUB000552552404.365430786C27H48O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableBLHLKJLSYHEOGY-UHFFFAOYSA-N70110-59-75-henicosylbenzene-1,3-diol404.6795.06e-05 g/l9.78-6.90InChI=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,2-21H2,1H3CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Common wheat / Quinoa / Rye5-Heneicosylresorcinol glucuronide / 5-HeneicosylresorcinolShow Entry
5-Heptadecenylresorcinol Not AvailablePHUB000553553346.287180464C23H38O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableDQSWQRFGZIJUCI-KTKRTIGZSA-N5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol346.5551.64e-04 g/l8.75-6.33InChI=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)=C1-5.6650579160488869.359032641616453RyeShow Entry
5-Heptadecylresorcinol 5-heptadecylbenzene-1,3-diolPHUB000554554348.302830528C23H40O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available5-heptadecylbenzene-1,3-diol; 5-N-Heptadecylresorcinol; Alkylresorcinol C17:0BBGNINPPDHJETF-UHFFFAOYSA-N41442-57-35-heptadecylbenzene-1,3-diol348.5711.77e-04 g/l8.79-6.29InChI=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,2-17H2,1H3CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.3590326416248085-HeptadecylresorcinolShow Entry
5-Nonadecenylresorcinol Not AvailablePHUB000555555374.318480592C25H42O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableIFIOXWORGZJDKV-BQYQJAHWSA-N5-[(12E)-nonadec-12-en-1-yl]benzene-1,3-diol374.609InChI=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)=C1-5.66505791604859259.359032641624808Rye5-(2-Carboxynonadecyl)-resorcinolShow Entry
5-Nonadecylresorcinol 5-Nonadecylbenzene-1,3-diolPHUB000556556376.334130657C25H44O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available1,3-dihydroxy-5-nonadecylbenzene; 5-N-nonadecylresrocinol; 5-nonadecyl-1,3-benzenediol; 5-nonadecylbenzene-1,3-diolPUNOCEUUYUXUGR-UHFFFAOYSA-N35176-46-65-nonadecylbenzene-1,3-diol376.6258.49e-05 g/l9.33-6.65InChI=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,2-19H2,1H3CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Common wheat / Quinoa / Rye3-(3,5-Dihydroxyphenyl)propanoic acid / α-resorcylic acid / 5-n-nonadecylresorcinol glucuronide / 5-nonadecylresorcinol sulfate / 5-Nonadecylresorcinol / 5-(Nonadecenyl)-resorcinol glucuronide / 5-(Nonadecenyl)-resorcinol sulfateShow Entry
5-O-Caffeoylshikimic acid Not AvailablePHUB000557557336.084517475C16H16O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableQMPHZIPNNJOWQI-DUXPYHPUSA-N5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid336.2961.01e+00 g/l1.17-2.52InChI=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-3.37817578077142543.7416236005174373Show Entry
5-p-Coumaroylquinic acid Not AvailablePHUB000558558338.10016754C16H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableBMRSEYFENKXDIS-ZZXKWVIFSA-N1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid338.3123.92e+00 g/l0.13-1.94InChI=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-3.23182398091540753.359492048541407Show Entry
5-Pentacosenylresorcinol 5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diolPHUB000559559458.412380979C31H54O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableAlkylresorcinol 25:1GWQLLVCGSRKDFU-MDZDMXLPSA-N5-[(16E)-pentacos-16-en-1-yl]benzene-1,3-diol458.771InChI=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)=C1-5.66505791604859259.359032641624808RyeShow Entry
5-Pentacosylresorcinol 5-pentacosylbenzene-1,3-diolPHUB000560560460.428031043C31H56O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available1,3-dihydroxy-5-pentacosylbenzene; 5-Pentacosyl-1,3-benzenediol; Alkylresorcinol C25:0GDJMJAKVVSGNLA-UHFFFAOYSA-N70110-61-15-pentacosylbenzene-1,3-diol460.7872.46e-05 g/l10.40-7.27InChI=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,2-25H2,1H3CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Barley / Rye5-PentacosylresorcinolShow Entry
5-Pentadecylresorcinol 5-pentadecylbenzene-1,3-diolPHUB000561561320.271530399C21H36O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available5-N-Pentadecylresorcinol; 5-Pentadecyl-1,3-benzenediol; Adipostatin A; CardolKVVSCMOUFCNCGX-UHFFFAOYSA-N3158-56-35-pentadecylbenzene-1,3-diol320.5173.83e-04 g/l8.18-5.92InChI=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,2-15H2,1H3CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808RyeShow Entry
5-Sinapoylquinic acid Not AvailablePHUB000562562398.121296908C18H22O10PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableDTJWTKVKHOJHJK-ONEGZZNKSA-N1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid398.3641.50e+00 g/l0.29-2.42InChI=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-3.23182398091540753.302686545538691Show Entry
5-Tricosenylresorcinol 5-[(1E)-tricos-1-en-1-yl]benzene-1,3-diolPHUB000563563430.38108085C29H50O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableHCKGEGWZMPPSSN-BQYQJAHWSA-N5-[(16E)-tricos-16-en-1-yl]benzene-1,3-diol430.717InChI=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)=C1-5.66505791604859259.359032641624808Rye / Whole wheat breadShow Entry
5-Tricosylresorcinol 5-tricosylbenzene-1,3-diolPHUB000564564432.396730914C29H52O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available1,3-dihydroxy-5-n-tricosylbenzene; 1,3-dihydroxy-5-tricosylbenzene; 5-n-tricosylresorcinol; 5-tricosyl-1,3-benzenediolOHTBGMREZYLZQD-UHFFFAOYSA-N70110-60-05-tricosylbenzene-1,3-diol432.7333.35e-05 g/l10.15-7.11InChI=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,2-23H2,1H3CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Barley / Quinoa / Rye / Whole wheat bread5-Tricosylresorcinol / 5-(Tri-14Z,17Z-cosadienyl)-resorcinol glucuronideShow Entry
Acetyl eugenol Not AvailablePHUB000565565206.094294311C12H14O3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available4-Allyl-2-methoxyphenol acetate; Eugenol acetateSCCDQYPEOIRVGX-UHFFFAOYSA-N2-methoxy-4-(prop-2-en-1-yl)phenyl acetate206.2411.51e-01 g/l3.00-3.14InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3COC1=C(OC(C)=O)C=CC(CC=C)=C1-4.901685759396831Show Entry
Anethole Not AvailablePHUB000566566148.088815006C10H12OMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available1-Methoxy-4-prop-1-enylbenzene; 4-Propenylanisole; IsoestragoleRUVINXPYWBROJD-ONEGZZNKSA-N1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene148.2051.77e-01 g/l3.40-2.92InChI=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=C1-4.822404266999745Star aniseShow Entry
Anisaldehyde (p-) Not AvailablePHUB000567567136.052429498C8H8O2Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available4-Methoxybenzoic aldehyde; Anisic aldehydeZRSNZINYAWTAHE-UHFFFAOYSA-N4-methoxybenzaldehyde136.151.71e+00 g/l1.64-1.90InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3COC1=CC=C(C=O)C=C1-4.835276846406351Show Entry
Arbutin Not AvailablePHUB000568568272.089602855C12H16O7PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableHydroquinone-beta-D-glucopyranoside; Quinol beta-D-glucosideBJRNKVDFDLYUGJ-RMPHRYRLSA-N(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol272.2533.91e+01 g/l-1.36-0.84InChI=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/s1OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.98109234368658269.820455894002922Pear / Sweet marjoram / Wheat germ / Whole wheat breadHydroquinone / Hydroquinone glucuronide / Hydroquinone sulfateShow Entry
Avenanthramide 2c   Not AvailablePHUB000569569315.074287143C16H13NO6N-containing compoundsAlkaloidsMiscellaneous alkaloidsN-containing compound metabolitesAlkaloid metabolitesAventhramidesAvenanthramide C; N-[3',4'-Dihydroxy-(E)-cinnamoyl]-5-hydroxyanthranilic acidIDUUXROOZBOOPH-QHHAFSJGSA-N2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-5-hydroxybenzoic acid315.2818.57e-02 g/l2.55-3.57InChI=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=C1-2.0322655369649123.307118911932904dihydroavenanthramide 2c / Avenanthramide 2cShow Entry
Avenanthramide 2f   Not AvailablePHUB000570570329.089937207C17H15NO6N-containing compoundsAlkaloidsMiscellaneous alkaloidsN-containing compound metabolitesAlkaloid metabolitesAventhramidesAvenanthramide A1; Avenanthramide B; N-[4'-Hydroxy-3'-methoxy-(E)-cinnamoyl]-5-hydroxyanthranilic acidJXFZHMCSCYADIX-XVNBXDOJSA-N5-hydroxy-2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]benzoic acid329.3082.40e-02 g/l2.89-4.14InChI=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)=C1-2.0316727532511533.3071193313077383Avenanthramide 2f / dihydroavenanthramide 2fShow Entry
Avenanthramide 2p   Not AvailablePHUB000571571299.079372523C16H13NO5N-containing compoundsAlkaloidsMiscellaneous alkaloidsN-containing compound metabolitesAlkaloid metabolitesAventhramidesAvenanthramide A; Avenanthramide A4; N-[4'-Hydroxy-(E)cinnamoyl]-5-hydroxyanthranilic acidQGUMNWHANDITDB-FPYGCLRLSA-N5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid299.2824.50e-02 g/l2.96-3.82InChI=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=C1-2.03155295039694653.3071191264897113dihydroavenanthramide 2p / Avenanthramide 2pShow Entry
Avenanthramide K Not AvailablePHUB000572572315.074287143C16H13NO6N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableAVK; N-[3',4'-Dihydroxy-(E)-cinnamoyl]-4-hydroxyanthranilic acidOSILFOKGSJBVLY-QHHAFSJGSA-N2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-4-hydroxybenzoic acid315.2818.67e-02 g/l2.55-3.56InChI=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=C1-2.06852303362531353.867608748009035Show Entry
8,5'-Benzofuran diferulic acid Not AvailablePHUB000573573386.10016754C20H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableJTHPLBUVRLOJBB-ZZXKWVIFSA-N5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid386.3564.16e-02 g/l2.99-3.97InChI=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)=C1-4.4410090143175843.071164274958778Show Entry
Caffeic acid   3',4'-dihydroxycinnamic acidPHUB000574574180.042258738C9H8O4PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-(3,4-dihydroxyphenyl)acrylic acid; 3,4-Dihydroxycinnamic acid; 3,4-Dihydroxyphenylpropenic acid; trans-caffeic acidQAIPRVGONGVQAS-DUXPYHPUSA-N331-39-5, 501-16-6(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid180.1591.61e+00 g/l1.67-2.05InChI=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=C1-6.2837465235081483.4517963199924626American 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 grape3-(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 sulfateShow Entry
Caffeic acid 4-O-glucoside Not AvailablePHUB000575575342.09508216C15H18O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableOHEYCHKLBCPRLZ-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 acid342.35.92e+00 g/l-0.59-1.76InChI=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/s1OCC1O[C@@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.98109235490384263.2708950275765813Show Entry
Caffeic acid ethyl ester Not AvailablePHUB000576576208.073558866C11H12O4PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableEthyl 3,4-dihydroxycinnamate; Ethyl caffeateWDKYDMULARNCIS-GQCTYLIASA-Nethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate208.2138.10e-01 g/l2.60-2.41InChI=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=C1-6.2837599082697159.208644817342979Show Entry
Caffeoyl aspartic acid Not AvailablePHUB000577577279.074287143C13H13NO6PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableN-[3',4'-Dihydroxy-(E)-cinnamoyl]-L-aspartic acidFKBRNPNAUOXZMQ-ZZXKWVIFSA-N2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid279.2484.21e-01 g/l1.13-2.82InChI=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-0.69744158725706863.4548791483286494CocoaShow Entry
Caffeoyl glucose Not AvailablePHUB000578578342.09508216C15H18O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableWQSDYZZEIBAPIN-SKTDOXOGSA-N(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate342.36.98e+00 g/l-0.70-1.69InChI=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/s1OC[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-2.98109382202887659.207991379995423BlackcurrantShow Entry
Caffeoyl tartaric acid Not AvailablePHUB000579579312.048131966C13H12O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableCaftaric acidSWGKAHCIOQPKFW-LOMYTOQZSA-N(2S,3S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid312.238.16e-01 g/l1.68-2.58InChI=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/s1O[C@@H]([C@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O-4.34561299554123352.9580286110976193Show Entry
Caftaric acid Not AvailablePHUB000580580312.048131966C13H12O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available2-O-Caffeoyltartaric acidSWGKAHCIOQPKFW-DUXPYHPUSA-N2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid312.238.16e-01 g/l1.68-2.58InChI=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-4.34561299554123352.9580286110976193Grape / Grape juice / Grape wine / Lettuce / Red wine / Spinach3-(3'-Hydroxyphenyl)propionic acid / Benzoic acidShow Entry
Campesteryl ferulate Not AvailablePHUB000581581576.417860283C38H56O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableSWIWTAJTJOYCTB-GZTJUZNOSA-N1-(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-enoate576.8627.41e-06 g/l7.93-7.89InChI=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-4.8888099852848789.867762478436973Show Entry
Cardanol [(15:1)-] Not AvailablePHUB000582582302.260965715C21H34OMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableAnacardol; GinkgolYLKVIMNNMLKUGJ-FPLPWBNLSA-N3-[(8Z)-pentadec-8-en-1-yl]phenol302.5023.38e-05 g/l8.76-6.95InChI=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=C1-5.47842132474594710.105147601678176Show Entry
Catechol   Benzene-1,2-diolPHUB000583583110.036779433C6H6O2PolyphenolsMiscellaneous polyphenolsNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesMiscellaneous polyphenol metabolites1,2-Dihydroxybenzene; benzene-1,2-diol; brenzcatechin; Hydroxyphenol; PyrocatecholYCIMNLLNPGFGHC-UHFFFAOYSA-N120-80-9benzene-1,2-diol110.1127.50e+01 g/l0.74-0.17InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8HOC1=C(O)C=CC=C1-6.2872207635193619.342309260967141Coffee / StrawberryShow Entry
Chicoric acid Not AvailablePHUB000584584474.07982602C22H18O12PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableDicaffeoyl tartaric acidYDDGKXBLOXEEMN-QFZCZCNSSA-N(2S,3S)-2,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})butanedioic acid474.3744.30e-02 g/l3.48-4.04InChI=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/s1OC(=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-6.28376252589069752.7169409199418117Show Entry
5-O-Caffeoylquinic acid 5-Caffeoylquinic acidPHUB000585585354.09508216C16H18O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available5-(3,4-Dihydroxycinnamoyl)quinic acid; 5-Caffeoylquinic acid; Chlorogenic acid; Neochlorogenic acidCWVRJTMFETXNAD-DUXPYHPUSA-N906-33-23-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid354.3113.44e+00 g/l0.17-2.01InChI=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-3.23182398091540753.3338531471838464Apple / 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 / Tomato3-(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 acidShow Entry
Cinnamic acid   Cinnamic acidPHUB000586586148.052429498C9H8O2PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-Prenylacrylic acid; trans-cinnamic acidWBYWAXJHAXSJNI-VOTSOKGWSA-N621-82-9, 140-10-3(2E)-3-phenylprop-2-enoic acid148.1616.18e-01 g/l2.38-2.38InChI=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=C14.31718769332087American cranberry / Olive, black / Olive, green / StrawberryCinnamic acidShow Entry
Cinnamoyl glucose Not AvailablePHUB000587587310.10525292C15H18O7PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailablePOOVYWIYTSHEES-XMEJZXEJSA-N(2S,3S,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate310.3029.42e+00 g/l-0.40-1.52InChI=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/s1OC[C@@H]1O[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=CC=C2)[C@H](O)[C@H]1O-2.98107985282480411.30168425282899Show Entry
Coumaric acid (m-)   3'-hydroxycinnamic acid PHUB000588588164.047344118C9H8O3PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-(3-hydroxyphenyl)acrylic acid; 3-coumaric acid; 3-Hydroxycinnamic acid; trans-3-coumaric acidKKSDGJDHHZEWEP-SNAWJCMRSA-N588-30-7(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid164.161.04e+00 g/l1.71-2.20InChI=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=C1-5.9719429291949033.8229114681096656Blackberry / Blueberry / Broccoli / Cider / Coffee / Grapes / Lettuce / Olive, black / Olive, green / Spinach3-Hydroxyhippuric acid / Coumaric acid-3'-glucuronideShow Entry
Coumaric acid (o-)   2’-hydroxycinnamic acidPHUB000589589164.047344118C9H8O3PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids2-Hydroxycinnamic acid; 3-(2-hydroxyphenyl)acrylic acid; trans-2-coumaric acid; trans-2-hydroxycinnamic acidPMOWTIHVNWZYFI-AATRIKPKSA-N614-60-8(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid164.161.15e+00 g/l1.90-2.15InChI=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=C1-6.0428831154193313.845591042532155American cranberry / Apple / Apple juice / Olive, black / Olive, greenShow Entry
Coumaric acid (p-)   4'-hydroxycinnamic acidPHUB000590590164.047344118C9H8O3PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids(4-hydroxyphenyl)acrylic acid; 4-coumaric acid; 4-Hydroxycinnamic acid; p-coumaric acid; trans-4-hydroxycinnamic acidNGSWKAQJJWESNS-ZZXKWVIFSA-N501-98-4(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid164.161.02e+00 g/l1.74-2.21InChI=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=C1-5.9547175865435683.810198948389013American cranberry / Apple / Apple cider / Apple juice / Beer / Blackberry / Coffee / European cranberry / Olive, black / Olive, green / Orange juice / Peanut / Strawberry / Tomato / Wheat bread3-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 AvailablePHUB000591591326.10016754C15H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available4-hydroxy-cinnamic acid-4-O-glucoside; trans-Coumaric acid glucosideLJFYQZQUAULRDF-FDGSXQGBSA-N(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid326.3015.08e+00 g/l-0.35-1.81InChI=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/s1OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.9810923436865063.531352886083869Show Entry
Coumaric acid ethyl ester (p-) Not AvailablePHUB000592592192.078644246C11H12O3PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableZOQCEVXVQCPESC-VMPITWQZSA-Nethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate192.2141.08e+00 g/l3.07-2.25InChI=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-5.9547309540729779.398663017677137Show Entry
Coumaroyl glucose (p-) Not AvailablePHUB000593593326.10016754C15H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableDSNCQKUYZOSARM-AIABZAGBSA-N(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate326.3018.20e+00 g/l-0.51-1.60InChI=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/s1OC[C@@H]1O[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O-2.98109382202887659.397567602150882StrawberryShow Entry
Coumaroyl glycolic acid (p-) Not AvailablePHUB000594594222.052823422C11H10O5PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableRMPWEBYRPJQKNT-ZZXKWVIFSA-N2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid222.1963.71e-01 g/l2.43-2.78InChI=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=C1-5.9547324445605043.5191941612554594Show Entry
Coumaroyl malic acid (p-) Not AvailablePHUB000595595280.058302726C13H12O7PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableQVPHNABUSKBIMG-ZZXKWVIFSA-N2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid280.2321.42e-01 g/l1.64-3.29InChI=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-5.9547333385769723.328720778262075Show Entry
Coumaroyl tartaric acid (p-) Not AvailablePHUB000596596296.053217346C13H12O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Availablecoutaric acidINYJZRKTYXTZHP-ZZXKWVIFSA-N2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid296.2318.63e-01 g/l1.49-2.54InChI=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-4.3456129955412093.151380429466035GrapeShow Entry
Coumaroyl tyrosine (p-) Not AvailablePHUB000597597327.110672651C18H17NO5PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Availabletrans-DideoxyclovamideLEEDEKWKJVUWGA-BJMVGYQFSA-N3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid327.3362.43e-02 g/l2.35-4.13InChI=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=C1-0.69261636865485693.6323825558986464Cocoa / Cocoa beanShow Entry
Coumaroylquinic acid (p-) Not AvailablePHUB000598598338.10016754C16H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableXWRHBGVVCOSNKO-KOLZQLRYSA-N(3S,5S)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid338.3123.54e+00 g/l0.12-1.98InChI=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/s1O[C@H]1CC(O)(C[C@H](O)C1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O-3.24616042730685943.401442035671778Apple / Apple cider / Apple juice / BlueberryShow Entry
Danielone Not AvailablePHUB000599599212.068473486C10H12O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available2,4'-dihydroxy-3',5'-dimethoxyacetophenone; 3',5'-dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone; α-Hydroxyacetosyringone ZTBAPEIDNUHRNC-UHFFFAOYSA-N90426-22-52-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one212.2013.78e+00 g/l0.63-1.75InChI=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-3.3322995263493527.623166399673008PapayaShow Entry
5,5'-Diferulic acid Not AvailablePHUB000600600386.10016754C20H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableLBQZVWQOPFFQJI-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 acid386.3561.12e-02 g/l2.99-4.54InChI=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-4.5967981242562823.113179165520272Barley / Common wheat / Corn / Oat5,5'-Dicaffeic acid / 5,5'-Dihydroferulic acid / Caffeic acid-5-5-dihydrocaffeic acid / Ferulic acid-5-5-caffeic acid / Ferulic acid-5-5-dihydroferulic acidShow Entry
8,5'-Diferulic acid Not AvailablePHUB000601601386.10016754C20H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableDEPVSDIYICBTJE-SITOFEAGSA-N(2E)-2-[5-(2-carboxyeth-1-en-1-yl)-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid386.3561.74e-02 g/l3.11-4.35InChI=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-4.5952576077289872.932811383225274Show Entry
8-O-4'-Diferulic acid Not AvailablePHUB000602602386.10016754C20H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available8-O-4 Diferulic acidGGCXWTMEZZGUFT-ZMCAKAGVSA-N(2Z)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid386.3561.03e-02 g/l3.44-4.58InChI=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-4.5098183300008292.7971322420808127Barley / OatShow Entry
Dicaffeoylquinic acid Not AvailablePHUB000603603516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableYDDUMTOHNYZQPO-KDBOUVDRSA-N(1S,3S,4R,5S)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid516.4551.37e-01 g/l2.07-3.58InChI=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/s1O[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-3.232562924817473.184533116763618Show Entry
Dihydrocaffeic acid   3-(3',4'-dihydroxyphenyl)propanoic acidPHUB000604604182.057908802C9H10O4PolyphenolsPhenolic acidsPhenolic acids subclass not specified(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids2,3-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 acidDZAUWHJDUNRCTF-UHFFFAOYSA-N1078-61-13-(3,4-dihydroxyphenyl)propanoic acid182.1752.62e+00 g/l1.04-1.84InChI=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=C1-6.2890866582604113.8379150142223004Blueberry / Broccoli / Cider / Coffee / Common wheat / Corn / Grapes / Lemon / Lettuce / Lime / Olive, black / Olive, green / Spinach / Wheat bread3-(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 acidShow Entry
Phloretic acid   3-(4'-hydroxyphenyl)propanoic acidPHUB000605605166.062994182C9H10O3PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(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-HydroxyphenylpropanoateNMHMNPHRMNGLLB-UHFFFAOYSA-N501-97-33-(4-hydroxyphenyl)propanoic acid166.1762.71e+00 g/l1.15-1.79InChI=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=C1-5.9582979917993544.214213970870649Olive, black / Olive, greenShow Entry
Eugenol Not AvailablePHUB000606606164.083729626C10H12O2PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available2-Methoxy-4-prop-2-enylbenzene; 4-Allylguaiacol; Eugenic acidRRAFCDWBNXTKKO-UHFFFAOYSA-N2-methoxy-4-(prop-2-en-1-yl)phenol164.2041.44e+00 g/l2.66-2.06InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3COC1=CC(CC=C)=CC=C1O-4.8923032234571619.941818320747016Banana / Cassia cinnamon / Cinnamon / Cloves / Coriander / Nutmeg / Sweet basil / Sweet marjoramShow Entry
Ferulaldehyde Not AvailablePHUB000607607178.062994182C10H10O3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available4-Hydroxy-3-methoxycinnamaldehyde; ConiferilaldehydeDKZBBWMURDFHNE-NSCUHMNNSA-N(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal178.1871.47e+00 g/l2.22-2.08InChI=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)=C1-4.28917972723834059.515601076850212Show Entry
Ferulic acid   4’-hydroxy-3’-methoxycinnamic acidPHUB000608608194.057908802C10H10O4PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-(4-hydroxy-3-methoxyphenyl)acrylic acid; 3-Methoxy-4-hydroxycinnamic acid; 4-Hydroxy-3-methoxycinnamic acid; 4’-hydroxy-3’-methoxycinnamic acid; trans-ferulic acidKSEBMYQBYZTDHS-HWKANZROSA-N537-98-4(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid194.1869.06e-01 g/l1.58-2.33InChI=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)=C1-4.8939615344791463.5753044752877954American 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 wine3-(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 glucuronideShow Entry
Ferulic acid-4'-O-glucoside Not AvailablePHUB000609609356.110732224C16H20O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Availabletrans-Ferulic acid glucosideIEMIRSXOYFWPFD-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 acid356.3274.91e+00 g/l-0.29-1.86InChI=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/s1COC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CC(\C=C\C(O)=O)=C1-2.98109235490720263.3812605349989755Show Entry
Feruloyl glucose Not AvailablePHUB000610610356.110732224C16H20O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableADHNTNYEJYJUCU-ZSJFXSENSA-N(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate356.3275.59e+00 g/l-0.44-1.80InChI=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/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1-2.9810798528248049.852013844288805Show Entry
Feruloyl tartaric acid Not AvailablePHUB000611611326.063782031C14H14O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableFertaric acidXIWXUSFCUBAMFH-SCBUBVSKSA-N(2S,3S)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid326.2576.39e-01 g/l1.36-2.71InChI=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/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)=C1-4.34561299554123352.951276504214371Show Entry
Gallic aldehyde Not AvailablePHUB000612612154.026608673C7H6O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available3,4,5-Trihydroxybenzoic aldehydeRGZHEOWNTDJLAQ-UHFFFAOYSA-N3,4,5-trihydroxybenzaldehyde154.1216.81e+00 g/l0.73-1.35InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11HOC1=CC(C=O)=CC(O)=C1O-6.0324163961668556.962812589931787Show Entry
Gentisyl alcohol Not AvailablePHUB000613613140.047344118C7H8O3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available2,5-Dihydrobenzyl alcohol; Gentisin alcoholPUZSUVGRVHEUQO-UHFFFAOYSA-N2-(hydroxymethyl)benzene-1,4-diol140.1383.65e+01 g/l-0.27-0.58InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2OCC1=CC(O)=CC=C1O-2.95682174528367369.720024764781542Show Entry
Gingerdione ([6]-) Not AvailablePHUB000614614292.167459253C17H24O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailablePNKMFYBIRZAWQN-OWBHPGMISA-N(4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one292.3754.50e-02 g/l3.72-3.81InChI=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=C1-4.8301736737218289.179418969964066Show Entry
Gingerenone A Not AvailablePHUB000615615356.162373873C21H24O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableFWDXZNKYDTXGOT-GQCTYLIASA-N(4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one356.4183.60e-03 g/l4.24-5.00InChI=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-4.3336932464201829.778192319167099Show Entry
Gingerol ([6]-) Not AvailablePHUB000616616294.183109317C17H26O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-oneNLDDIKRKFXEWBK-AWEZNQCLSA-N(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one294.3917.96e-02 g/l3.45-3.57InChI=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/s1CCCCC[C@H](O)CC(=O)CCC1=CC=C(O)C(OC)=C1-2.76147217099182559.94587314690063Show Entry
Homovanillic acid   4'-hydroxy-3'-methoxyphenylacetic acidPHUB000617617182.057908802C9H10O4PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic 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 acidQRMZSPFSDQBLIX-UHFFFAOYSA-N306-08-12-(4-hydroxy-3-methoxyphenyl)acetic acid182.175InChI=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-4.8925381760840463.7448569898637887Olive, black / Olive, greenShow Entry
Homoveratric acid 3,4-Dimethoxyphenylacetic acidPHUB000618618196.073558866C10H12O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids2-(3,4-dimethoxyphenyl)acetic acid; 3,4-Dimethoxybenzeneacetic acid; 3,4-Dimethoxyphenylacetic acidWUAXWQRULBZETB-UHFFFAOYSA-N2-(3,4-dimethoxyphenyl)acetic acid196.2021.21e+00 g/l1.58-2.21InChI=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-4.59257782613713153.861393687418164Orange flavanonesShow Entry
Hydroxycaffeic acid Not AvailablePHUB000619619196.037173358C9H8O5PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableRHGWNBSOWGUGPA-DUXPYHPUSA-N(2E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid196.1581.43e+00 g/l1.48-2.14InChI=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-5.9786566118341383.1850928805181913Show Entry
Isochlorogenic acid b Not AvailablePHUB000620620514.147511657C26H26O11PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableKWDHTKPGVPXTCW-OKXQOVHHSA-N(1R,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxy-1-methylcyclohexane-1-carboxylic acid514.4832.83e-02 g/l2.57-4.26InChI=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/s1C[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-3.21328300980530873.857039072417818Show Entry
Isoeugenol Not AvailablePHUB000621621164.083729626C10H12O2PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available4-PropenylguaiacolBJIOGJUNALELMI-ONEGZZNKSA-N2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol164.2041.36e+00 g/l2.79-2.08InChI=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-4.893779233678900610.013922795139589Show Entry
Isoferulic acid 3’-Hydroxy-4’-methoxycinnamic acidPHUB000622622194.057908802C10H10O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-(3-hydroxy-4-methoxyphenyl)acrylic acid; 3-hydroxy-4-methoxycinnamic acid; hesperetate; Hesperetic acidQURCVMIEKCOAJU-HWKANZROSA-N537-73-5(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid194.1868.71e-01 g/l1.56-2.35InChI=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=C1-4.8897807506501773.5754283041637582Caffeic 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 acidsShow Entry
Melilotic acid Not AvailablePHUB000623623166.062994182C9H10O3PolyphenolsPhenolic acidsMiscellaneous phenolic acidsNot AvailableNot AvailableNot Available3-(2-Hydroxyphenyl)propionic acid; Dihydro-o-coumaric acid; o-Hydrocoumaric acidCJBDUOMQLFKVQC-UHFFFAOYSA-N3-(2-hydroxyphenyl)propanoic acid166.1762.76e+00 g/l1.12-1.78InChI=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-6.002420957773744.216609444542158Show Entry
Methoxyphenylacetic acid Not AvailablePHUB000624624166.062994182C9H10O3PolyphenolsPhenolic acidsMiscellaneous phenolic acidsNot AvailableNot AvailableNot AvailableDIWVBIXQCNRCFE-UHFFFAOYSA-N2-methoxy-2-phenylacetic acid166.1761.06e+01 g/l0.77-1.20InChI=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=C1-4.2251826693275963.861250005322003Olive, blackShow Entry
Neochlorogenic acid Not AvailablePHUB000625625354.09508216C16H18O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available3-Caffeoylquinic acidCWVRJTMFETXNAD-DUXPYHPUSA-N3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid354.3113.44e+00 g/l0.17-2.01InChI=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-3.23182398091540753.3338531471838464Apricot / Sweet cherryShow Entry
Paeonol Not AvailablePHUB000626626166.062994182C9H10O3PolyphenolsPhenolic acidsMiscellaneous phenolic acidsNot AvailableNot AvailableNot Available2'-Hydroxy-4'-methoxyacetophenoneUILPJVPSNHJFIK-UHFFFAOYSA-N1-(2-hydroxy-4-methoxyphenyl)ethan-1-one166.1762.98e+00 g/l1.60-1.75InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3COC1=CC=C(C(C)=O)C(O)=C1-4.8473370487307319.054082275513046Show Entry
Paradol ([6]-) Not AvailablePHUB000627627278.188194697C17H26O3PolyphenolsPhenolic acidsMiscellaneous phenolic acidsNot AvailableNot AvailableNot AvailableCZNLTCTYLMYLHL-UHFFFAOYSA-N1-(4-hydroxy-3-methoxyphenyl)decan-3-one278.3921.13e-02 g/l4.89-4.39InChI=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,3-9,11H2,1-2H3CCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1-4.8906187251912099.945876306662475Show Entry
Phenethyl alcohol Not AvailablePHUB000628628122.073164942C8H10OPolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableBenzyl alcohol; beta-HydroxyethylbenzeneWRMNZCZEMHIOCP-UHFFFAOYSA-N2-phenylethan-1-ol122.1671.13e+01 g/l1.51-1.03InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2OCCC1=CC=CC=C1-2.413033070529457415.88195457126324Show Entry
Phenethyl caffeate Not AvailablePHUB000629629284.104858995C17H16O4PolyphenolsPhenolic acidsMiscellaneous phenolic acidsNot AvailableNot AvailableNot AvailableSWUARLUWKZWEBQ-VQHVLOKHSA-N2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate284.3116.29e-02 g/l3.65-3.66InChI=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=C1-6.2837599591581099.208642931081249Show Entry
Prenyl caffeate Not AvailablePHUB000630630248.104858995C14H16O4PolyphenolsPhenolic acidsMiscellaneous phenolic acidsNot AvailableNot AvailableNot AvailableTTYOHMFLCXENHR-GQCTYLIASA-N3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate248.2781.57e-01 g/l3.24-3.20InChI=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)=C1-6.2837608784329179.208618521642132Show Entry
Protocatechuic aldehyde Not AvailablePHUB000631631138.031694053C7H6O3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available3,4-Dihydroxybenzoic aldehydeIBGBGRVKPALMCQ-UHFFFAOYSA-N3,4-dihydroxybenzaldehyde138.1221.43e+01 g/l0.89-0.99InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10HOC1=CC=C(C=O)C=C1O-6.32518662464343257.459808177531965Show Entry
Pyrogallol   1,2,3-TrihydroxybenzenePHUB000632632126.031694053C6H6O3PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids1,2,3-Benzenetriol; 1,2,3-benzoltriol; 1,2,3-trihydroxyphenol; Pyrogallic acidWQGWDDDVZFFDIG-UHFFFAOYSA-N87-66-1benzene-1,2,3-triol126.1115.18e+01 g/l0.34-0.39InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9HOC1=CC=CC(O)=C1O-5.9945422818884258.937265402300763Pyrogallol-2-O-sulfateShow Entry
Quinic acid Not AvailablePHUB000633633192.063388106C7H12O6Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableAAWZDTNXLSGCEK-RKGSPJAZSA-N(1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid192.1677.65e+02 g/l-2.460.60InChI=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/s1OC1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O-3.231106335657663.461222738658171Apple / Banana / Bell pepper (Capsicum annuum, mild varieties) / Blueberry / Carrot / Cider / Coffee / German camomile / Mango / Papaya / PineappleHippuric acidShow Entry
Rosmarinic acid Rosmarinic acidPHUB000634634360.084517475C18H16O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableDOUMFZQKYFQNTF-GIZXNFQBSA-N(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid360.3184.07e-02 g/l2.57-3.95InChI=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/s1OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1-6.2837622795083093.1312932183061957Common oregano / Common sage / Common thyme / Mint / Peppermint / Rosemary / Sweet basilcaffeic 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-sulfateShow Entry
Schottenol ferulate Not AvailablePHUB000635635590.433510348C39H58O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableBGOCOVGWMXAQCQ-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-enoate590.8898.29e-06 g/l9.18-7.85InChI=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/s1CC[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-4.8888029160705859.86776438324966Show Entry
Shogaol ([6]-) Not AvailablePHUB000636636276.172544633C17H24O3PolyphenolsPhenolic acidsMiscellaneous phenolic acidsNot AvailableNot AvailableNot AvailableOQWKEEOHDMUXEO-FPLPWBNLSA-N(4Z)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one276.3768.88e-03 g/l4.95-4.49InChI=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=C1-4.45455343292511159.945866637773328Show Entry
Sinapaldehyde Not AvailablePHUB000637637208.073558866C11H12O4PolyphenolsPhenolic acidsMiscellaneous phenolic acidsNot AvailableNot AvailableNot 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 aldehydeCDICDSOGTRCHMG-ONEGZZNKSA-N4206-58-0(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal208.2136.79e-01 g/l2.22-2.49InChI=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-4.2447698390117048.935577431356307WhiskyShow Entry
Sinapic acid   3',5'-Dimethoxy-4'-hydroxycinnamic acidPHUB000638638224.068473486C11H12O5PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3,5-Dimethoxy-4-hydroxycinnamic acid; Sinapate; Sinapinic acid; Synapoic acidPCMORTLOPMLEFB-ONEGZZNKSA-N(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid224.2126.31e-01 g/l1.63-2.55InChI=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-4.60471671030771653.414650379012406American cranberry / Beer / Cranberry / Olive, black / Olive, green / Orange juice / Rapeseed / Vinegar / White wineSinapic acid O-glucuronide / Sinapic acid-O-sulfateShow Entry
Sinapine Not AvailablePHUB000639639310.164899297C16H24NO5PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available4-Hydroxy-3,5-dimethoxycinnamate choline; Sinapic acid choline esterHUJXHFRXWWGYQH-UHFFFAOYSA-O(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium310.3691.41e-02 g/l-0.93-4.39InChI=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+1COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O-4.6020900626858479.288740484436033RapeseedShow Entry
Sitostanyl ferulate Not AvailablePHUB000640640592.449160412C39H60O4Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableRAKOKKNCCBUUMP-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-enoate592.9054.39e-06 g/l8.26-8.13InChI=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/s1CC[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-4.8888029123332139.867764383831734Show Entry
Sitosterol ferulate Not AvailablePHUB000641641590.433510348C39H58O4Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableROUSJNZGMHNWOS-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-enoate590.8897.34e-06 g/l8.42-7.91InChI=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/s1CC[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-4.8888099852848789.867762478436973Show Entry
Stigmastanol ferulate Not AvailablePHUB000642642592.449160412C39H60O4Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableRAKOKKNCCBUUMP-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-enoate592.9054.39e-06 g/l8.26-8.13InChI=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/s1CC[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-4.8888029123332139.867764383831734Show Entry
Subaphyllin Not AvailablePHUB000643643264.147392512C14H20N2O3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableFeruoylputrescineSFUVCMKSYKHYLD-FNORWQNLSA-N(2E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid264.3251.33e-01 g/l1.66-3.30InChI=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)=NCCCCN10.4094107341081184.688697597670118Show Entry
Syringaldehyde Not AvailablePHUB000644644182.057908802C9H10O4PolyphenolsPhenolic acidsMiscellaneous phenolic acidsNot AvailableNot AvailableNot Available3,5-Dimethoxy-4-hydroxybenzoic aldehydeKCDXJAYRVLXPFO-UHFFFAOYSA-N134-96-34-hydroxy-3,5-dimethoxybenzaldehyde182.1753.68e+00 g/l1.33-1.69InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3COC1=CC(C=O)=CC(OC)=C1O-4.60763160733213357.243570534496414WhiskyShow Entry
Vanillin 4-hydroxy-3-methoxybenzaldehydePHUB000645645152.047344118C8H8O3PolyphenolsPhenolic acidsHydroxybenzoic acidsNot AvailableNot AvailableNot Available3-Methoxy-4-hydroxybenzaldehyde; 4-Hydroxy-3-methoxy-benzoic aldehyde; 4-Hydroxy-3-methoxybenzaldehyde; Methylprotocatechuic aldehyde; p-Vanillin; Vanillic aldehydeMWOOGOJBHIARFG-UHFFFAOYSA-N121-33-54-hydroxy-3-methoxybenzaldehyde152.1495.05e+00 g/l1.31-1.48InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3COC1=CC(C=O)=CC=C1O-4.8955069553826947.807246236597697Vanilla / WhiskyVanillin 4-sulfate / Vanillin-4-glucuronideShow Entry
Verbascoside Not AvailablePHUB000646646624.205420459C29H36O15PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available2-(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; KusagininFBSKJMQYURKNSU-YHMBLVDVSA-N61276-17-3(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-enoate624.5929.66e-01 g/l1.09-2.81InChI=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/s1C[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-3.61218260899476869.010190895814455Olive, black / Olive, greenShow Entry
3,7-Dimethylquercetin Not AvailablePHUB000647647330.073952791C17H14O7PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available5,3',4'-Trihydroxy-3,7-dimethoxyflavoneLUJAXSNNYBCFEE-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one330.2926.33e-02 g/l3.00-3.72InChI=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,1-2H3COC1=CC2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(O)=C(O)C=C1-4.5679436631750287.139086625881624Show Entry
3-Methoxynobiletin Not AvailablePHUB000648648432.142032353C22H24O9PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available3,5,6,7,8,3',4'-HeptamethoxyflavoneSSXJHQZOHUYEGD-UHFFFAOYSA-N2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one432.4251.10e-02 g/l2.39-4.59InChI=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,1-7H3COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1-4.093866335295456Show Entry
3-Methoxysinensetin Not AvailablePHUB000649649402.131467668C21H22O8PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available3,5,6,7,3',4'-HexamethoxyflavoneCHXSDKWBSFDZEU-UHFFFAOYSA-N2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-4H-chromen-4-one402.3999.91e-03 g/l2.51-4.61InChI=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,1-6H3COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1-4.142935612696577Show Entry
5,3',4'-Trihydroxy-3-methoxy-6:7-methylenedioxyflavone 4'-O-glucuronide Not AvailablePHUB000650650520.085305324C23H20O14PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableCHIQYVBCRPLTQS-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 acid520.3991.06e+00 g/l1.22-2.69InChI=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/s1COC1=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=C1-3.6868279752815912.972260778180193SpinachShow Entry
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 4'-O-glucuronide Not AvailablePHUB000651651534.100955388C24H22O14PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableSYRSHYBWNZNHHW-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 acid534.4267.17e-01 g/l0.99-2.87InChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/m0/s1COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1-3.68682797606391473.057846389733059SpinachShow Entry
6,8-Dihydroxykaempferol Not AvailablePHUB000652652318.037567282C15H10O8PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available3,5,6,7,8,4'-HexahydroxyflavoneWZIBNDUAQVRELQ-UHFFFAOYSA-N318.2373.44e-01 g/l1.72-2.97InChI=1S/C15H10O8/c16-6-3-1-5(2-4-6)14-12(21)9(18)7-8(17)10(19)11(20)13(22)15(7)23-14/h1-4,16-17,19-22HOC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C(O)=C2OShow Entry
Kaempferol 3-O-glucoside Not AvailablePHUB000653653448.100561464C21H20O11PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableAstragalinJPUKWEQWGBDDQB-QSOFNFLRSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one448.381.58e+00 g/l0.52-2.45InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.981092371181666.3723484229657545Black tea / Broccoli / Green tea / StrawberryShow Entry
Quercetin 3-O-arabinoside Not AvailablePHUB000654654434.0849114C20H18O11PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl α-L-arabinofuranoside; Avicularin; Avicularoside; Fenicularin; Quercetin 3-O-arabinoside; Quercetin 3-α-L-arabinofuranosidePZZRDJXEMZMZFD-IEGSVRCHSA-N572-30-52-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one434.3531.38e+00 g/l0.70-2.50InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O-3.5265985532894116.372406805937166American cranberry / Apple / Cocoa / Cocoa beanShow Entry
Axillarin Not AvailablePHUB000655655346.068867411C17H14O8PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableQuercetagenin 3,6-dimethyl etherKIGVXRGRNLQNNI-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one346.2911.11e-01 g/l2.66-3.49InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC(O)=C(O)C=C2)C=C1O-4.6092712694922516.9019105720865355Show Entry
Chrysosplenetin Not AvailablePHUB000656656374.10016754C19H18O8PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailablePolycladin; Quercetagenin 3,6,7,3'-tetramethyl etherNBVTYGIYKCPHQN-UHFFFAOYSA-N5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one374.3454.47e-02 g/l2.66-3.92InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1-4.3108281154175517.712977157548502Show Entry
Fisetin Not AvailablePHUB000657657286.047738042C15H10O6PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableXHEFDIBZLJXQHF-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one286.2391.51e-01 g/l2.03-3.28InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20HOC1=CC=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1-3.8562477265818126.3180160019747795Fisetin / GeraldoneShow Entry
Galangin Not AvailablePHUB000658658270.052823422C15H10O5PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available3,5,7-TrihydroxyflavoneVCCRNZQBSJXYJD-UHFFFAOYSA-N3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one270.241.17e-01 g/l2.39-3.36InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19HOC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1-3.87767289533139136.383248543296597Show Entry
Galangin 3,5,7-trimethyl ether Not AvailablePHUB000659659312.099773615C18H16O5PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableCBTHKWVPSIGKMI-UHFFFAOYSA-N3,5,7-trimethoxy-2-phenyl-4H-chromen-4-one312.3212.85e-02 g/l3.25-4.04InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3COC1=CC(OC)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=CC=C1-4.402812604808886Show Entry
Quercetin 3-O-galactoside   Not AvailablePHUB000660660464.095476084C21H20O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableHyperin; HyperosideOVSQVDMCBVZWGM-DTGCRPNFSA-N2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one464.3791.95e+00 g/l0.47-2.38InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O-2.981092371181666.372405531686565Almond / American cranberry / Apple / Apple juice / Black tea / Blackberry / Green tea / MangoShow Entry
Isoquercitrin Not AvailablePHUB000661661464.095476084C21H20O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-glucofuranoside; 3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside; isoquercetin; Quercetin 3-glucoside; Quercetin 3-O-glucoside; quercetin 3-O-β-D-glucopyranosideOVSQVDMCBVZWGM-QSOFNFLRSA-N482-35-92-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one464.3791.95e+00 g/l0.47-2.38InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.981092371181666.372405531686565Apple / Apple juice / Black tea / Blackberry / Broccoli / Cocoa / Cocoa bean / Lettuce / Mango / Onion / Peach / Rooibos teaQuercetin / IsoquercitrinShow Entry
Isorhamnetin   Not AvailablePHUB000662662316.058302726C16H12O7PolyphenolsFlavonoidsFlavonols(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)3,5,7,4'-Tetrahydroxy-3'-methoxyflavone; 3'-MethylquercetinIZQSVPBOUDKVDZ-UHFFFAOYSA-N3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one316.2651.49e-01 g/l1.96-3.33InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1-3.95483765583703536.381413988597494OnionShow Entry
Isorhamnetin 3-O-galactoside Not AvailablePHUB000663663478.111126148C22H22O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableCQLRUIIRRZYHHS-UVHBULKNSA-N5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one478.4061.22e+00 g/l0.64-2.59InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1-2.981092371181666.374289082880093Show Entry
Isorhamnetin 3-O-glucoside Not AvailablePHUB000664664478.111126148C22H22O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableCQLRUIIRRZYHHS-LFXZADKFSA-N5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one478.4061.22e+00 g/l0.64-2.59InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1-2.981092371181666.374289082880093StrawberryShow Entry
Isorhamnetin 3-O-glucoside 7-O-rhamnoside Not AvailablePHUB000665665624.16903495C28H32O16PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableNEJKEXUJCSYMCC-PXBUXKMDSA-N5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one624.5482.53e+00 g/l-0.10-2.39InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1-3.61220035871440057.093579598370601Show Entry
Isorhamnetin 3-O-glucuronide Not AvailablePHUB000666666492.090390704C22H20O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)VVZWHOMBDMMRSC-NTKSAMNMSA-N36687-76-0(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid492.3891.71e+00 g/l1.40-2.46InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1[H][C@@]1(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.6868297480420712.647099411185527Quercetin / Quercetin 3,4'-O-diglucoside / Quercetin 4'-O-glucoside / Onion flavonolsShow Entry
Isorhamnetin 3-O-rutinoside Not AvailablePHUB000667667462.116211528C22H22O11PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableVCUKTRIKOSSHLY-HMMBGAFDSA-N3-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one462.4079.63e-01 g/l1.68-2.68InChI=1S/C22H22O11/c1-8(23)19-17(28)18(29)22(32-19)33-21-16(27)15-12(26)6-10(24)7-14(15)31-20(21)9-3-4-11(25)13(5-9)30-2/h3-8,17-19,22-26,28-29H,1-2H3/t8?,17-,18+,19-,22-/m0/s1COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@@H](C(C)O)[C@@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1-3.0557012397722656.3742891470788Show Entry
Isorhamnetin 4'-O-glucoside   Not AvailablePHUB000668668478.111126148C22H22O12PolyphenolsFlavonoidsFlavonols(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)3,4',5,7-Tetrahydroxy-3'-methoxyflavone; Isorhamnetin 4'-glucoside; isorhamnetin 4'-O-β-D-glucopyranosideVTDBDVABTGGRMO-UHFFFAOYSA-N58902-89-93,5,7-trihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one478.4068.97e-01 g/l0.50-2.73InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1-2.98109235490720266.382265411814353Onion / red onionShow Entry
Isorhamnetin 7-O-rhamnoside Not AvailablePHUB000669669478.111126148C22H22O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableYCUNOXSUHVGZRI-XMHBHJPISA-N3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one478.4061.07e+00 g/l0.49-2.65InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1-2.9810923437586677.089468804876817Show Entry
Jaceidin 4'-O-glucuronide Not AvailablePHUB000670670536.116605453C24H24O14PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableIXUDTZUOBGRRSD-NKUGBYDDSA-N(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid536.4429.80e-01 g/l1.33-2.74InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O-3.68682797606391473.0577995885587788Show Entry
Kaempferide Not AvailablePHUB000671671299.056111654C16H11O6PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available3,5,7-Trihydroxy-4'-methoxyflavone; 4'-MethylkaempferolSQFSKOYWJBQGKQ-UHFFFAOYSA-M5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olate299.2591.24e-01 g/l2.76-3.41InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1COC1=CC=C(C=C1)C1=C([O-])C(=O)C2=C(O)C=C(O)C=C2O1-3.887559034881936.383164711761815Show Entry
Kaempferol Not AvailablePHUB000672672286.047738042C15H10O6PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available3,5,7,4'-TetrahydroxyflavoneIYRMWMYZSQPJKC-UHFFFAOYSA-N3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one286.2391.78e-01 g/l1.99-3.21InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20HOC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1-3.9216266505038366.3798758258778765Acerola / Black tea / Broccoli / Common cabbage / OnionKaempferol 3-O-glucuronideShow Entry
Kaempferol 3,7,4'-O-triglucoside Not AvailablePHUB000673673772.206208308C33H40O21PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableGZKTYMIMRMNEII-GZIDCZEMSA-N5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one772.6627.55e+00 g/l-1.21-2.01InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-11-3-1-10(2-4-11)29-30(54-33-28(47)25(44)21(40)17(9-36)53-33)22(41)18-13(37)5-12(6-14(18)50-29)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O-3.64839539525055177.098764051444227Show Entry
Kaempferol 3,7-O-diglucoside Not AvailablePHUB000674674610.153384886C27H30O16PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableXFFQVRFGLSBFON-DEFKTLOSSA-N610.521InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OBroccoli / FlaxseedShow Entry
Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside Not AvailablePHUB000675675784.206208308C34H40O21PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableUNWFAGYVJIJZNQ-KINVIYQBSA-N[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonate784.6734.87e+00 g/l0.08-2.21InChI=1S/C34H40O21/c1-10-19(37)23(41)26(44)31(49-10)51-14-7-15(36)18-16(8-14)52-28(12-3-5-13(35)6-4-12)29(22(18)40)54-33-30(25(43)21(39)17(53-33)9-48-34(46)47)55-32-27(45)24(42)20(38)11(2)50-32/h3-8,10-11,17,19-21,23-27,30-33,35-39,41-45H,9H2,1-2H3,(H,46,47)/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(O)=O)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O-3.67650670421716.259816505158913Show Entry
Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside Not AvailablePHUB000676676740.216379068C33H40O19PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableDDELFAUOHDSZJL-KINVIYQBSA-N3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one740.6646.09e+00 g/l-0.26-2.09InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O-3.64869224895739967.083348629193729Show Entry
Kaempferol 3-O-(6''-malonyl-glucoside) Not AvailablePHUB000677677534.100955388C24H22O14PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableXEXCLTHHXIWUHO-UJKBSQBPSA-N3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid534.4268.22e-01 g/l1.21-2.81InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H]1O-3.6491030749341823.485466440200127Show Entry
Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside Not AvailablePHUB000678678636.16903495C29H32O16PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableGMYLPJSOUAYAGD-UGFNMZIJSA-N[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetate636.5591.64e+00 g/l0.45-2.59InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1C[C@@H]1O[C@@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O)C3=O)=C2)[C@H](O)[C@H](O)[C@H]1O-3.61220035871440057.08334978230715Show Entry
Kaempferol 3-O-acetyl-glucoside Not AvailablePHUB000679679490.111126148C23H22O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableAKENCGNASJPQNR-LNNZMUSMSA-N[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate490.4179.67e-01 g/l1.46-2.71InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-3.6491028644426616.37234842491601Show Entry
Kaempferol 3-O-galactoside 7-O-rhamnoside Not AvailablePHUB000680680594.158470266C27H30O15PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableJYXSWDCPHRTYGU-VYARGGPUSA-N5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one594.5222.61e+00 g/l-0.18-2.36InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O-3.61220035871440057.083349784459057Show Entry
Kaempferol 3-O-glucosyl-rhamnosyl-galactoside Not AvailablePHUB000681681756.211293688C33H40O20PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableMFIXKYXSBNIMPX-CHLFRWFTSA-N3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one756.6638.88e+00 g/l-0.59-1.93InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O-3.6786216345029476.37234752867248Show Entry
Kaempferol 3-O-glucosyl-rhamnosyl-glucoside Not AvailablePHUB000682682756.211293688C33H40O20PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableMFIXKYXSBNIMPX-PBVGSPQASA-N3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one756.6638.88e+00 g/l-0.59-1.93InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O-3.6786216345029476.37234752867248Black teaShow Entry
Kaempferol 3-O-glucuronide   Not AvailablePHUB000683683462.07982602C21H18O12PolyphenolsFlavonoidsFlavonols(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)FNTJVYCFNVUBOL-UHFFFAOYSA-N6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid462.3631.96e+00 g/l1.40-2.37InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O-3.6868297480420312.7116346228792803StrawberryKaempferol 3-O-glucuronideShow Entry
Kaempferol 3-O-rhamnoside Not AvailablePHUB000684684431.098370392C21H19O10PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableSOSLMHZOJATCCP-MKMJNHTISA-M7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-5-olate431.3741.19e+00 g/l1.38-2.58InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21+/m0/s1C[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC([O-])=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O-3.61220040817259366.372348629689458Show Entry
Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside Not AvailablePHUB000685685740.216379068C33H40O19PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableWQRYALSJYYLFRY-YBDKOUSASA-N3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one740.6646.58e+00 g/l-0.12-2.05InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,30+,31-,32-,33+/m0/s1C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O-3.67650670298602176.372347870294999Show Entry
Kaempferol 3-O-rutinoside Not AvailablePHUB000686686594.158470266C27H30O15PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableKaempferol 3-O-rhamnosyl-glucoside; NicotiflorineRTATXGUCZHCSNG-QHWHWDPRSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one594.5223.07e+00 g/l0.07-2.29InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O-3.64868604378837926.372347889256069Almond / Apricot / Black tea / Green tea / StrawberryShow Entry
Kaempferol 3-O-sophoroside Not AvailablePHUB000687687610.153384886C27H30O16PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableLKZDFKLGDGSGEO-UJECXLDQSA-N3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one610.5216.07e+00 g/l-0.55-2.00InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-3.64837759576317346.372347146052017BroccoliShow Entry
Kaempferol 3-O-sophoroside 7-O-glucoside Not AvailablePHUB000688688772.206208308C33H40O21PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableMBFNAZBJKVFNKZ-UHFFFAOYSA-N3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one772.6621.27e+01 g/l-0.96-1.78InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O-3.6486922489988977.083345709135375Show Entry
Kaempferol 3-O-xylosyl-glucoside Not AvailablePHUB000689689580.142820202C26H28O15PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableXZTRGHMNLXAJPZ-DGBSRBSYSA-N3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one580.4952.95e+00 g/l-0.18-2.29InChI=1S/C26H28O15/c27-7-14-17(31)21(35)25(39-14)37-8-15-18(32)20(34)22(36)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O-3.64868604382881456.372347887426173Show Entry
Kaempferol 3-O-xylosyl-rutinoside Not AvailablePHUB000690690740.216379068C33H40O19PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableUYVBMGULWGRDQT-VLYLGZBPSA-N3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one740.6646.09e+00 g/l-0.12-2.08InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O-3.6765054946406616.37234753016903Show Entry
Kaempferol 7-O-glucoside Not AvailablePHUB000691691448.100561464C21H20O11PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableYPWHZCPMOQGCDQ-CXWQUDHASA-N3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one448.381.30e+00 g/l0.33-2.54InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21?/m1/s1OC[C@H]1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.9810923437586677.0813877743095714Show Entry
3-O-Methylgalangin Not AvailablePHUB000692692284.068473486C16H12O5PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableLYISDADPVOHJBJ-UHFFFAOYSA-N5,7-dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one284.2676.63e-02 g/l3.49-3.63InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=CC=C1-4.87471148742766.380966681237773Show Entry
Morin Not AvailablePHUB000693693302.042652662C15H10O7PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available3,5,7,2',4'-PentahydroxyflavoneYXOLAZRVSSWPPT-UHFFFAOYSA-N2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one302.2383.05e-01 g/l2.23-3.00InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21HOC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1-4.0631752076381236.368742132089664MorinShow Entry
Myricetin Not AvailablePHUB000694694318.037567282C15H10O8PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available3,5,7,3',4',5'-HexahydroxyflavoneIKMDFBPHZNJCSN-UHFFFAOYSA-N3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one318.2373.01e-01 g/l1.66-3.02InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22HOC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1-4.0507601996555876.37283944754045American cranberry / Black tea / Blackberry / Blackcurrant / Broccoli / Common bean / Common cabbage / European cranberry / Red wine / StrawberryMyricetin 3-O-glucuronide / Myricetin 5-O-glucuronide / Myricetin 7-O-glucuronideShow Entry
Myricetin 3-O-arabinoside Not AvailablePHUB000695695450.07982602C20H18O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableOXJKSVCEIOYZQL-UHFFFAOYSA-N3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one450.3521.68e+00 g/l0.65-2.43InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O-2.9811524164655156.367302500273735American cranberryShow Entry
Myricetin 3-O-galactoside Not AvailablePHUB000696696480.090390704C21H20O13PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableFOHXFLPXBUAOJM-MGMURXEASA-N5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one480.3782.31e+00 g/l0.49-2.32InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O-3.64839539525055266.367302414620619Show Entry
Myricetin 3-O-glucoside Not AvailablePHUB000697697480.090390704C21H20O13PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableZJYAVUPWMNHHEU-GFOOFYSOSA-N2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5,7-trihydroxy-4H-chromen-4-one480.3782.23e+00 g/l0.44-2.33InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1OC[C@H]1O[C@@H](OC2=CC(=CC(O)=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O-3.6483953659570166.380127754542943Show Entry
Myricetin 3-O-rutinoside Not AvailablePHUB000698698626.148299506C27H30O17PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableMyricetin 3-O-rhamnosyl-glucosideQCIILLDRJZPUDI-UHFFFAOYSA-N5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one626.524.45e+00 g/l0.23-2.15InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O-3.6789566937011246.36730207591528Show Entry
Myricitrin Not AvailablePHUB000699699464.095476084C21H20O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableMyricetin 3-O-rhamnosideDCYOADKBABEMIQ-OWMUPTOHSA-N5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one464.3792.43e+00 g/l1.18-2.28InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O-3.61220040817259366.367302617798704Show Entry
Patuletin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside Not AvailablePHUB000700700964.248467046C43H48O25PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableVSMDAOFJZBLZOB-JFGFUAGISA-N(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate964.8321.49e+00 g/l1.00-2.81InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=C4)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1-3.69372159205225846.895958524867266SpinachShow Entry
Patuletin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside Not AvailablePHUB000701701788.201122928C33H40O22PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableIQBTXBIIGNASBG-UHFFFAOYSA-N3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one788.6619.58e+00 g/l-0.74-1.92InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O-3.6858474311352056.896420818445032SpinachShow Entry
Quercetin   Not AvailablePHUB000702702302.042652662C15H10O7PolyphenolsFlavonoidsFlavonols(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one; 3,5,7,3',4'-Pentahydroxyflavone; Meletin; Quercetine; Quercetol; SophoretinREFJWTPEDVJJIY-UHFFFAOYSA-N117-39-52-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one302.2382.61e-01 g/l1.81-3.06InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21HOC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1-3.98964468301512956.379031589669055Acerola / American cranberry / Angelica / Apple / Apple juice / Black tea / Blackberry / Broccoli / Cherry tomato / European cranberry / Green tea / Lettuce / Onion / Orange juice / Parsnip / Tomato2,4,6-Trihydroxybenzoic acid / 2-Methoxyphenylacetic acid / 4-Ethylbenzoic acid / 4-Ethylphenol / Benzoic acid / Isorhamnetin / Isorhamnetin 3-O-glucuronide / Isorhamnetin 7-O-glucuronide / Phloroglucinol / Protocatechuic acid / Quercetin 3'-O-glucuronide / Quercetin 3-O-glucuronide / Quercetin 4'-O-glucuronide / Quercetin 7-O-glucuronide / Quercetin glucuronide / Quercetin diglucuronide / Methylquercetin diglucuronide / Quercetin sulfo-glucuronide / Isorhamnetin 4'-O-glucuronide / Quercetin 3'-O-sulfate / Quercetin sulfate / Phloretic acid / Quercetin 7-O-sulfate / 3',4'-Dihydroxyphenylacetic acid / Homovanillic acid / 3-Hydroxyhippuric acid / 4-Hydroxyhippuric acid / 3'-Hydroxyphenylacetic acid / 4'-Hydroxyphenylacetic acid / Quercetin / Tamarixetin / Resorcinol glucuronide / Isorhamnetin 4'-O-glucosideShow Entry
Quercetin 3,4'-O-diglucoside Not AvailablePHUB000703703626.148299506C27H30O17PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableQuercetin 3,4'-di-O-beta-D-glucopyranoside; quercetin 3,4'-di-O-β-D-glucoside; Quercetin 3,4'-diglucosideRPVIQWDFJPYNJM-GOZNNCQSNA-N29125-80-25,7-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one626.524.59e+00 g/l-0.80-2.13 InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O-3.64839539525055176.374776309460325Onion / red onionQuercetin 3'-O-sulfate / Quercetin 3-O-glucuronide / Isorhamnetin 3-O-glucuronide / Quercetin diglucuronide / Quercetin sulfo-glucuronide / Quercetin 3'-O-glucuronideShow Entry
Quercetin 3-O-(6''-malonyl-glucoside) Not AvailablePHUB000704704550.095870008C24H22O15PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableNBQPHANHNTWDML-UJKBSQBPSA-N3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid550.4251.16e+00 g/l1.14-2.68InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@@H]1O-3.6491030749341823.4854665081416645LettuceShow Entry
Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside Not AvailablePHUB000705705712.14869343C30H32O20PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableZLQYEKDHCDLAGO-UHFFFAOYSA-N3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid712.5662.86e+00 g/l-0.01-2.40InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O-3.67894659673041023.485920672571437Show Entry
Quercetin 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside Not AvailablePHUB000706706652.16394957C29H32O17PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableQBFLREGYLMFMCL-UHFFFAOYSA-N(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate652.5581.84e+00 g/l0.42-2.55InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O-3.6491028644426617.083800052069922Show Entry
Quercetin 3-O-acetyl-rhamnoside Not AvailablePHUB000707707490.111126148C23H22O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableQYSPPPJDISHVRH-UHFFFAOYSA-N2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate490.4171.15e+00 g/l2.39-2.63InChI=1S/C23H22O12/c1-8-17(29)19(31)22(33-9(2)24)23(32-8)35-21-18(30)16-14(28)6-11(25)7-15(16)34-20(21)10-3-4-12(26)13(27)5-10/h3-8,17,19,22-23,25-29,31H,1-2H3CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)C(OC(C)=O)C(O)C1O-3.6129225728094436.372403248635596Show Entry
Quercetin 3-O-galactoside 7-O-rhamnoside Not AvailablePHUB000708708610.153384886C27H30O16PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableOTUCXMIQUNROBJ-QMDWLNLESA-N2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one610.5213.37e+00 g/l-0.24-2.26InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m1/s1C[C@H]1O[C@H](OC2=CC(O)=C3C(=O)C(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O-3.64839539525055177.083800054220682Show Entry
Quercetin 3-O-glucosyl-rhamnosyl-galactoside Not AvailablePHUB000709709772.206208308C33H40O21PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableXEFNBVWDOQCMSG-NMNTUQBFSA-N3-{[(2R,3S,4R,5S,6S)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one772.6621.04e+01 g/l-0.56-1.87InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m1/s1C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O-3.67895669370108676.372404742399407Black teaShow Entry
Quercetin 3-O-glucosyl-rhamnosyl-glucoside Not AvailablePHUB000710710772.206208308C33H40O21PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableXEFNBVWDOQCMSG-SMBODKLQSA-N3-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one772.6621.04e+01 g/l-0.56-1.87InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m1/s1C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O-3.67895669370108676.372404742399407Black teaShow Entry
Quercetin 3-O-glucosyl-xyloside Not AvailablePHUB000711711596.137734822C26H28O16PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableZFGBNYDDAJMWAZ-QVIYDXLUSA-N3-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one596.4943.65e+00 g/l-0.08-2.21InChI=1S/C26H28O16/c27-6-14-17(32)21(36)25(40-14)38-7-15-18(33)20(35)22(37)26(41-15)42-24-19(34)16-12(31)4-9(28)5-13(16)39-23(24)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-22,25-33,35-37H,6-7H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m0/s1OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O-3.67895669370114356.372405085874529Show Entry
Quercetin 3-O-glucuronide   Not AvailablePHUB000712712478.07474064C21H18O13PolyphenolsFlavonoidsFlavonols(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)miquelianin; quercetin-3-O-glucoronoside; quercetin-3-O-β-D-glucuronopyranoside; quercituronDUBCCGAQYVUYEU-UHFFFAOYSA-N22688-79-56-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid478.3622.40e+00 g/l1.37-2.30InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O-3.7319986993890752.6505516813380208Lettuce / StrawberryQuercetin 3-O-glucuronideShow Entry
Quercetin 3-O-rhamnosyl-galactoside Not AvailablePHUB000713713610.153384886C27H30O16PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableFYBMGZSDYDNBFX-FRGHCPTHSA-N3-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one610.5214.78e+00 g/l0.15-2.11InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m1/s1C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O-3.64869224895739966.372404347504425Show Entry
Quercetin 3-O-rhamnosyl-rhamnosyl-glucoside Not AvailablePHUB000714714756.211293688C33H40O20PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available2)-rhamnosyl-(1-> 6)-glucoside; Quercetin 3-O-rhamnosyl-(1-&gtPWFJILMZPHBSAY-YXVKQPDWSA-N3-{[(2R,3S,4R,5S,6S)-6-({[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one756.6636.15e+00 g/l-0.09-2.09InChI=1S/C33H40O20/c1-9-19(38)22(41)25(44)32(48-9)52-28-10(2)49-31(27(46)24(28)43)47-8-17-20(39)23(42)26(45)33(51-17)53-30-21(40)18-15(37)6-12(34)7-16(18)50-29(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-20,22-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,22+,23-,24-,25+,26+,27+,28-,31+,32-,33-/m1/s1C[C@H]1O[C@H](O[C@@H]2[C@@H](C)O[C@H](OC[C@@H]3O[C@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O-3.6833613624743536.372404755503032Show Entry
Quercetin 3-O-sophoroside Not AvailablePHUB000715715626.148299506C27H30O17PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableRDUAJIJVNHKTQC-WWXIKMEQSA-N3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one626.527.32e+00 g/l-0.50-1.93InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m0/s1OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O-3.6486922489988976.372404346007546BroccoliShow Entry
Quercetin 3-O-xyloside Not AvailablePHUB000716716434.0849114C20H18O11PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-xylopyranoside; Quercetin 3-glycosides; Monoglycosides, 3-O-β-D-Xylopyranoside; quercetin-3-O-β-D-xylopyranoside; ReynoutrinPZZRDJXEMZMZFD-NLUOOAQGSA-N549-32-62-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one434.3531.38e+00 g/l0.70-2.50InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m0/s1O[C@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O-3.5265985532894116.372406805937166Apple / BlackberryShow Entry
Quercetin 3-O-xylosyl-glucuronide Not AvailablePHUB000717717610.116999377C26H26O17PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableDKHSNOLJPXJJMD-GQDNDFQBSA-N(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate610.4775.45e+00 g/l0.33-2.05InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-20,23,25-32,34-37H,6H2/t13-,15+,17+,18+,19-,20-,23+,25+,26-/m1/s1OC[C@H]1O[C@@H](OC(=O)[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O-3.6868351807093956.372403602829371BlackberryShow Entry
Quercetin 3-O-xylosyl-rutinoside Not AvailablePHUB000718718742.195643624C32H38O20PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableRLTNQOUWXZXZCS-MGURYUNNSA-N3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one742.6369.23e+00 g/l-0.38-1.91InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m1/s1C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O-3.6764969324490436.372404006048783Show Entry
Quercetin 7,4'-O-diglucoside Not AvailablePHUB000719719626.148299506C27H30O17PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableQZXHFNCQMMUANB-UINLEYECSA-N3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one626.523.23e+00 g/l-0.81-2.29InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-3.64839536587338087.089659355113299OnionShow Entry
Quercitrin Not AvailablePHUB000720720448.100561464C21H20O11PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableQuercetin 3-O-rhamnoside; Quercetrin; QuercitinOXGUCUVFOIWWQJ-VTYNJFMCSA-N2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one448.381.79e+00 g/l1.31-2.40InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m1/s1C[C@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O-3.61220040817259366.372405738137058American cranberry / Apple / Apple juice / Black tea / Lettuce / Olive, black / Rooibos teaIsorhamnetinShow Entry
Rhamnetin Not AvailablePHUB000721721316.058302726C16H12O7PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available7-Methyl-quercetinJGUZGNYPMHHYRK-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one316.2651.50e-01 g/l1.97-3.33InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1-3.95555233398790357.12884478998072Show Entry
Rutin Not AvailablePHUB000722722610.153384886C27H30O16PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableBirutan; Quercetin 3-O-rhamnosyl-glucoside; Quercetin 3-O-rutinoside; Quercetin 3-rutinoside; Rutinic acid; Rutoside; Sophorin; Vitamin PIKGXIBQEEMLURG-GGFYDIPBSA-N2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one610.5213.54e+00 g/l0.15-2.24InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m1/s1C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O-3.6764969324490436.372405087704667Apple juice / Apricot / Asparagus / Black tea / Blackberry / Cherry tomato / Green tea / Mate / Olive, black / Peach / Rooibos tea / Star anise / Sweet cherry3',4'-Dihydroxyphenylacetic acid / Homovanillic acid / 3-Hydroxyhippuric acid / 4-Hydroxyhippuric acid / Quercetin / 3'-Hydroxyphenylacetic acidShow Entry
Spinacetin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside Not AvailablePHUB000723723978.26411711C44H50O25PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableOWEXXLIDPNHERV-LXEZMJNLSA-N(2S,3S,4R,5R,6R)-2-{[(3R,4S,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate978.8591.22e+00 g/l1.07-2.90InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34+,38+,39+,40-,41+,42-,43-,44+/m1/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](OCC3O[C@H](OC4=C(OC5=CC(O)=C(OC)C(O)=C5C4=O)C4=CC(OC)=C(O)C=C4)[C@@H](O[C@H]4OC[C@@](O)(CO)[C@@H]4O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@H]2O)=C1-3.68584743114410036.902278288148518SpinachShow Entry
Spinacetin 3-O-(2''-p-coumaroylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside Not AvailablePHUB000724724948.253552426C43H48O24PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableCRMQLXUPYMVANT-RXEOWQBESA-N(2S,3S,4R,5R,6R)-2-{[(3R,4R,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate948.8331.25e+00 g/l1.03-2.88InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m1/s1COC1=C(O)C=CC(=C1)C1=C(O[C@H]2OC(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2OC[C@@](O)(CO)[C@@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1-3.68584743114410036.901364376831048Show Entry
Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside Not AvailablePHUB000725725802.216772992C34H42O22PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableNVYWCFHFPXGDKS-UHFFFAOYSA-N3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one802.6887.33e+00 g/l-0.67-2.04InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O-3.67861307213049446.902747375608618SpinachShow Entry
Spinacetin 3-O-glucosyl-(1->6)-glucoside Not AvailablePHUB000726726670.174514255C29H34O18PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableZZNVCZGRNCQHCQ-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one670.5733.76e+00 g/l-0.31-2.25InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O-3.64868604382881626.902751336003259Show Entry
Trifolin Not AvailablePHUB000728728448.100561464C21H20O11PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableKaempferol 3-O-galactosideJPUKWEQWGBDDQB-MDYSSOIXSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one448.381.58e+00 g/l0.52-2.45InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21?/m0/s1OC[C@@H]1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O-2.981092371181666.3723484229657545Black teaShow Entry
Quercetin 4'-O-glucoside Not AvailablePHUB000729729464.095476084C21H20O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot Available3,3',4',5,7-Pentahydroxyflavone; 4'-O-β-D-Glucopyranoside; Quercetin 4'-glucoside; quercetin 4ʼ-O-β-D-glucopyranoside; Spiraein; SpiraeosideOIUBYZLTFSLSBY-HMGRVEAOSA-N20229-56-53,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one464.3791.59e+00 g/l0.63-2.46InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1OC[C@H]1O[C@@H](OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O-2.98109235490384266.38136982725467Onion / red onionIsorhamnetin / Tamarixetin / Quercetin glucose glucuronide / Quercetin 3'-O-sulfate / Quercetin 3-O-glucuronide / Isorhamnetin 3-O-glucuronide / Quercetin sulfo-glucuronide / Quercetin diglucuronide / Quercetin 3'-O-glucuronide / QuercetinShow Entry
Castalagin Not AvailablePHUB000730730934.071230957C41H26O26PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableUDYKDZHZAKSYCO-YREZVWEMSA-N(1S,2S,20S,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone934.6335.79e+00 g/l2.74-2.21InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31?,34-,35+,36+/m0/s1OC1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]1[C@H]2OC3=O-6.1772043212760636.838155491727213Show Entry
Castalin Not AvailablePHUB000731731632.064963804C27H20O18PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailablePPUHUWSVCUJGTD-WGPLYWIGSA-N(1R,2R,24S,25S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaene-4,22,27-trione632.4391.38e+01 g/l1.14-1.66InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20?,23+,24+/m0/s1OC[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@H]([C@@H]2OC(=O)C4=C3C(O)=C(O)C(O)=C4C2O)[C@H]1O-5.3568903599539376.820756825957909Show Entry
Casuarictin Not AvailablePHUB000732732936.086881022C41H28O26PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableSWRFKGRMQVLMKA-UHFFFAOYSA-N7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate936.6491.39e+00 g/l3.22-2.83InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12-6.17338188839580056.856283289552201Common walnut / StrawberryShow Entry
Casuarinin Not AvailablePHUB000733733936.086881022C41H28O26PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableMMQXBTULXAEKQE-YEMMZNTFSA-N(10S,11S)-10-[(14S,15R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate936.6492.18e+00 g/l2.89-2.63InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32?,34-,35+,36+/m0/s1OC1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]2[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1-5.3562552399528856.910140247118404Common walnutShow Entry
Geraniin Not AvailablePHUB000734734952.081795642C41H28O27PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableJQQBXPCJFAKSPG-QWSQOOQLSA-N(1S,7S,8R,26S,28R,29S,38S)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11(16),12,14,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate952.6485.66e+00 g/l2.36-2.23InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m0/s1OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@H]2OC(=O)C2=CC(=O)[C@@]4(O)OC5=C([C@@H]2C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]13-5.5548123054502887.088326009137934Show Entry
Lambertianin A Not AvailablePHUB0007357351870.158111979C82H54O52PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableFFZOOOCGCNFHAQ-UHFFFAOYSA-N7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate1871.2823.21e+00 g/l4.03-2.77InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12-6.4138619227560776.999165653619181Show Entry
Lambertianin B Not AvailablePHUB0007367361718.14715337C75H50O48PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableMFFFFOUPJAFCQB-UHFFFAOYSA-N36-({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate1719.1776.62e+00 g/l3.80-2.41InChI=1S/C75H50O48/c76-20-1-12(2-21(77)40(20)85)65(103)123-75-64-62(119-70(108)17-7-26(82)44(89)51(96)34(17)36-19(72(110)121-64)9-28(84)46(91)53(36)98)59-30(115-75)11-113-67(105)14-4-23(79)47(92)54(99)37(14)38-39(73(111)117-59)60(57(102)56(101)55(38)100)122-74-63-61(118-69(107)16-6-25(81)43(88)50(95)33(16)35-18(71(109)120-63)8-27(83)45(90)52(35)97)58-29(114-74)10-112-66(104)13-3-22(78)41(86)48(93)31(13)32-15(68(106)116-58)5-24(80)42(87)49(32)94/h1-9,29-30,58-59,61-64,74-102H,10-11H2OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12-5.1998221520755227.150271105457568Show Entry
Lambertianin C Not AvailablePHUB0007377372804.229342936C123H80O78PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableKPIIQBZSYJKNLJ-UHFFFAOYSA-N153059-16-636-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate2805.9158.14e+00 g/l4.42-2.54InChI=1S/C123H80O78/c124-33-1-20(2-34(125)66(33)138)106(167)199-121-104-101(194-114(175)28-12-42(133)72(144)82(154)55(28)58-31(117(178)197-104)15-45(136)75(147)85(58)157)96-50(188-121)18-183-110(171)24-8-38(129)77(149)87(159)60(24)62-64(119(180)191-96)98(93(165)91(163)89(62)161)186-48-6-22(4-36(127)68(48)140)108(169)201-123-105-102(195-115(176)29-13-43(134)73(145)83(155)56(29)59-32(118(179)198-105)16-46(137)76(148)86(59)158)97-51(189-123)19-184-111(172)25-9-39(130)78(150)88(160)61(25)63-65(120(181)192-97)99(94(166)92(164)90(63)162)185-47-5-21(3-35(126)67(47)139)107(168)200-122-103-100(193-113(174)27-11-41(132)71(143)81(153)54(27)57-30(116(177)196-103)14-44(135)74(146)84(57)156)95-49(187-122)17-182-109(170)23-7-37(128)69(141)79(151)52(23)53-26(112(173)190-95)10-40(131)70(142)80(53)152/h1-16,49-51,95-97,100-105,121-166H,17-19H2OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC8C8OC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)OC78)=C6C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12-6.4138619227560776.924097751075823Blackberry / Red raspberryShow Entry
Lambertianin D Not AvailablePHUB0007387383738.300573893C164H106O104PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableWZQCGDLPTFKQNG-UHFFFAOYSA-N7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3-{[20-(3-{[20-(3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoyloxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoyloxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate3740.548InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C(OC%10=CC(=CC(O)=C%10O)C(=O)OC%10OC%11COC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%11C%11OC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%10%11)=C9C(=O)OC8C8OC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC78)=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12-6.4138619227560776.889023453010189Show Entry
Pedunculagin Not AvailablePHUB000739739782.096657857C35H26O21PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableWZXIBMBWCQROBO-UHFFFAOYSA-N7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-20-methyl-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaene-4,17,25,38-tetrone782.5721.27e+00 g/l2.87-2.79InChI=1S/C35H26O21/c1-7-29-31(56-35(51)11-5-15(39)24(43)28(47)20(11)19-9(33(49)54-29)3-13(37)23(42)27(19)46)30-16(53-7)6-52-32(48)8-2-12(36)21(40)25(44)17(8)18-10(34(50)55-30)4-14(38)22(41)26(18)45/h2-5,7,16,29-31,36-47H,6H2,1H3CC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12-6.1733818833336776.856525495685655Blackberry / Common walnut / Red raspberryEllagic acidShow Entry
Potentillin Not AvailablePHUB000740740936.086881022C41H28O26PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableSWRFKGRMQVLMKA-UHFFFAOYSA-N7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate936.6491.39e+00 g/l3.22-2.83InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12-6.17338188839580056.856283289552201Blackberry / Red raspberryShow Entry
Punicalin A Not AvailablePHUB000743743782.060272348C34H22O22PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableIQHIEHIKNWLKFB-UHFFFAOYSA-N3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone782.5284.32e+00 g/l2.09-2.26InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C6C(OC(=O)C3=C46)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1O-4.8154709396487694.319403579723638Show Entry
Punicalin B Not AvailablePHUB000744744782.060272348C34H22O22PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableIQHIEHIKNWLKFB-UHFFFAOYSA-N3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone782.5284.32e+00 g/l2.09-2.26InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C6C(OC(=O)C3=C46)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1O-4.8154709396487694.319403579723638Show Entry
Punigluconin Not AvailablePHUB000745745818.081401717C34H26O24PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableFVFQELUCRYTKBG-UHFFFAOYSA-N3-[3,4,5,6,17,18,19-heptahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl]-3-hydroxy-2-(3,4,5-trihydroxybenzoyloxy)propanoic acid818.5581.62e+00 g/l2.60-2.70InChI=1S/C34H26O24/c35-10-1-7(2-11(36)19(10)40)31(51)56-15-6-55-33(53)9-5-14(39)21(42)22(43)16(9)17-18(24(45)26(47)25(46)23(17)44)34(54)57-28(15)27(48)29(30(49)50)58-32(52)8-3-12(37)20(41)13(38)4-8/h1-5,15,27-29,35-48H,6H2,(H,49,50)OC(C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O)C1OC(=O)C2=C(O)C(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1-4.2743616012102012.3842560292517834Show Entry
Sanguiin H-10 Not AvailablePHUB0007467461568.151844826C68H48O44PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableGMFLQAPBSLUKQB-UHFFFAOYSA-N3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate1569.0882.37e+00 g/l3.70-2.82InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2OC1C(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C3=C2C(=O)OC2C(COC(=O)C4=C3C(O)=C(O)C(O)=C4)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC23)=C(O)C(O)=C1-6.4138619227505316.9999077189711025Red raspberryShow Entry
Sanguiin H-2 Not AvailablePHUB0007477471104.09275425C48H32O31PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableVQIUUNUVZNWSSC-UHFFFAOYSA-N3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid1104.7531.34e+00 g/l3.63-2.92InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC2OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C2OC3=O)=C1-6.1756690338385513.9208762645692095Show Entry
Sanguiin H-6 Not AvailablePHUB0007487481870.158111979C82H54O52PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableFFZOOOCGCNFHAQ-UHFFFAOYSA-N7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate1871.2823.21e+00 g/l4.03-2.77InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12-6.4138619227560776.999165653619181Blackberry / Red raspberry / StrawberryEllagic acidShow Entry
Vescalagin Not AvailablePHUB000749749934.071230957C41H26O26PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableUDYKDZHZAKSYCO-YREZVWEMSA-N(1S,2S,20S,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone934.6335.79e+00 g/l2.74-2.21InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31?,34-,35+,36+/m0/s1OC1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]1[C@H]2OC3=O-6.1772043212760636.838155491727213Show Entry
Vescalin Not AvailablePHUB000750750632.064963804C27H20O18PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailablePPUHUWSVCUJGTD-WGPLYWIGSA-N(1R,2R,24S,25S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaene-4,22,27-trione632.4391.38e+01 g/l1.14-1.66InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20?,23+,24+/m0/s1OC[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@H]([C@@H]2OC(=O)C4=C3C(O)=C(O)C(O)=C4C2O)[C@H]1O-5.3568903599539376.820756825957909Show Entry
E-Ajoene Not AvailablePHUB000751751234.020678593C9H14OS3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableIXELFRRANAOWSF-FNORWQNLNA-N92284-99-63-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene234.391.40e+00 g/l2.58-2.22InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+ C=CCSS\C=C\CS(=O)CC=C-8.10467155594720416.08971127302001GarlicShow Entry
Z-Ajoene Not AvailablePHUB000752752234.020678593C9H14OS3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableIXELFRRANAOWSF-ALCCZGGFSA-N92285-00-23-{[(1Z)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene234.391.40e+00 g/l2.58-2.22InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-C=CCSS\C=C/CS(=O)CC=C-8.10467155594720416.08971127302001GarlicShow Entry
Allicin   Not AvailablePHUB000753753162.01730729C6H10OS2Miscellaneous phytochemicalsThiosulfinatesNot AvailableMiscellaneous phytochemical metabolitesThiosulfinate metabolitesNot Available2-Propene-1-sulfinothioic acid S-2-propenyl ester; Diallyl thiosulfinate; S-Oxodiallyl disulfide; thio-2-propene-1-sulfinic acid S-allyl esterJDLKFOPOAOFWQN-UHFFFAOYSA-N539-86-63-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene162.276.13e+00 g/l1.16-1.42InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2C=CCSS(=O)CC=C-5.684360672307593Garlic / OnionShow Entry
Alliin Not AvailablePHUB000754754177.045964392C6H11NO3SMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available(S)-3-(Allylsulphinyl)-L-alanine; S-allyl-L-cysteine sulfoxide; S-allylcysteine sulfoxideXUHLIQGRKRUKPH-SVRVQNHINA-N556-27-4(2R)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid177.223.85e+01 g/l-2.14-0.66InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 NC(CS(=O)CC=C)C(O)=O8.4479514645749741.837251426076854GarlicShow Entry
Diallyl disulfide Not AvailablePHUB000755755146.02239267C6H10S2Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available2-propenyl disulphide; 3-(allyldisulfanyl)-1-propene; 3,3'-disulfanediylbis(prop-1-ene); 3,3'-dithiobis(prop-1-ene); 4,5-dithia-1,7-octadiene; Allyl disulfide; DADS; Diallyl disulphidePFRGXCVKLLPLIP-UHFFFAOYSA-N2179-57-93-(prop-2-en-1-yldisulfanyl)prop-1-ene146.271.05e-01 g/l2.74-3.14InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2C=CCSSCC=CGarlic / OnionShow Entry
Diallyl sulfide Not AvailablePHUB000756756114.050321496C6H10SMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableAllyl sulfide; DAS; Diallyl monosulphide; Thioallyl etherUBJVUCKUDDKUJF-UHFFFAOYSA-N3-(prop-2-en-1-ylsulfanyl)prop-1-ene114.212.64e-01 g/l2.12-2.64InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2C=CCSCC=CGarlicShow Entry
Diallyl trisulfide Not AvailablePHUB000757757177.994463844C6H10S3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available4,5,6-Trithia-1,8-nonadiene; Allitridin; allyl trisulfide; DATS; di-2-propenyl trisulfide; Diallyl trisulphide; diallyltrisulfaneUBAXRAHSPKWNCX-UHFFFAOYSA-N2050-87-5bis(prop-2-en-1-yl)trisulfane178.337.81e-02 g/l2.74-3.36InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2C=CCSSSCC=CGarlic / OnionShow Entry
Diallyl tetrasulfide Not AvailablePHUB000758758209.966535018C6H10S4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableDATTS; Diallyl tetrasulphideRMKCQUWJDRTEHE-UHFFFAOYSA-Nbis(prop-2-en-1-yl)tetrasulfane210.396.61e-02 g/l2.60-3.50InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2C=CCSSSSCC=CGarlic / OnionShow Entry
Dimethyl trisulfide Not AvailablePHUB000759759125.963163715C2H6S3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available2,3,4-Trithiapentane; Methyl trisulfideYWHLKYXPLRWGSE-UHFFFAOYSA-Ndimethyltrisulfane126.252.20e+00 g/l1.26-1.76InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3CSSSCGarlic / OnionShow Entry
Dipropyl disulfide Not AvailablePHUB000760760150.053692799C6H14S2Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailablePropyl disulfideALVPFGSHPUPROW-UHFFFAOYSA-N1-(propyldisulfanyl)propane150.31.45e-01 g/l3.57-3.02InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3CCCSSCCCGarlic / OnionShow Entry
Methyl allyl disulfide Not AvailablePHUB000761761120.006742606C4H8S2Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableXNZOTQPMYMCTBZ-UHFFFAOYSA-N3-(methyldisulfanyl)prop-1-ene120.236.62e-01 g/l1.82-2.26InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3CSSCC=COnionShow Entry
Propane-1-thiol Not AvailablePHUB00076276276.034671432C3H8SMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available1-Mercaptopropane; Propyl mercaptanSUVIGLJNEAMWEG-UHFFFAOYSA-Npropane-1-thiol76.164.99e+00 g/l1.72-1.18InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3CCCS10.203268386999644Common bean / Common pea / Leek / Onion / PotatoShow Entry
Propane-2-thiol Not AvailablePHUB00076376376.034671432C3H8SMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available2-Mercaptopropane; Isopropyl mercaptanKJRCEJOSASVSRA-UHFFFAOYSA-Npropane-2-thiol76.164.54e+00 g/l1.69-1.22InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3CC(C)S10.122805485332867PotatoShow Entry
Propanethial S-oxide Not AvailablePHUB00076476490.013935987C3H6OSMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available(Z)-propanethial S-oxide; (Z)-propylidenesulfoniumolate; 1-Sulfinylpropane; Lachrymatory factor; Thiopropanal S-oxideBAZSXBOAXJLRNH-UHFFFAOYSA-N70565-74-1, 32157-29-21-sulfinylidenepropane90.146.42e+01 g/l-0.15-0.15InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3CCC=S=OOnion / red onionShow Entry
Diethyl trisulfide Not AvailablePHUB000765765153.994463844C4H10S3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableOPMRTBDRQRSNDN-UHFFFAOYSA-Ndiethyltrisulfane154.34.64e-01 g/l2.45-2.52InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3CCSSSCCGarlic / OnionShow Entry
Dipropyl trisulfide Not AvailablePHUB000766766182.025763973C6H14S3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableGAZXPZNJTZIGBO-UHFFFAOYSA-Ndipropyltrisulfane182.361.55e-01 g/l3.37-3.07InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3CCCSSSCCCGarlic / OnionShow Entry
Dimethyl tetrasulfide Not AvailablePHUB000767767157.935234889C2H6S4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNPNIZCVKXVRCHF-UHFFFAOYSA-Ndimethyltetrasulfane158.318.89e-01 g/l1.04-2.25InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3CSSSSCGarlic / OnionShow Entry
Diethyl tetrasulfide Not AvailablePHUB000768768213.997835147C6H14S4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableDipropyl tetrasulfideGJKGKILUTIBVOI-UHFFFAOYSA-Ndipropyltetrasulfane214.421.06e-01 g/l3.35-3.31InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3CCCSSSSCCCGarlic / OnionShow Entry
E-10 devinylajoene Not AvailablePHUB000769769208.005028528C7H12OS3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableAHJWMSQZOWKKJQ-SNAWJCMRSA-N(1E)-1-(methyldisulfanyl)-3-(prop-2-ene-1-sulfinyl)prop-1-ene208.355.19e+00 g/l1.74-1.60InChI=1S/C7H12OS3/c1-3-6-11(8)7-4-5-10-9-2/h3-5H,1,6-7H2,2H3/b5-4+CSS\C=C\CS(=O)CC=C-8.10467155588265716.098261318441015GarlicShow Entry
Z-10 devinylajoene Not AvailablePHUB000770770208.005028528C7H12OS3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableAHJWMSQZOWKKJQ-PLNGDYQASA-N(1Z)-1-(methyldisulfanyl)-3-(prop-2-ene-1-sulfinyl)prop-1-ene208.355.19e+00 g/l1.74-1.60InChI=1S/C7H12OS3/c1-3-6-11(8)7-4-5-10-9-2/h3-5H,1,6-7H2,2H3/b5-4-CSS\C=C/CS(=O)CC=C-8.10467155588265716.098261318441015GarlicShow Entry
Methyl allyl thiosulfinate Not AvailablePHUB000771771136.001657226C4H8OS2Miscellaneous phytochemicalsThiosulfinatesNot AvailableNot AvailableNot AvailableNot AvailableBBZQGJLFMJHRSD-UHFFFAOYSA-N3-(methanesulfinylsulfanyl)prop-1-ene136.232.40e+01 g/l0.50-0.75InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3H,1,4H2,2H3CS(=O)SCC=C-5.598599105501019GarlicShow Entry
Isoalliin Not AvailablePHUB000772772177.045964392C6H11NO3SMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableOKYHUOHBRKWCQJ-NSCUHMNNSA-N2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid177.221.96e+01 g/l-1.82-0.96InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+C\C=C\S(=O)CC(N)C(O)=O8.4378672185158051.837072825666763OnionShow Entry
Agmatine Not AvailablePHUB000773773130.121846467C5H14N4N-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot Available(4-Aminobutyl)guanidine; 1-Amino-4-guanidobutaneQYPPJABKJHAVHS-UHFFFAOYSA-NN-(4-aminobutyl)guanidine130.1953.61e+00 g/l-1.01-1.56InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)NCCCCNC(N)=N12.605114263747222Barley / Lentils / Radish, Japanese / Sesame / Soy beanShow Entry
Cadaverine Not AvailablePHUB000774774102.115698459C5H14N2N-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot AvailableAnimal coniine; Pentamethylenediamine; Pentane-1,5-diamineVHRGRCVQAFMJIZ-UHFFFAOYSA-Npentane-1,5-diamine102.1818.91e+01 g/l-0.27-0.06InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2NCCCCCN10.506503804690274Common pea / Lentils / Mung bean / Radish, Japanese / Soy beanShow Entry
Dopamine Not AvailablePHUB000775775153.078978598C8H11NO2N-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot Available3-Hydroxytyramine; 3,4-Dihydroxyphenethylamine; 4-(2-Aminoethyl)benzene-1,2-diol; 4-(2-Aminoethyl)pyrocatecholVYFYYTLLBUKUHU-UHFFFAOYSA-N4-(2-aminoethyl)benzene-1,2-diol153.1817.43e+00 g/l-0.40-1.31InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2NCCC1=CC(O)=C(O)C=C19.27145620253588210.007776384659529BananaDopamine 3-O-sulfate / Dopamine 4-O-sulfate / 3-Methoxytyramine sulfateShow Entry
Gramine Not AvailablePHUB000776776174.115698459C11H14N2N-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot Available3-(Dimethylaminomethyl)indole; Donaxine; DoramineOCDGBSUVYYVKQZ-UHFFFAOYSA-N[(1H-indol-3-yl)methyl]dimethylamine174.2473.43e+00 g/l2.01-1.71InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3CN(C)CC1=CNC2=CC=CC=C128.98571678927365315.973408350193873Show Entry
Histamine Not AvailablePHUB000777777111.079647302C5H9N3N-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot Available4-(2-Aminoethyl)imidazole; 4-Imidazoleethylamine; Beta-Aminoethylglyoxaline; ErgamineNTYJJOPFIAHURM-UHFFFAOYSA-N2-(1H-imidazol-4-yl)ethan-1-amine111.1481.69e+02 g/l-0.690.18InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)NCCC1=CNC=N19.57645310940149114.456615295256656Banana / Spinach / Sweet orangeShow Entry
Hordenine Not AvailablePHUB000778778165.115364107C10H15NON-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot Available4-(2-Dimethylamino)ethylphenol; N,N-DimethyltyramineKUBCEEMXQZUPDQ-UHFFFAOYSA-N4-[2-(dimethylamino)ethyl]phenol165.2362.97e+01 g/l1.76-0.75InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3CN(C)CCC1=CC=C(O)C=C19.18773951833525810.308363804255436Show Entry
Noradrenaline (L-) Not AvailablePHUB000779779169.073893218C8H11NO3N-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot AvailableNorepinephrine (L-)SFLSHLFXELFNJZ-QMMMGPOBSA-N4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol169.181.25e+01 g/l-1.40-1.13InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1NC[C@H](O)C1=CC(O)=C(O)C=C18.848472639425999.500884650011601BananaShow Entry
Phenethylamine Not AvailablePHUB000780780121.089149358C8H11NN-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot Available1-Amino-2-phenylethane; Aminoethylbenzene (beta-); Benzeneethanamine; PEABHHGXPLMPWCGHP-UHFFFAOYSA-N2-phenylethan-1-amine121.1832.19e+00 g/l1.41-1.74InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2NCCC1=CC=CC=C19.791742642861854BananaShow Entry
Putrescine Not AvailablePHUB00078178188.100048394C4H12N2N-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot AvailableButane-1,4-diamine; TetramethylenediamineKIDHWZJUCRJVML-UHFFFAOYSA-Nbutane-1,4-diamine88.1542.36e+02 g/l-0.980.43InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2NCCCCN10.505115467408618Endive / Grapefruit / Lentils / Lettuce / Mung bean / pak-choi / Soy bean / Sweet orangeShow Entry
Serotonin Not AvailablePHUB000782782176.094963014C10H12N2ON-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot Available5-HT; 5-Hydroxytryptamine; SerotonineQZAYGJVTTNCVMB-UHFFFAOYSA-N3-(2-aminoethyl)-1H-indol-5-ol176.2192.50e+00 g/l0.56-1.85InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2NCCC1=CNC2=C1C=C(O)C=C210.0042896272931979.314034178077875Banana / Cherry tomato / Chinese cabbage / Eggplant / Grape / Hot chili (Capsicum annuum, C. frutescens) / Kiwi / Peach / Pineapple / Spinach / Tomato5-Hydroxyindole acetic acidShow Entry
Skatole Not AvailablePHUB000783783131.073499294C9H9NN-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot Available3-Methyl-1H-indoleZFRKQXVRDFCRJG-UHFFFAOYSA-N3-methyl-1H-indole131.1783.09e+00 g/l2.58-1.63InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3CC1=CNC2=CC=CC=C1217.483126674098358Common beetrootShow Entry
Spermidine Not AvailablePHUB000784784145.157897624C7H19N3N-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot AvailableATHGHQPFGPMSJY-UHFFFAOYSA-N(4-aminobutyl)(3-aminopropyl)amine145.253.27e+01 g/l-0.62-0.65InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2NCCCCNCCCN10.676624477088431Broccoli / Cauliflower / Celeriac / Lentils / Mung bean / Oat / pak-choi / Radish, Japanese / Soy bean / Sweet orange / TomatoShow Entry
Spermine Not AvailablePHUB000785785202.215746853C10H26N4N-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot AvailableGerontine; Musculamine; NeuridinePFNFFQXMRSDOHW-UHFFFAOYSA-N(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine202.3462.19e+00 g/l-0.66-1.97InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2NCCCNCCCCNCCCN10.799251803165692Barley / Jerusalem artichoke / Lentils / Oat / Radish, JapaneseShow Entry
Trimethylamine Not AvailablePHUB00078678659.073499294C3H9NN-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot AvailableN,N-DimethylmethanamineGETQZCLCWQTVFV-UHFFFAOYSA-Ntrimethylamine59.1126.54e+02 g/l-0.141.04InChI=1S/C3H9N/c1-4(2)3/h1-3H3CN(C)C9.57376321286538Show Entry
Tryptamine 2-(1H-indol-3-yl)ethanaminePHUB000787787160.100048394C10H12N2N-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot Available3-(2-Aminoethyl)indoleAPJYDQYYACXCRM-UHFFFAOYSA-N2-(1H-indol-3-yl)ethan-1-amine160.221.34e+00 g/l1.21-2.08InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2NCCC1=CNC2=C1C=CC=C29.73397368101708317.170311785836876Broccoli / Cherry tomato / Chinese cabbage / Corn / Cucumber / Hot chili (Capsicum annuum, C. frutescens) / Kiwi / Kohlrabi / Lettuce / Potato / Strawberry / Swede (Rutabaga) / TomatoShow Entry
Tyramine Not AvailablePHUB000788788137.084063978C8H11NON-containing compoundsAminesNot AvailableNot AvailableNot AvailableNot Available4-Hydroxyphenethylamine; TyrosamineDZGWFCGJZKJUFP-UHFFFAOYSA-N4-(2-aminoethyl)phenol137.1825.72e+00 g/l-0.14-1.38InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2NCCC1=CC=C(O)C=C19.66331795573281510.410817992116419Barley / Cherry tomato / Chinese cabbage / Hot chili (Capsicum annuum, C. frutescens) / Paprika / Spinach / StrawberryShow Entry
Caffeine   1,3,7-trimethylxanthinePHUB000789789194.080375578C8H10N4O2N-containing compoundsAlkaloidsPurines and pyrimidinesN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)1,3,7-trimethylxanthine; 3-Methyltheobromine; Coffeine; Guaranine; Thein; TheineRYYVLZVUVIJVGH-UHFFFAOYSA-N58-08-21,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione194.1941.10e+01 g/l-0.24-1.25InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3CN1C=NC2=C1C(=O)N(C)C(=O)N2C-1.1587287861082745Arabica coffee / Black tea / Blackcurrant / Chocolate / Cocoa / Cocoa bean / Coffee / Green tea / Green/roasted coffee / Guarana / Mate / Mocha coffee / Roasted coffee / Soda / Tea1,3,7-Trimethyluric acid / 1-methylxanthine / Theobromine / Caffeine / Theophylline / Paraxanthine / 7-methylxanthine / 3-methylxanthine / 1,3-dimethyluric acid / 1-methyluric acid / 1,7-dimethyluricacid / 5-acetyl-amino-6-amino-3-methyluracil / 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil / 7-methyluric acid / 6-Amino-5(N-methylformylamino)-1-methyluracil / 5-acetylamino-6-formylamino-3-methyluracil / 3-Methyluric acidShow Entry
Theobromine   3,7-DimethylxanthinePHUB000790790180.064725514C7H8N4O2N-containing compoundsAlkaloidsPurines and pyrimidinesN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)3,7-Dimethylxanthine; ThesalYAPQBXQYLJRXSA-UHFFFAOYSA-N83-67-03,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione180.1679.74e+00 g/l-0.46-1.27InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)CN1C=NC2=C1C(=O)NC(=O)N2C-1.14142498966693229.243345307813192Arabica coffee / Chocolate / Cocoa / Cocoa bean / Green/roasted coffee / Guarana / Mate / Roasted coffee / Tea3,7 dimethyluric acid / Caffeine / Paraxanthine / Theobromine / 7-methyluric acid / 6-Amino-5(N-methylformylamino)-1-methyluracil / 1-methylxanthine / 3-methylxanthine / 7-methylxanthine / 1,7-dimethyluricacidShow Entry
Theophylline   1,3-dimethylxanthinePHUB000791791180.064725514C7H8N4O2N-containing compoundsAlkaloidsPurines and pyrimidinesN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)1,3-Dimethylxanthine; TheocinZFXYFBGIUFBOJW-UHFFFAOYSA-N58-55-91,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione180.1672.29e+01 g/l-0.26-0.90InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)CN1C2=C(NC=N2)C(=O)N(C)C1=O-0.777117532786227.815127426971927Cocoa bean / Guarana / Mate / Roasted coffee / TeaTheophylline / Paraxanthine / 1,3-dimethyluric acid / 1-methylxanthine / 1-methyluric acid / 3-methylxanthineShow Entry
Vicine Not AvailablePHUB000792792304.101898871C10H16N4O7N-containing compoundsMiscellaneous N-containing compoundsPurines and pyrimidinesNot AvailableNot AvailableNot AvailableDivicine-beta-glucosideKGNGTSCIQCLKEH-SYCVNHKBSA-N152-93-22,6-diamino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydropyrimidin-4-one304.2593.80e+01 g/l-2.31-0.90InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1NC1=NC(N)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1-1.01289613823488677.568430681720982Bitter Gourd / Broad beanShow Entry
Convicine Not AvailablePHUB000793793305.085914455C10H15N3O8N-containing compoundsMiscellaneous N-containing compoundsPurines and pyrimidinesNot AvailableNot AvailableNot AvailablecovicineJJWYIMQKLTVAGZ-SYCVNHKBSA-N19286-37-46-amino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4-tetrahydropyrimidine-2,4-dione305.2435.10e+01 g/l-2.00-0.78InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC(=O)N1-2.9810923760850878.213258845764797Broad beanShow Entry
Zeatin (trans-) Not AvailablePHUB000794794219.112010059C10H13N5ON-containing compoundsMiscellaneous N-containing compoundsPurines and pyrimidinesNot AvailableNot AvailableNot AvailableUZKQTCBAMSWPJD-FARCUNLSSA-N(2E)-2-methyl-4-[(1H-purin-6-yl)amino]but-2-en-1-ol219.2484.08e-01 g/l-0.32-2.73InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+C\C(CO)=C/CNC1=C2N=CN=C2N=CN10.86900898132837786.12134737049442Show Entry
Dihydrozeatin Not AvailablePHUB000795795221.127660123C10H15N5ON-containing compoundsMiscellaneous N-containing compoundsPurines and pyrimidinesNot AvailableNot AvailableNot AvailableXXFACTAYGKKOQB-SSDOTTSWSA-N(2R)-2-methyl-4-[(9H-purin-6-yl)amino]butan-1-ol221.2641.91e-01 g/l0.87-3.06InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1C[C@@H](CO)CCNC1=NC=NC2=C1N=CN24.0740403844806879.869745628243596Show Entry
4-Hydroxyglucobrassicin 4-Hydroxy-3-indolylmethyl-glucosinolatePHUB000796796464.0559372C16H20N2O10S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate; 4-Hydroxy-3-indolylmethyl glucosinolate; 4-Hydroxyindol-3-ylmethyl glucosinolateCSMYCLLHRFFFLG-DVRVZQTCSA-M464.46InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11+/t10?,13-,14+,15?,16+/m1/s1OCC1O[C@@H](S\C(CC2=CNC3=C2C(O)=CC=C3)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1OBroccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Kale / Mustard / Turnip / WatercressShow Entry
4-Methoxyglucobrassicin 4-Methoxy-3-indolylmethyl-glucosinolatePHUB000797797478.071587264C17H22N2O10S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate; 4-Methoxy-3-indolylmethyl glucosinolate; 4-Methoxyindol-3-ylmethyl glucosinolateIIAGSABLXRZUSE-CIHSNIMRSA-M478.49InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12+/t11?,14-,15+,16?,17+/m1/s1COC1=CC=CC2=C1C(C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O)=CN2Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Cauliflower / Kale / pak-choi / Swede (Rutabaga) / Turnip / WatercressShow Entry
Glucoalyssin 5-Methylsulfinylpentyl-glucosinolatePHUB000798798450.056783079C13H24NO10S3N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available1-S-[(1Z)-6-(Methylsulfinyl)-N-(sulfooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose; 5-(Methylsulfinyl)pentylglucosinolate; 5-Methylsulfinylpentyl glucosinolateHUCGRJSHMZWRQQ-GCBKASSNSA-M(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-6-methanesulfinyl-1-[(sulfonatooxy)imino]hexyl]sulfanyl}oxane-3,4,5-triol450.511.62e+01 g/l-0.70-1.46InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/b14-9+/t8?,10-,11+,12?,13+,26?/m1/s1CS(=O)CCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O-0.37943718192965625-3.604369580815352Broccoli / Capers / pak-choi / Swede (Rutabaga) / TurnipShow Entry
Glucoberteroin 5-Methylthiopentyl-glucosinolatePHUB000799799435.069144911C13H25NO9S3N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available5-(Methylthio)pentylglucosinolate; 5-Methylthiopentyl glucosinolateMEFPHTVXBPLRLX-VKSHFHBOSA-M{[(E)-[6-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene]amino]oxy}sulfonic acid435.52InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9+/t8?,10-,11+,12?,13+/m1/s1CSCCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O-0.1601477410294141-3.475058076500252Horseradish / RadishShow Entry
Glucobrassicanapin 4-Pentenyl-glucosinolatePHUB000800800386.058497156C12H20NO9S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available4-Pentenyl glucosinolate; Pent-4-enyl glucosinolateXMJFVIGTHMOGNZ-PDUPTSSGSA-M(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino sulfate386.419.81e+00 g/l-0.52-1.62InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1OCC1O[C@@H](S\C(CCCC=C)=N\OS([O-])(=O)=O)C(O)[C@@H](O)[C@@H]1O-0.259138380368885-3.4887843090415966Capers / Horseradish / Mustard / pak-choi / Swede (Rutabaga) / Turnip / Wasabi1-Cyano-4,5-epithiopentaneShow Entry
Glucobrassicin 3-Indolylmethyl-glucosinolatePHUB000801801448.06102258C16H20N2O9S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate; 3-Indolylmethyl glucosinolate; Indol-3-ylmethyl glucosinolateDNDNWOWHUWNBCK-OTPKYRHWSA-M448.46InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12+/t11?,13-,14+,15?,16+/m1/s1OCC1O[C@@H](S\C(CC2=CNC3=C2C=CC=C3)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1OBroccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Kale / Mustard / Radish / Swede (Rutabaga) / TurnipIndole-3-carbinol / 3,3′-Diindolylmethane / Indole-3-acetonitrileShow Entry
Glucocapparin Not AvailablePHUB000802802332.011546963C8H14NO9S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot AvailableMethylglucosinolateUBTOEGCOMHAXGV-KADDAKOPSA-M(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino sulfate332.326.03e+01 g/l-1.20-0.76InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3+/t4?,5-,6+,7?,8+/m1/s1C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O-0.4501256745466216-3.7343619489589868Capers / Horseradish / WasabiShow Entry
Glucocheirolin 3-Methylsulfonylpropyl-glucosinolatePHUB000803803438.02039757C11H20NO11S3N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available3-(Methylsulfonyl)propylglucosinolate; 3-Methylsulfonylpropyl glucosinolateOFKKQTQFWWIRBD-JRIQBWFLSA-M(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-4-methanesulfonyl-1-[(sulfonatooxy)imino]butyl]sulfanyl}oxane-3,4,5-triol438.461.16e+01 g/l-1.18-1.60InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/b12-7+/t6?,8-,9+,10?,11+/m1/s1CS(=O)(=O)CCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O-0.5647050686739864-3.719097803911305Show Entry
Glucocochlearin Not AvailablePHUB000804804375.065773608C11H21NO9S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available(1S)-1-Methylpropylglucosinolate; GlucojiabutinTUSWQPFNQXCPGB-YKNISDCUSA-M375.41InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10+/t5-,6?,7+,8-,9?,11-/m0/s1[H][C@](C)(CC)C(\S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=OShow Entry
Glucoerucin 4-Methylthiobutyl-glucosinolatePHUB000805805421.053494847C12H23NO9S3N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypentanimidothioate; 4-(Methylthio)butylglucosinolate; 4-Methylthiobutyl glucosinolateGKUMMDFLKGFCKH-PDUPTSSGSA-M{[(E)-[5-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid421.49InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1CSCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O-0.21811535657922246-3.544322143918647Radish / Rocket salad / Swede (Rutabaga)Erucin-cysteine / Erucin-N-acetyl-cysteine / Erucin-glutathione / Erucin-cysteine-glycineShow Entry
Glucoerysolin 4-Methylsulfonylbutyl-glucosinolatePHUB000806806452.036047634C12H22NO11S3N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available4-(Methylsulfonyl)butylglucosinolate; 4-Methylsulfonylbutyl glucosinolateWJMGSLJQEIYHOF-PDUPTSSGSA-M(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-5-methanesulfonyl-1-[(sulfonatooxy)imino]pentyl]sulfanyl}oxane-3,4,5-triol452.488.95e+00 g/l-1.02-1.72InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1CS(=O)(=O)CCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O-0.5002860223785482-3.750536927664307Show Entry
Glucoiberin 3-Methylsulfinylpropyl-glucosinolatePHUB000807807422.02548295C11H20NO10S3N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available1-S-[4-(Methylsulfinyl)-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose; 3-(Methylsulfinyl)propylglucosinolate; 3-Methylsulfinylpropyl glucosinolatePHYYADMVYQURSX-VKXZSDEGSA-M554-88-1(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-4-methanesulfinyl-1-[(sulfonatooxy)imino]butyl]sulfanyl}oxane-3,4,5-triol422.463.92e+01 g/l-1.18-1.05InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7+/t6?,8-,9+,10?,11+,24?/m1/s1CS(=O)CCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O-0.5072423700546337-3.679235365764975Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Common cabbage / Kale / Kohlrabi / Savoy cabbage / TurnipIberinShow Entry
Glucoiberverin 3-Methylthiopropyl-glucosinolatePHUB000808808407.037844782C11H21NO9S3N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available3-(Methylthio)propylglucosinolate; 3-Methylthiopropyl glucosinolateZCZCVJVUJGULMO-JRIQBWFLSA-M{[(E)-[4-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino]oxy}sulfonic acid407.47InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7+/t6?,8-,9+,10?,11+/m1/s1CSCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O-0.2786908706054432-3.5006623024768366Cabbage, White / Cauliflower / Horseradish / Kale / Kohlrabi / Radish / TurnipShow Entry
Glucolepidiin Ethyl-glucosinolatePHUB000809809347.034473479C9H17NO9S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot AvailableEthylglucosinolateZPFWVYNZDHOONR-LDMAVRNSSA-M347.35InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/p-1/b10-5+/t4?,6-,7+,8?,9+/m1/s1CC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=OShow Entry
Gluconapin 3-butenyl-glucosinolatePHUB000810810373.050123544C11H19NO9S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxypent-4-enimidothioate; 3-butenyl glucosinolate; But-3-enyl glucosinolatePLYQBXHVYUJNQB-JRIQBWFLSA-M373.39InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7+/t6?,8-,9+,10?,11+/m1/s1OCC1O[C@@H](S\C(CCC=C)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1OBroccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Horseradish / Mustard / pak-choi / Swede (Rutabaga) / Turnip / Wasabi1-Cyano-3,4-epithiobutaneShow Entry
Gluconapoleiferin 2-hydroxy-4-pentenyl-glucosinolatePHUB000811811402.053411776C12H20NO10S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available2-hydroxy-4-pentenyl glucosinolate; 2-Hydroxypent-4-enyl glucosinolate; 2-Hydroxypent-4-enylglucosinolateZEGLQSKFSKZGRO-GAQZTCCMSA-M19764-03-5(2S,4S,5S)-2-{[(1E,3S)-3-hydroxy-1-[(sulfonatooxy)imino]hex-5-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol402.412.45e+01 g/l-1.08-1.23InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/b13-8+/t6-,7?,9+,10-,11?,12-/m0/s1[H][C@](O)(CC=C)C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O-0.37542949155162353-3.5298334897620616Broccoli / Capers / Kale / pak-choi / Rocket salad / Swede (Rutabaga) / TurnipShow Entry
Gluconasturtiin 2-Phenylethyl-glucosinolatePHUB000812812423.065773608C15H21NO9S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate; 2-Phenylethyl glucosinolateCKIJIGYDFNXSET-ZANVAWHUSA-M499-30-9{[(E)-(3-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid423.45InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11+/t10?,12-,13+,14?,15+/m1/s1OCC1O[C@@H](S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O-0.22043366849541-3.4660234835634585Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Garden cress / Horseradish / Kale / Mustard / pak-choi / Radish / Radish, Japanese / Swede (Rutabaga) / Turnip / WatercressShow Entry
Glucoputranjivin Isopropyl-glucosinolatePHUB000813813361.050123544C10H19NO9S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot AvailableIsopropylglucosinolateWGIQZGDVCQDPTG-DTDAJARQSA-M{[(E)-(2-methyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid361.38InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/b11-9+/t5?,6-,7+,8?,10+/m1/s1CC(C)C(\S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O-0.42735879652710307-3.587848956018901Horseradish / WasabiShow Entry
Glucoraphanin 4-Methylsulfinylbutyl-glucosinolatePHUB000814814436.041133014C12H22NO10S3N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available1-isothiocyanato-4-(methylsulfinyl)butane; 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate; 4-(Methylsulfinyl)butylglucosinolate; 4-Methylsulfinylbutyl glucosinolateGMMLNKINDDUDCF-HTTMVCNMSA-M(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-5-methanesulfinyl-1-[(sulfonatooxy)imino]pentyl]sulfanyl}oxane-3,4,5-triol436.492.47e+01 g/l-0.98-1.26InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7?,9-,10+,11?,12+,25?/m1/s1CS(=O)CCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O-0.44263264665621455-3.7136513569538323Broccoli / Broccoli sprouts / Brussel sprouts / Cabbage, red / Cauliflower / Rocket salad / Swede (Rutabaga)Sulforaphane / Glucoraphanin / 2-thiothiazolidine-4-carboxylic acid / Sulforaphane-N-acetyl-L-cysteine / Sulforaphane-cysteine / Sulforaphane-glutathione / Sulforaphane-cysteine-glycine / Erucin-glutathione / Erucin / Erucin-cysteine-glycine / Erucin-cysteine / Erucin-N-acetyl-cysteineShow Entry
Glucoraphenin 4-Methylsulfinyl-3-butenyl-glucosinolatePHUB000815815434.02548295C12H20NO10S3N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available4-(Methylsulfinyl)but-3-enylglucosinolate; 4-Methylsulfinyl-3-butenyl glucosinolate; 4-Methylsulfinylbut-3-enyl glucosinolateZFLXCZJBYSPSKU-SVMBXWEMSA-M(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E,4E)-5-methanesulfinyl-1-[(sulfonatooxy)imino]pent-4-en-1-yl]sulfanyl}oxane-3,4,5-triol434.472.21e+01 g/l-0.89-1.31InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/b5-3+,13-8+/t7?,9-,10+,11?,12+,25?/m1/s1CS(=O)\C=C\CC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O-0.48045352730874175-3.6951153032040827Cabbage, red / Daikon radish / Radish / Radish sproutsSulforaphene / Sulforaphane-N-acetyl-L-cysteine / Sulforaphane / Sulforaphane-cysteine / Sulforaphane-glutathioneShow Entry
Glucotropaeolin Benzyl-glucosinolatePHUB000816816409.050123544C14H19NO9S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot AvailableBenzylglucosinolateQQGLQYQXUKHWPX-PUZZJGJESA-M{[(E)-(2-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid409.42InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10+/t9?,11-,12+,13?,14+/m1/s1OCC1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O-0.4071668067309791-3.513863736652296Garden cress / Horseradish / RadishS-(Benzylcarbamothioyl)-L-cysteinylglycine / Benzyl isothiocyanate / Benzyl isothiocyanate-glutathione / Benzyl isothiocyanate-cysteine / Benzyl isothiocyanate-cysteine-glycine / Benzyl isothiocyanate-N-acetylcysteine / Benzylisothiocyanate-lysineShow Entry
Neoglucobrassicin 1-Methoxy-3-indolylmethyl-glucosinolatePHUB000817817478.071587264C17H22N2O10S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available1-Methoxy-3-indolylmethyl glucosinolate; 1-Methoxy-indolylmethyl glucosinolate; 1-methoxyindol-3-ylmethyl glucosinolate; 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl](1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioatePKKMITFKYRCCOL-ABORFPJUSA-M{[(E)-[2-(1-methoxy-1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid478.49InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13+/t12?,14-,15+,16?,17+/m1/s1CON1C=C(C\C(S[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2-0.35774763095447737-3.5205895771739484Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Cauliflower / Kale / pak-choi / Savoy cabbage / Swede (Rutabaga) / TurnipShow Entry
Progoitrin 2-Hydroxy-3-butenyl-glucosinolatePHUB000818818388.037761712C11H18NO10S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available2-Hydroxy-3-butenyl glucosinolate; 2-Hydroxybut-3-enyl glucosinolate; GlucorapiferinMYHSVHWQEVDFQT-ZCXQZIKDSA-M585-95-5(2S,4S,5S)-2-{[(1E,3R)-3-hydroxy-1-[(sulfonatooxy)imino]pent-4-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol388.383.32e+01 g/l-1.28-1.09InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7+/t5-,6?,8+,9-,10?,11-/m0/s1[H][C@@](O)(C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O)C=C-0.4496837995017546-3.59061489767781Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Common cabbage / Kale / Kohlrabi / Mustard / pak-choi / Savoy cabbage / Swede (Rutabaga) / TurnipShow Entry
Sinalbin 4-Hydroxybenzyl-glucosinolatePHUB000819819425.045038164C14H19NO10S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available4-Hydroxybenzyl glucosinolate; Glucosinalbin; p-HydroxybenzylglucosinolateWWBNBPSEKLOHJU-PUZZJGJESA-M425.42InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10+/t9?,11-,12+,13?,14+/m1/s1OCC1O[C@@H](S\C(CC2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1OMustard / Radish / WatercressShow Entry
Sinigrin 2-Propenyl-glucosinolatePHUB000820820359.034473479C10H17NO9S2N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate; 2-Propenyl glucosinolate; Allylglucosinolate; Prop-2-enylglucosinolatePHZOWSSBXJXFOR-IUSWXCLFSA-M{[(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid359.36InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6+/t5?,7-,8+,9?,10+/m1/s1OCC1O[C@@H](S\C(CC=C)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O-0.49160518860207597-3.618347617962352Broccoli / Brussel sprouts / Cabbage, red / Cabbage, White / Capers / Cauliflower / Common cabbage / Horseradish / Kale / Mustard / Savoy cabbage / WasabiAllyl isothiocyanate-N-acetyl-L-cysteine / 1-cyano-2,3-epithiopropane / 3-butenenitrile / Allyl isothiocyanateShow Entry
Sulforaphane   1-isothiocyanato-4-(methylsulfinyl)butanePHUB000821821177.028206326C6H11NOS2N-containing compoundsIsothiocyanatesNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available1-Isothiocyanato-4-(methanesulfinyl)butane; 4-isothiocyanatobutyl methyl sulfoxide; 4-Methylsulfinyl butyl isothiocyanateSUVMJBTUFCVSAD-UHFFFAOYSA-N4478-93-71-isothiocyanato-4-methanesulfinylbutane177.282.55e+00 g/l1.24-1.84InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3CS(=O)CCCCN=C=S0.8677939234443838Broccoli sproutsSulforaphane-N-acetyl-L-cysteine / Sulforaphane-glutathione / Sulforaphane-cysteine / Sulforaphane / Sulforaphane-cysteine-glycine / Erucin / Erucin-glutathione / Erucin-cysteine-glycine / Erucin-cysteine / Erucin-N-acetyl-cysteine / 2-thiothiazolidine-4-carboxylic acidShow Entry
Allyl isothiocyanate   Not AvailablePHUB00082282299.014270339C4H5NSN-containing compoundsIsothiocyanatesNot AvailableNot AvailableNot AvailableNot Available2-Propenyl isothiocyanate; AITCZOJBYZNEUISWFT-UHFFFAOYSA-N57-06-73-isothiocyanatoprop-1-ene99.153.21e-01 g/l1.90-2.49InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2C=CCN=C=S0.6482851564875798Horseradish / MustardAllyl isothiocyanate-N-acetyl-L-cysteine / Allyl isothiocyanate-glutathione / Allyl isothiocyanate-cysteine / Allyl isothiocyanate-cysteine-glycineShow Entry
Benzyl isothiocyanate   Not AvailablePHUB000823823149.029920403C8H7NSN-containing compoundsIsothiocyanatesNot AvailableNot AvailableNot AvailableNot AvailableBITCMDKCFLQDBWCQCV-UHFFFAOYSA-N(isothiocyanatomethyl)benzene149.215.66e-02 g/l3.22-3.42InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2S=C=NCC1=CC=CC=C10.33684331500455744Garden cressShow Entry
Phenethyl isothiocyanate Not AvailablePHUB000824824163.045570468C9H9NSN-containing compoundsIsothiocyanatesNot AvailableNot AvailableNot AvailableNot AvailablePEITC; Phenylethyl isothiocyanateIZJDOKYDEWTZSO-UHFFFAOYSA-N2257-09-2(2-isothiocyanatoethyl)benzene163.242.77e-02 g/l3.41-3.77InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2S=C=NCCC1=CC=CC=C11.3558899414749934Horseradish / Turnip / WatercressShow Entry
Albine Not AvailablePHUB000825825232.157563272C14H20N2ON-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableDehydroalbineQJVOZXGJOGJKPT-FMKGYKFTSA-N53915-26-7232.3272.74e+00 g/l0.39-1.93InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1C=CC[C@H]1NC[C@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2White lupin beansShow Entry
Calystegin A3 Not AvailablePHUB000826826159.089543283C7H13NO3N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableXOCBOVUINUHZJA-RKXXOXFUSA-N(2R,3R)-8-azabicyclo[3.2.1]octane-1,2,3-triol159.1856.60e+02 g/l-1.190.62InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1O[C@@H]1CC2CCC(O)(N2)[C@@H]1O9.14057487841388612.234223062209619Show Entry
Calystegin B2 Not AvailablePHUB000827827175.084457903C7H13NO4N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableFXFBVZOJVHCEDO-NSULPUJOSA-N(1R,2R,3R,4S)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol175.1847.33e+02 g/l-1.810.62InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7+/m0/s1O[C@H]1C2CC[C@](O)(N2)[C@H](O)[C@@H]1O8.57287960304801412.129613675619897Show Entry
Gentianine Not AvailablePHUB000828828175.063328534C10H9NO2N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableDFNZYFAJQPLJFI-UHFFFAOYSA-N5-ethenyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-one175.1871.94e+01 g/l1.01-0.96InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2C=CC1=C2CCOC(=O)C2=CN=C13.0113062502608607Show Entry
Harman Not AvailablePHUB000829829182.08439833C12H10N2N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot Available1-Methyl-beta-carboline; Aribine; Loturine; PassiflorinePSFDQSOCUJVVGF-UHFFFAOYSA-N1-methyl-9H-pyrido[3,4-b]indole182.2269.67e-02 g/l3.36-3.28InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3CC1=C2NC3=CC=CC=C3C2=CC=N15.97244849132383413.718027367541739Show Entry
Harmine Not AvailablePHUB000830830212.094963014C13H12N2ON-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableBanisterine; Leucoharmine; Telepathine; YageineBXNJHAXVSOCGBA-UHFFFAOYSA-N7-methoxy-1-methyl-9H-pyrido[3,4-b]indole212.2526.13e-02 g/l3.05-3.54InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3COC1=CC=C2C(NC3=C2C=CN=C3C)=C16.15384420765558113.542985998251853Show Entry
Hyoscyamine Not AvailablePHUB000831831289.167793605C17H23NO3N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableDaturine; DuboisineRKUNBYITZUJHSG-LGGPCSOHSA-N8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate289.3752.52e+00 g/l2.19-2.06InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1[H][C@](CO)(C(=O)OC1([H])CC2([H])CCC([H])(C1)N2C)C1=CC=CC=C19.38556187075849615.145740617562414Show Entry
Perlolyrine Not AvailablePHUB000832832264.089877634C16H12N2O2N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableKFUCYPGCMLPUMT-UHFFFAOYSA-N(5-{9H-pyrido[3,4-b]indol-1-yl}furan-2-yl)methanol264.2848.92e-02 g/l2.66-3.47InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2OCC1=CC=C(O1)C1=NC=CC2=C1NC1=CC=CC=C212.78812306042100712.433887143113585Show Entry
Physoperuvine Not AvailablePHUB000833833141.115364107C8H15NON-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot Available1-HydroxytropaneBKWVNPXVPQOROM-UHFFFAOYSA-N8-methyl-8-azabicyclo[3.2.1]octan-1-ol141.2143.81e+02 g/l0.680.43InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3CN1C2CCC1(O)CCC29.01351836144247713.212127692903627Show Entry
(-)-Salsolinol Not AvailablePHUB000834834179.094628663C10H13NO2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableIBRKLUSXDYATLG-LURJTMIESA-N(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol179.2196.71e+00 g/l0.16-1.43InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1C[C@@H]1NCCC2=CC(O)=C(O)C=C128.4925971861513779.52443980965133BananaSalsolinol-sulfateShow Entry
Scopolamine Not AvailablePHUB000835835303.14705816C17H21NO4N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot Available6,7-Epoxytropine tropate; Hyoscine; Scopine tropateSTECJAGHUSJQJN-PMFPHFEJSA-N9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate303.3586.61e+00 g/l1.40-1.66InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15?,16?/m1/s1[H][C@](CO)(C(=O)OC1CC2C3OC3C(C1)N2C)C1=CC=CC=C16.95352380860715115.145739865848089Show Entry
Arecaidine   Not AvailablePHUB000836836141.078978598C7H11NO2N-containing compoundsAlkaloidsPyrrolidine and piperidine alkaloidsN-containing compound metabolitesAlkaloid metabolitesPyrrolidines and piperidines (parent, host and microbial metabolites)ArecaineDNJFTXKSFAMXQF-UHFFFAOYSA-N499-04-71-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid141.175.10e+02 g/l-1.430.56InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)CN1CCC=C(C1)C(O)=O9.1110893251623863.589299986919647Areca nutArecaidineShow Entry
Arecoline   Not AvailablePHUB000837837155.094628663C8H13NO2N-containing compoundsAlkaloidsPyrrolidine and piperidine alkaloidsN-containing compound metabolitesAlkaloid metabolitesPyrrolidines and piperidines (parent, host and microbial metabolites)HJJPJSXJAXAIPN-UHFFFAOYSA-N63-75-2methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate155.1974.46e+02 g/l0.550.46InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3COC(=O)C1=CCCN(C)C18.225681392301013Areca nutArecolineShow Entry
Carpaine Not AvailablePHUB000838838478.377058098C28H50N2O4N-containing compoundsAlkaloidsPyrrolidine and piperidine alkaloidsNot AvailableNot AvailableNot AvailableAMSCMASJCYVAIF-QCVMBYIASA-N(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2^{11,14}]triacontane-3,16-dione478.7188.18e-04 g/l4.48-5.77InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1C[C@@H]1N[C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)N19.89867226939918Show Entry
Cucurbitine Not AvailablePHUB000839839130.07422757C5H10N2O2N-containing compoundsAlkaloidsPyrrolidine and piperidine alkaloidsNot AvailableNot AvailableNot Available3-Amino-beta-prolineDWAKXSZUASEUHH-RXMQYKEDSA-N(3R)-3-aminopyrrolidine-3-carboxylic acid130.1472.62e+02 g/l-3.190.30InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1N[C@@]1(CCNC1)C(O)=O10.6757455893371831.693626764089385Show Entry
Fagomine Not AvailablePHUB000840840147.089543283C6H13NO3N-containing compoundsAlkaloidsPyrrolidine and piperidine alkaloidsNot AvailableNot AvailableNot Available3,4-Dihydroxy-2-piperidine-methanolYZNNBIPIQWYLDM-HSUXUTPPSA-N(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol147.1745.73e+02 g/l-1.550.59InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1OC[C@H]1NCC[C@@H](O)[C@@H]1O8.63068617407476813.431832079316843Show Entry
Guvacine   Not AvailablePHUB000841841127.063328534C6H9NO2N-containing compoundsAlkaloidsPyrrolidine and piperidine alkaloidsN-containing compound metabolitesAlkaloid metabolitesPyrrolidines and piperidines (parent, host and microbial metabolites)1,2,5,6-tetrahydro-3-pyridinecarboxylic acid; 1,2,5,6-tetrahydronicotinic acidQTDZOWFRBNTPQR-UHFFFAOYSA-N498-96-41,2,5,6-tetrahydropyridine-3-carboxylic acid127.1433.08e+01 g/l-2.24-0.62InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)OC(=O)C1=CCCNC19.7678883088407123.571960410080911Areca nutGuvacineShow Entry
(-)-Pelletierine Not AvailablePHUB000842842141.115364107C8H15NON-containing compoundsAlkaloidsPyrrolidine and piperidine alkaloidsNot AvailableNot AvailableNot AvailableIsopelletierineJEIZLWNUBXHADF-MRVPVSSYSA-N1-[(2R)-piperidin-2-yl]propan-2-one141.2141.90e+01 g/l0.68-0.87InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/t8-/m1/s1CC(=O)C[C@H]1CCCCN19.86419302350171518.791597527891952Show Entry
Piperine Not AvailablePHUB000843843285.136493476C17H19NO3N-containing compoundsAlkaloidsPyrrolidine and piperidine alkaloidsNot AvailableNot AvailableNot Available1-PiperinoylpiperidineMXXWOMGUGJBKIW-YPCIICBESA-N(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one285.3431.49e-01 g/l3.38-3.28InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1-0.13200194795020023PepperShow Entry
Proline betaine   Not AvailablePHUB000844844143.094628663C7H13NO2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableCadabine; StachydrineCMUNUTVVOOHQPW-LURJTMIESA-N(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate143.1866.66e-01 g/l-2.24-2.47InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1C[N+]1(C)CCC[C@H]1C([O-])=O3.258526077274334Crosne / Grapefruit / Lemon / Lime / Mandarin orange (Clementine, Tangerine) / Orange juice / Sweet orangeSweet orangeShow Entry
Trichostachine Not AvailablePHUB000845845271.120843411C16H17NO3N-containing compoundsAlkaloidsPyrrolidine and piperidine alkaloidsNot AvailableNot AvailableNot AvailablePiperyline; PyrroperineGQIJYUMTOUBHSH-IJIVKGSJSA-N(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one271.3164.35e-01 g/l3.01-2.80InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCC1-0.2346267384054847Show Entry
Chaconine (alpha-)   Not AvailablePHUB000846846851.503106035C45H73NO14N-containing compoundsAlkaloidsSteroid alkaloidsN-containing compound metabolitesAlkaloid metabolitesSteroid alkaloids (parent, host and microbial metabolites)a-Chaconine; Chaconine; ConineTYNQWWGVEGFKRU-BAMJSYLTSA-N(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10S,11S,14R,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol852.0722.90e-01 g/l1.87-3.47InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44+,45+/m0/s1[H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)CN2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@@]5(C)[C@@]4([H])CC[C@@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O11.78400112023621612.218002600948317PotatoChaconine (alpha-)Show Entry
Dehydrotomatine Not AvailablePHUB0008478471031.530108632C50H81NO21N-containing compoundsAlkaloidsSteroid alkaloidsNot AvailableNot AvailableNot AvailableTomatidenol 3-lycotetraosideBYMOGFTUZUEFHY-IMSFCOTOSA-N(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'S,6S,7S,9S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol1032.1841.82e+00 g/l-0.09-2.75InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24?,25?,26?,27+,28?,29+,30+,31+,32?,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1C[C@H]1C2C(CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)CN19.539133023598711.779276536240427Cherry tomato / Green tomato / TomatoShow Entry
Demissidine Not AvailablePHUB000848848399.350115073C27H45NON-containing compoundsAlkaloidsSteroid alkaloidsNot AvailableNot AvailableNot AvailableJALVTHFTYRPDMB-HRRTYWNUSA-N(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-ol399.6632.21e-04 g/l5.02-6.26InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1212.43705213920210518.296396321121705Show Entry
Demissine Not AvailablePHUB0008498491017.550844077C50H83NO20N-containing compoundsAlkaloidsSteroid alkaloidsNot AvailableNot AvailableNot Availablebeta-Demissidine glycosideKWRYHKRVKRBBBU-RDQTZTQHSA-N(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-yl]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol1018.2011.63e+00 g/l0.24-2.80InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1C[C@@H]1[C@@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O12.42229407844289211.69163135952237Show Entry
Solamargine Not AvailablePHUB000850850867.498020655C45H73NO15N-containing compoundsAlkaloidsSteroid alkaloidsNot AvailableNot AvailableNot AvailableMBWUSSKCCUMJHO-ZGXDEBHDSA-N(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol868.0711.98e-01 g/l1.52-3.64InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN19.5396807352294211.88593874237386EggplantShow Entry
Solanidine   Not AvailablePHUB000851851397.334465009C27H43NON-containing compoundsAlkaloidsSteroid alkaloidsN-containing compound metabolitesAlkaloid metabolitesSteroid alkaloids (parent, host and microbial metabolites)Purapuridine; Solamidine T; Solancarpidine; solanid-5-en-3beta-ol; SolatubineJVKYZPBMZPJNAJ-OQFNDJACSA-N(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol397.6473.96e-04 g/l4.93-6.00InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C12.4684802082370618.20428950550382PotatoSolanidineShow Entry
Solanine (alpha-)   Not AvailablePHUB000852852867.498020655C45H73NO15N-containing compoundsAlkaloidsSteroid alkaloidsN-containing compound metabolitesAlkaloid metabolitesSteroid alkaloids (parent, host and microbial metabolites)SolatunineZGVSETXHNHBTRK-WWELWOLRSA-N20562-02-1(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol868.0716.19e-01 g/l1.29-3.15InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5CC(CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O11.78474133974735212.220431599446616Eggplant / PotatoSolanine (alpha-)Show Entry
Solasodine Not AvailablePHUB000853853413.329379629C27H43NO2N-containing compoundsAlkaloidsSteroid alkaloidsNot AvailableNot AvailableNot AvailablePurpapuridine; Solancarpidine; Solasodine-SKWVISVAMQJWJSZ-VKROHFNGSA-N(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-16-ol413.6468.38e-04 g/l4.45-5.69InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1C[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)CN19.541647885602518.204289505503816EggplantShow Entry
Solasonine Not AvailablePHUB000854854883.492935275C45H73NO16N-containing compoundsAlkaloidsSteroid alkaloidsNot AvailableNot AvailableNot AvailablePurapurine; Solanine-S; SolasodamineQCTMYNGDIBTNSK-XEAAVONHSA-N(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol884.074.10e-01 g/l0.90-3.33InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN19.53968494901267411.886873840918451EggplantShow Entry
Tomatidine   Not AvailablePHUB000855855415.345029693C27H45NO2N-containing compoundsAlkaloidsSteroid alkaloidsN-containing compound metabolitesAlkaloid metabolitesSteroid alkaloids (parent, host and microbial metabolites)5alpha-tomatidan-3beta-olXYNPYHXGMWJBLV-VXPJTDKGSA-N(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-16-ol415.6621.89e-04 g/l4.72-6.34InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN19.54164788607430718.2963963211217Tomatidine O-glucuronideShow Entry
Tomatine Not AvailablePHUB0008568561033.545758697C50H83NO21N-containing compoundsAlkaloidsSteroid alkaloidsNot AvailableNot AvailableNot AvailableA''-Tomatidine; Lycopericin; Lycopersicin; Tomatine (alpha-)REJLGAUYTKNVJM-SGXCCWNXSA-N17406-45-0(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol1034.21.71e+00 g/l-0.14-2.78InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)CN19.53913305565079711.779281985325845Cherry tomato / Green tomato / Ketchup / Tomato / Tomato juiceTomatidineShow Entry
6-Hydroxyluteolin Not AvailablePHUB000857857302.042652662C15H10O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,6,7,3',4'-PentahydroxyflavoneVYAKIUWQLHRZGK-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one302.2381.90e-01 g/l2.36-3.20InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21HOC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1-5.3676978665534176.750136043494176Show Entry
6-Hydroxyluteolin 7-O-rhamnoside Not AvailablePHUB000858858448.100561464C21H20O11PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableWBSLGYBCKVSSQR-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one448.381.41e+00 g/l1.32-2.50InChI=1S/C21H20O11/c1-7-16(25)19(28)20(29)21(30-7)32-14-6-13-15(18(27)17(14)26)11(24)5-12(31-13)8-2-3-9(22)10(23)4-8/h2-7,16,19-23,25-29H,1H3CC1OC(OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O-3.6122003789495587.514926693080516Show Entry
7,3',4'-Trihydroxyflavone Not AvailablePHUB000859859270.052823422C15H10O5PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailablePVFGJHYLIHMCQD-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one270.241.04e-01 g/l3.07-3.42InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19HOC1=CC2=C(C=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1-5.3726399141197466.50319266243559Show Entry
7,4'-Dihydroxyflavone Not AvailablePHUB000860860254.057908802C15H10O4PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableLCAWNFIFMLXZPQ-UHFFFAOYSA-N7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one254.2418.29e-02 g/l3.34-3.49InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17HOC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2-5.371463366697636.5033586527852417,3',4'-TrihydroxyflavoneShow Entry
Apigenin   Not AvailablePHUB000861861270.052823422C15H10O5PolyphenolsFlavonoidsFlavones(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 5,7,4'-Trihydroxyflavone; chamomile; versulinKZNIFHPLKGYRTM-UHFFFAOYSA-N520-36-55,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one270.241.18e-01 g/l3.07-3.36InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18HOC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1-5.3811799690282226.574691761170129Celery leaves / Celery stalks / Chamomile tea / Common oregano / Globe artichoke / Olive, black / Olive, green / ParsleyApigenin 7-O-glucuronide / Apigenin / Apigenin 4'-O-glucuronideShow Entry
Apigenin 7,4'-dimethyl ether Not AvailablePHUB000862862298.084123551C17H14O5PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableLZERJKGWTQYMBB-UHFFFAOYSA-N5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one298.2943.16e-02 g/l3.56-3.97InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC)C=C2O1-4.4855579426296447.365720396590681Show Entry
Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) Not AvailablePHUB000863863650.148299506C29H30O17PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableCWXBFJLEJGCTRB-PMUUMJNOSA-N3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoic acid650.5428.60e-01 g/l0.60-2.88InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7,18-19,23-31,36-40H,8-10H2,(H,33,34)/t18-,19-,23-,24-,25+,26-,27-,28-,29-/m1/s1O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O-3.6486859943375843.4823420421634887Show Entry
Apigenin 7-O-diglucuronide   Not AvailablePHUB000864864622.116999377C27H26O17PolyphenolsFlavonoidsFlavones(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)SJFTVAAHLRFBST-DBFWEQBMSA-N(2S,3S,4S,5R,6S)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid622.4882.94e+00 g/l0.86-2.33InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O-3.73229550432122.5995742175909466Show Entry
Apigenin 7-O-glucoside Not AvailablePHUB000865865432.105646844C21H20O10PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableKMOUJOKENFFTPU-QNDFHXLGSA-N5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one432.3819.71e-01 g/l0.68-2.65InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.9810923437586677.297639893816179Globe artichoke / Olive, black / Roman camomileApigeninShow Entry
Apigenin 7-O-glucuronide Not AvailablePHUB000866866446.0849114C21H18O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)JBFOLLJCGUCDQP-ZFORQUDYSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid446.3641.35e+00 g/l1.03-2.52InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.68682677806857262.7392101984503436ApigeninShow Entry
Apiin Not AvailablePHUB000867867564.147905582C26H28O14PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-β-D-glycero-tetrofuranosyl-(; 5,7,4'-trihydroxyflavone 7-O-[β-D-apiosyl-(1→2)-β-D-glucoside]; 7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyra; 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzo; 7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone; apigenin 7-O-[β-D-apiosyl-(1→2)-β-D-glucoside]; Apigenin 7-O-apiosyl-glucoside; Apigenin-7-O-(2-O-apiosyl)glucoside; apigenin-7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside; ApiosideNTDLXWMIWOECHG-YRCFQSNFSA-N26544-34-37-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one564.4961.53e+00 g/l-0.17-2.57InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O-2.9810925693394537.297616365100709Celery leaves / Celery stalks / Roman camomileShow Entry
Baicalein Not AvailablePHUB000868868270.052823422C15H10O5PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,6,7-TrihydroxyflavoneFXNFHKRTJBSTCS-UHFFFAOYSA-N5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one270.241.53e-01 g/l3.19-3.25InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19HOC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1-5.36754313565890056.755033160681343Baicalein / Baicalein-7-O-sulfate / Baicalein-6-O-glucuronide-7-O-glucuronideShow Entry
Carlinoside Not AvailablePHUB000869869580.142820202C26H28O15PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableXBGYTZHKGMCEGE-VYUBKLCTSA-N2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one580.4958.23e+00 g/l-0.75-1.85InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C(O)=C1-3.64473089343734155.737584425596325Show Entry
Chrysin Not AvailablePHUB000870870254.057908802C15H10O4PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,7-DihydroxyflavoneRTIXKCRFFJGDFG-UHFFFAOYSA-N5,7-dihydroxy-2-phenyl-4H-chromen-4-one254.2411.05e-01 g/l3.44-3.38InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17HOC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1-5.3822036628847466.577777051084265Chrysin / Chrysin glucuronide / Chrysin sulfateShow Entry
Chrysoeriol Not AvailablePHUB000871871300.063388106C16H12O6PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableLuteolin 3'-Methyl etherSCZVLDHREVKTSH-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one300.2666.84e-02 g/l3.07-3.64InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1-4.774070434432596.57670924840807ChrysoeriolShow Entry
Chrysin 5,7-dimethyl ether Not AvailablePHUB000872872282.089208931C17H14O4PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableJRFZSUMZAUHNSL-UHFFFAOYSA-N5,7-dimethoxy-2-phenyl-4H-chromen-4-one282.2951.63e-02 g/l3.29-4.24InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1-4.514411431675103Show Entry
Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) Not AvailablePHUB000873873680.15886419C30H32O18PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableIGMXPYZQDLGVQE-NJCUNIDNSA-N3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid680.5688.27e-01 g/l0.67-2.92InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/m1/s1COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O-3.1423791405643653.37299841818036Show Entry
Chrysoeriol 7-O-(6''-malonyl-glucoside) Not AvailablePHUB000874874548.116605453C25H24O14PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailablePLQBKZOSLQNLOX-GOZZSVHWSA-N3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid548.4533.54e-01 g/l1.28-3.19InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)/t18-,22-,23+,24-,25-/m1/s1COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O-3.64910302544252963.3729988650430327Show Entry
Chrysoeriol 7-O-apiosyl-glucoside Not AvailablePHUB000875875594.158470266C27H30O15PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available4',5,7-Trihydroxy-3'-methoxyflavone; 7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside]; Chrysoeriol-7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside; Graveobioside BGYQQQCVFOLKXGH-FSAPOUEDSA-N33579-63-47-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one594.5221.23e+00 g/l0.02-2.68InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27?/m1/s1COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OCC(O)(CO)[C@H]3O)C=C2O1-2.9810925693394537.308544384260717Celery leaves / Celery stalksShow Entry
Chrysoeriol 7-O-glucoside Not AvailablePHUB000876876462.116211528C22H22O11PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableGAMYVSCDDLXAQW-MIUGBVLSSA-N5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one462.4077.08e-01 g/l0.63-2.82InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1-2.9810923437586677.308568513898867Show Entry
Cirsilineol Not AvailablePHUB000877877344.089602855C18H16O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,4'-Dihydroxy-6,7,3'-trimethoxyflavoneVKOSQMWSWLZQPA-UHFFFAOYSA-N344.319InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1Show Entry
Cirsiliol Not AvailablePHUB000878878330.073952791C17H14O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableIMEYGBIXGJLUIS-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one330.2926.15e-02 g/l3.05-3.73InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1OC-4.5660351107508617.868278671446154Show Entry
Cirsimaritin Not AvailablePHUB000879879314.079038171C17H14O6PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,4'-Dihydroxy-6,7-dimethoxyflavone; 6,7-Dimethylscutellarein; SkrofulleinZIIAJIWLQUVGHB-UHFFFAOYSA-N5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one314.2934.18e-02 g/l3.21-3.88InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1-4.5658487565993797.871312358806117Show Entry
Diosmetin Not AvailablePHUB000880880300.063388106C16H12O6PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableLuteolin 4'-methyl etherMBNGWHIJMBWFHU-UHFFFAOYSA-N5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one300.2667.54e-02 g/l3.06-3.60InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O-4.7748411826881616.577279820841693Diosmetin 3'-O-glucuronideShow Entry
Diosmin Not AvailablePHUB000881881608.17412033C28H32O15PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableDiosmetin 7-O-rutinosideGZSOSUNBTXMUFQ-YFAPSIMESA-N5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one608.5491.54e+00 g/l0.08-2.60InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1-3.6121823516836617.311649827960178DiosmetinShow Entry
Eupatilin Not AvailablePHUB000882882344.089602855C18H16O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableLuteolin 4'-methyl etherDRRWBCNQOKKKOL-UHFFFAOYSA-N2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one344.3194.22e-02 g/l2.89-3.91InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O-4.3909037181777227.101252707592202Show Entry
Eupatorin Not AvailablePHUB000883883344.089602855C18H16O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,3'-Dihydroxy-6,7,4'-trimethoxyflavoneKLAOKWJLUQKWIF-UHFFFAOYSA-N5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one344.3194.47e-02 g/l2.95-3.89InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1-4.40000512654486457.9264359186126425EupatorinShow Entry
Gardenin B Not AvailablePHUB000884884358.10525292C19H18O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5-Hydroxy-6,7,8,4'-tetramethoxyflavoneLXEVSYZNYDZSOB-UHFFFAOYSA-N5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one358.3462.30e-02 g/l3.07-4.19InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2O-4.3004739676740638.46439946309098Show Entry
Geraldone Not AvailablePHUB000885885284.068473486C16H12O5PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available7,4'-Dihydroxy-3'-methoxyflavoneOUMMPAFEQHTYIZ-UHFFFAOYSA-N7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one284.2675.38e-02 g/l3.37-3.72InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2-4.7716551194835746.505062139708078Show Entry
Hispidulin Not AvailablePHUB000886886300.063388106C16H12O6PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,7,4'-Trihydroxy-6-methoxyflavone; 6-Methoxyapigenin; 6-MethylscutellareinIHFBPDAQLQOCBX-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one300.2667.91e-02 g/l3.09-3.58InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O-4.8111406175505877.091060147517393Common oregano / Common sage / Common thyme / Mexican origano / RosemaryHispidulinShow Entry
Isoorientin Not AvailablePHUB000887887448.100561464C21H20O11PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableHomoorientin; Luteolin 6-C-glucosideODBRNZZJSYPIDI-VJXVFPJBSA-N2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one448.382.04e+00 g/l0.39-2.34InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1[H][C@]1(CO)O[C@@]([H])(C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O-2.9791926269438436.13760442806852Rooibos teaIsoorientinShow Entry
Isovitexin Not AvailablePHUB000889889432.105646844C21H20O10PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableApigenin 6-C-glucosideGLAAQZFBFGEBPS-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one432.3811.73e+00 g/l0.37-2.40InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1-2.9791926269438436.137696568728923IsovitexinShow Entry
Jaceosidin Not AvailablePHUB000890890330.073952791C17H14O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,7,4'-Trihydroxy-6,3'-dimethoxyflavoneGLAAQZFBFGEBPS-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one330.2926.28e-02 g/l3.05-3.72InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O-4.551080914630197.097806054649312JaceosidinShow Entry
Lucenin-2 Not AvailablePHUB000891891610.153384886C27H30O16PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableLuteolin 6,8-di-C-glucosideIQPNAANSBPBGFQ-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one610.5211.14e+01 g/l-0.97-1.73InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O-3.64912647774563635.737438763745491Show Entry
Luteolin Not AvailablePHUB000892892286.047738042C15H10O6PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one; 3',4',5,7-Tetrahydroxyflavone; 5,7,3',4'-Tetrahydroxyflavone; digitoflavone; LuteololIQPNAANSBPBGFQ-UHFFFAOYSA-N491-70-32-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one286.2391.38e-01 g/l2.73-3.32InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19HOC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1-5.382358240962736.574503414493813Angelica / Apple / Broccoli / Common oregano / Common sage / Common thyme / Globe artichoke / Kiwi / Olive, black / Peppermint / Radicchio / StrawberryChrysoeriol / Luteolin / Luteolin 7-O-glucuronide / Luteolin-4-glucuronide / Luteolin-3-glucuronide / 3'-O-methyl-luteolin-7-O-Glucuronide / 4'-O-methyl-luteolin-3'-O-b-D-Glucuronide / 4'-O-methyl-luteolin-7-O-Glucuronide / Luteolin-3'-O-SulfateShow Entry
Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside Not AvailablePHUB000893893666.143214126C29H30O18PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableYSXNEFJASLJGTK-YRCFQSNFSA-N3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid666.5411.04e+00 g/l0.51-2.81InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O-3.64939987926778953.3729970372132363Show Entry
Luteolin 7-O-(2-apiosyl-glucoside) Not AvailablePHUB000894894580.142820202C26H28O15PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableGraveobioside A.; Luteolin-7-O-[D-Apiofuranosyl-(1→2)-β-D-glucopyranoside]SPWLSDULYCMRFB-VMEISIRMSA-N63808-23-17-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one580.4951.77e+00 g/l-0.17-2.52InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O-3.1423791405643657.296778229262129Celery leaves / Celery stalksShow Entry
Luteolin 7-O-diglucuronide Not AvailablePHUB000895895638.111913997C27H26O18PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailablePEFNSGRTCBGNAN-QNDFHXLGSA-N(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid638.4874.26e+00 g/l0.47-2.18InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-26-20(36)17(33)19(35)23(44-26)25(40)45-27-21(37)16(32)18(34)22(43-27)24(38)39/h1-6,16-23,26-30,32-37H,(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27-/m0/s1O[C@@H]1[C@@H](O)[C@H](OC(=O)[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]([C@H]1O)C(O)=O-3.73222164071762252.9960583712956907Show Entry
Luteolin 7-O-glucoside Not AvailablePHUB000896896448.100561464C21H20O11PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl β-D-glucopyranoside; 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one; 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one; 7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone; Cynaroside; Glucoluteolin; Luteolin 7-O-glucopyranoside; LuteolosideVSUOKLTVXQRUSG-ZFORQUDYSA-N5373-11-52-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one448.381.08e+00 g/l0.58-2.62InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.9810923437586677.296801691468749Globe artichoke / Olive, black / Roman camomileShow Entry
Luteolin 7-O-glucuronide   Not AvailablePHUB000897897462.07982602C21H18O12PolyphenolsFlavonoidsFlavones(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)VSUOKLTVXQRUSG-ZFORQUDYSA-N(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid462.3631.38e+00 g/l1.22-2.52InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.68682677806857262.7391979384789336LettuceShow Entry
Luteolin 7-O-malonyl-glucoside Not AvailablePHUB000898898534.100955388C24H22O14PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableMGYBYJXAXUBTQF-FOBVWLSUSA-N3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid534.4266.41e-01 g/l1.26-2.92InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O-3.64910302544252963.372997481735943Show Entry
Luteolin 7-O-rutinoside Not AvailablePHUB000899899594.158470266C27H30O15PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosid; 3',4',5,7-Tetrahydroxyflavone; 7-O-[α-L-Rhamnopyranosyl-(1→6)-β-D-glucopyranoside]; 7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydrox; luteolin 7-O-neohesperidoside; Luteolin-7-O-rhamnoside; Luteoline-7-rhamnoglucoside; ScolymosideFHHSEFRSDKWJKJ-UHFFFAOYSA-N25694-72-82-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one594.5222.07e+00 g/l0.01-2.46InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O-3.64868599429713447.296797205563374Globe artichokeShow Entry
Nepetin Not AvailablePHUB000900900316.058302726C16H12O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,7,3',4'-Tetrahydroxy-6-methoxyflavone; 6-MethoxyluteolinFHHSEFRSDKWJKJ-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one316.2651.17e-01 g/l2.75-3.43InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O-4.8114685779436197.090526422135832Show Entry
Nobiletin Not AvailablePHUB000901901402.131467668C21H22O8PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,6,7,8,3',4'-HexamethoxyflavoneMRIAQLRQZPPODS-UHFFFAOYSA-N2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one402.3999.20e-03 g/l2.62-4.64InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC-4.1447983525246785Nobiletin / 5'-Demethylnobiletin / 3'-Demethylnobiletin / 4'-Demethylnobiletin / 3′,4′-didemethylnobiletin / 4′,5′-didemethylnobiletinShow Entry
Pebrellin Not AvailablePHUB000902902374.10016754C19H18O8PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,6-Dihydroxy-7,8,3',4'-tetramethoxyflavoneAREVFHPDZQHBHI-UHFFFAOYSA-N2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one374.3454.80e-02 g/l2.63-3.89InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O-4.30277060735310458.114959121453861Show Entry
Rhoifolin Not AvailablePHUB000903903578.163555646C27H30O14PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableApigenin 7-O-neohesperidosidePTKZEWKSNFRXLZ-UHFFFAOYSA-N7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one578.5232.55e+00 g/l-0.00-2.36InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O-2.98109256933945057.2976229448889365Show Entry
Rhoifolin 4'-O-glucoside Not AvailablePHUB000904904740.216379068C33H40O19PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableApigenin 7-O-neohesperidoside 4'-glucosideJVXZRQGOGOXCEC-UHFFFAOYSA-N7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one740.6644.04e+00 g/l-0.57-2.26InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O-3.6483953456291957.314196448026846Show Entry
Scutellarein Not AvailablePHUB000905905286.047738042C15H10O6PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,6,7,4'-Tetrahydroxyflavone; 6-HydroxyapigeninJVXZRQGOGOXCEC-UHFFFAOYSA-N5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one286.2391.56e-01 g/l2.74-3.26InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20HOC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(O)=C2O-5.3665190169673216.750400043365413ScutellareinShow Entry
Sinensetin Not AvailablePHUB000906906372.120902984C20H20O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,6,7,3',4'-PentamethoxyflavoneLKMNXYDUQXAUCZ-UHFFFAOYSA-N2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one372.3738.48e-03 g/l2.98-4.64InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1-4.1999661548486955Sinensetin / 5,3′-didemethylsinensetin / 5,4′-didemethylsinensetinShow Entry
Tangeretin Not AvailablePHUB000907907372.120902984C20H20O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,6,7,8,4'-PentamethoxyflavoneULSUXBXHSYSGDT-UHFFFAOYSA-N5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one372.3739.30e-03 g/l2.88-4.60InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1-4.213504789736568Tangeretin / 4 '-DemethyltangeretinShow Entry
Tetramethylscutellarein Not AvailablePHUB000908908342.1103383C19H18O6PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5,6,7,4'-TetramethoxyflavoneURSUMOWUGDXZHU-UHFFFAOYSA-N5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one342.3471.05e-02 g/l3.17-4.51InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1-4.278862093058317Show Entry
Thymonin Not AvailablePHUB000909909360.084517475C18H16O8PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableQZBUZNZTCQCSJK-UHFFFAOYSA-N5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one360.3188.20e-02 g/l2.71-3.64InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1-4.42909937915593858.099201110996193Show Entry
Tricin Not AvailablePHUB000910910330.073952791C17H14O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableTricetin 3',5'-dimethyl etherHRGUSFBJBOKSML-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one330.2925.96e-02 g/l3.05-3.74InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1-4.5404436848534666.5738458974424345TricinShow Entry
Vicenin 2 Not AvailablePHUB000911911594.158470266C27H30O15PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableApigenin 6,8-di-C-glucosideFIAAVMJLAGNUKW-VQVVXJKKSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one594.5229.88e+00 g/l-0.97-1.78InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C(=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1)[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-3.6447308976215735.737497455154958Orange juiceVicenin 2Show Entry
Vitexin Not AvailablePHUB000912912432.105646844C21H20O10PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableApigenin 8-C-glucosideCWHSNVYWYFOEQJ-XOOUWMDMSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one432.3811.73e+00 g/l0.36-2.40InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1-2.97919262926541346.172757071352738VitexinShow Entry
Cafestol (2-hydroxy-, 3,4-epoxide, glutathione conjugate) Not AvailablePHUB000913913655.277480455C30H45N3O11SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableCWHSNVYWYFOEQJ-XOOUWMDMSA-N2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[(1S,12S,17R)-6,10,17-trihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5(9)-en-7-yl]sulfanyl}ethyl}carbamoyl)butanoic acid655.764.18e-01 g/l-3.08-3.20InChI=1S/C30H45N3O11S/c1-28-9-18(35)24-22(15(28)6-7-29-8-14(2-4-19(28)29)30(43,12-29)13-34)23(39)27(44-24)45-11-17(25(40)32-10-21(37)38)33-20(36)5-3-16(31)26(41)42/h14-19,23,27,34-35,39,43H,2-13,31H2,1H3,(H,32,40)(H,33,36)(H,37,38)(H,41,42)/t14?,15?,16?,17?,18?,19?,23?,27?,28-,29+,30+/m1/s1C[C@@]12CC(O)C3=C(C(O)C(O3)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1CC[C@@]13CC(CCC21)[C@@](O)(CO)C39.3113458952811361.781959152250963CafestolShow Entry
Cafestol (2-hydroxy-) Not AvailablePHUB000914914332.198759382C20H28O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableXKTUWCSUXHKDDV-BMCYQSCNSA-N332.447.28e-02 g/l1.87-3.66InChI=1S/C20H28O4/c1-18-9-15(22)17-13(5-7-24-17)14(18)4-6-19-8-12(2-3-16(18)19)20(23,10-19)11-21/h5,7,12,14-16,21-23H,2-4,6,8-11H2,1H3/t12?,14?,15?,16?,18-,19+,20+/m1/s1C[C@@]12CC(O)C3=C(C=CO3)C1CC[C@@]13C[C@H](CCC21)[C@@](O)(CO)C3CafestolShow Entry
Cafestol (2-hydroxy-,3,4-epoxide) Not AvailablePHUB000915915348.193674002C20H28O5Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableHTBXMMAMMYSHPY-UTHCWJHUSA-N(1S,13S,17R,18R)-18-(hydroxymethyl)-13-methyl-7,9-dioxahexacyclo[15.2.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{6,8}]icos-5(10)-ene-11,18-diol348.4393.31e-01 g/l0.59-3.02InChI=1S/C20H28O5/c1-18-7-12(22)15-14(16-17(24-15)25-16)11(18)4-5-19-6-10(2-3-13(18)19)20(23,8-19)9-21/h10-13,16-17,21-23H,2-9H2,1H3/t10?,11?,12?,13?,16?,17?,18-,19+,20+/m1/s1C[C@@]12CC(O)C3=C(C4OC4O3)C1CC[C@@]13C[C@@H](CCC21)[C@@](O)(CO)C3-3.07575074955500513.469958411618176CafestolShow Entry
Cafestol glucuronide Not AvailablePHUB000916916492.5678392C26H36O9Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot Available3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane492.235935CafestolShow Entry
Cafestol sulfate Not AvailablePHUB000917917396.5042844C20H28O6SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot Available396.160662CafestolShow Entry
Kahweol glucuronide Not AvailablePHUB000918918490.5518874C26H34O9Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot Available490.220285KahweolShow Entry
Kahweol sulfate Not AvailablePHUB000919919394.4883325C20H26O6SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot Available394.145012KahweolShow Entry
Phytanic acid Not AvailablePHUB000920920312.302830528C20H40O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailablePhytanoic acidRLCKHJSFHOZMDR-PWCSWUJKSA-N(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid312.5388.17e-05 g/l7.28-6.58InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O5.040832283720321PhytolShow Entry
Phytenic acid (trans-delta 2-) Not AvailablePHUB000921921310.287180464C20H38O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableWDWBNNBRPVEEOD-PFXVRADUSA-N(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid310.5221.22e-04 g/l7.12-6.41InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15+/t17-,18-/m1/s1[H]\C(C(O)=O)=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C4.9257655252897425PhytolShow Entry
Phytenic acid (cis-delta 2-) Not AvailablePHUB000922922310.287180464C20H38O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableWDWBNNBRPVEEOD-UMSXXIAASA-N(2Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid310.5221.22e-04 g/l7.12-6.41InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15-/t17-,18-/m1/s1[H]\C(C(O)=O)=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C4.9257655252897425PhytolShow Entry
Phytenic acid (trans-delta 3-) Not AvailablePHUB000923923310.287180464C20H38O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableGGJDCSATCZWAPI-IWBCJCCCSA-N(3E,7R,11R)-3,7,11,15-tetramethylhexadec-3-enoic acid310.5221.18e-04 g/l7.18-6.42InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h14,16-18H,6-13,15H2,1-5H3,(H,21,22)/b19-14+/t17-,18-/m1/s1[H]\C(CC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(\C)CC(O)=O4.926738813307439PhytolShow Entry
Phytenic acid (cis-delta 3-) Not AvailablePHUB000924924310.287180464C20H38O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableGGJDCSATCZWAPI-UEJLOKKHSA-N(3Z,7R,11R)-3,7,11,15-tetramethylhexadec-3-enoic acid310.5221.18e-04 g/l7.18-6.42InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h14,16-18H,6-13,15H2,1-5H3,(H,21,22)/b19-14-/t17-,18-/m1/s1[H]\C(CC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(/C)CC(O)=O4.926738813307439PhytolShow Entry
Phytenic acid (3-methylene) Not AvailablePHUB000925925310.287180464C20H38O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableQNHDJVMLIZENIR-QZTJIDSGSA-N(7R,11R)-7,11,15-trimethyl-3-methylidenehexadecanoic acid310.5223.19e-04 g/l6.88-5.99InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-18H,5-15H2,1-4H3,(H,21,22)/t17-,18-/m1/s1CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=C)CC(O)=O4.9267310764483065PhytolShow Entry
Hydroxyphytanic acid (alpha-) Not AvailablePHUB000926926328.297745148C20H40O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableCGKMKXBKVBXUGK-YYZRRKBYSA-N(7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid328.5377.90e-04 g/l6.31-5.62InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16-,17-,18?,19?/m1/s1CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(O)C(O)=O-3.89600278704292574.370703115872592PhytolShow Entry
Pristanic acid Not AvailablePHUB000927927298.287180464C19H38O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableXLKXIWMHACWINL-ILDWOOSOSA-N2,6,10,14-tetramethylpentadecanoic acid298.5111.36e-04 g/l6.90-6.34InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O4.999793865317857PhytolShow Entry
14-Hydroxycaryophyllene-5,6-oxide Not AvailablePHUB000928928236.177630013C15H24O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableXLKXIWMHACWINL-ILDWOOSOSA-N[(1R,10S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-12-yl]methanol236.3559.23e-02 g/l2.30-3.41InChI=1S/C15H24O2/c1-10-4-5-13-15(3,17-13)7-6-12-11(10)8-14(12,2)9-16/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13?,14?,15?/m1/s1[H][C@]12CC(C)(CO)[C@]1([H])CCC1(C)OC1CCC2=C-1.413197801676947318.16628022543005Caryophyllen-betaShow Entry
Caryophyllene-5,6-oxide-2,12-glycol Not AvailablePHUB000929929254.188194697C15H26O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableOHDVDXBNIVPOOL-OIPGIEPVSA-N(1R,10S)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-ol254.376.79e-01 g/l1.49-2.57InChI=1S/C15H26O3/c1-13(2)8-11-10(13)4-6-14(3)12(18-14)5-7-15(11,17)9-16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12?,14?,15?/m1/s1[H][C@]12CC(C)(C)[C@]1([H])CCC1(C)OC1CCC2(O)CO-3.07560102978307713.688803396051544Caryophyllen-betaShow Entry
Nootkatone-13,14-diol Not AvailablePHUB000930930252.172544633C15H24O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableLKZRUFUJHRFLEY-UHFFFAOYSA-N6-(1,2-dihydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one252.3545.49e-01 g/l1.58-2.66InChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3CC1CC(=O)C=C2CCC(CC12C)C(C)(O)CO-3.071553278201549613.871581391276777NootkatoneShow Entry
3,7-Dimethyl-2-octaen-1,8-dioic acid Not AvailablePHUB000933933200.104858995C10H16O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableKWIQWVWDQRSGSQ-VMPITWQZSA-N(2E)-3,7-dimethyloct-2-enedioic acid200.2341.24e+00 g/l1.59-2.21InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+CC(CCC\C(C)=C\C(O)=O)C(O)=O4.203096818107816FarnesolShow Entry
3,7-Dimethyl-6-octaen-1,8-dioic acid Not AvailablePHUB000934934200.104858995C10H16O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableKSRDBWKRNKJWQI-OAMUUVBCSA-N(2E)-2,6-dimethyloct-2-enedioic acid200.2349.81e-01 g/l1.68-2.31InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+CC(CC\C=C(/C)C(O)=O)CC(O)=O4.195046373749182FarnesolShow Entry
3,7-Dimethyl-2,7-decadien-1,10-dioic acid Not AvailablePHUB000935935226.12050906C12H18O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableKSRDBWKRNKJWQI-OAMUUVBCSA-N(2E,7E)-3,7-dimethyldeca-2,7-dienedioic acid226.2722.65e-01 g/l1.98-2.93InChI=1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,8H,3-5,7H2,1-2H3,(H,13,14)(H,15,16)/b9-6+,10-8+C\C(CCC\C(C)=C\C(O)=O)=C/CC(O)=O4.629140946820866FarnesolShow Entry
3,7-Dimethyl-octan-1,8-dioic acid Not AvailablePHUB000936936202.12050906C10H18O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableFNRNRFWWJJZSTN-RMKNXTFCSA-N2,6-dimethyloctanedioic acid202.251.50e+00 g/l1.69-2.13InChI=1S/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)CC(CCCC(C)C(O)=O)CC(O)=O4.290095199568978FarnesolShow Entry
3,7-Dimethyl-7-decaen-1,10-dioic acid Not AvailablePHUB000937937228.136159124C12H20O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableGNEHABOQLSVVFN-YFVJMOTDSA-N(3E)-4,8-dimethyldec-3-enedioic acid228.2884.44e-01 g/l2.15-2.71InChI=1S/C12H20O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,10H,3-5,7-8H2,1-2H3,(H,13,14)(H,15,16)/b9-6+CC(CCC\C(C)=C\CC(O)=O)CC(O)=O4.714898923114915FarnesolShow Entry
Farnesol glucuronide Not AvailablePHUB000938938398.230453435C21H34O7Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableFarnesyl glucuronideFLIKBVTXNBEPQQ-RDUMTQBOSA-N3,4,5-trihydroxy-6-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxane-2-carboxylic acid398.4962.86e-01 g/l2.65-3.14InChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b14-9+,15-11+CC(C)=CCC\C(C)=C\CC\C(C)=C\COC1OC(C(O)C(O)C1O)C(O)=O-3.6864999067173.566985289521737FarnesolShow Entry
12-Hydroxyfarnesol Not AvailablePHUB000939939238.193280077C15H26O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableFLIKBVTXNBEPQQ-RDUMTQBOSA-N(2E,6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene-1,12-diol238.3711.42e-01 g/l3.52-3.22InChI=1S/C15H26O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h6,9-10,16-17H,4-5,7-8,11-12H2,1-3H3/b13-6+,14-10+,15-9+C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO-2.079706816257538716.158211152107278FarnesolShow Entry
Hydroxyfarnesol glucuronide Not AvailablePHUB000940940414.4973977C21H34O8Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot Available414.22537FarnesolShow Entry
Farnesoic acid Not AvailablePHUB000942942236.177630013C15H24O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableWJHFZYAELPOJIV-UHFFFAOYSA-N3,7,11-trimethyldodeca-2,6,10-trienoic acid236.3554.12e-02 g/l4.68-3.76InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)CC(C)=CCCC(C)=CCCC(C)=CC(O)=O4.921709973191047FarnesolShow Entry
Farnesyl monophosphate Not AvailablePHUB000943943302.164696347C15H27O4PNot AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableALEWCKXBHSDCCT-FBXUGWQNSA-N{[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phosphonic acid302.3512.65e-02 g/l3.40-4.06InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9-,15-11-CC(C)=CCC\C(C)=C/CC\C(C)=C/COP(O)(O)=O1.785397553289238FarnesolShow Entry
Farnesyl pyrophosphate Not AvailablePHUB000944944382.131027238C15H28O7P2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableVWFJDQUYCIWHTN-YFVJMOTDSA-N{[hydroxy({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid382.338.07e-02 g/l2.40-3.68InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+[H]\C(CC\C(C)=C(/[H])COP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C1.7672186885241004FarnesolShow Entry
Oleanolic acid (Hydroxyl-) Not AvailablePHUB000945945472.7111727C30H48O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot Available472.35526Oleanolic acidShow Entry
Oleanolic acid (Dihydroxyl-) Not AvailablePHUB000946946488.7104778C30H48O5Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot Available488.350175Oleanolic acidShow Entry
Glycyrrhetinic acid 3-O-glucuronide Not AvailablePHUB000948948646.371697939C36H54O10Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot Available3beta-monoglucuronyl-18beta-glycyrrhetinic acidHLDYLAJAWSKPFZ-HBKAJLBFSA-N(2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid646.8181.06e-02 g/l3.97-4.78InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29-,32+,33-,34-,35+,36+/m0/s1[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O-3.6864994956987643.5367642642030934GlycyrrhizinShow Entry
Glycyrrhetinic acid 30-O-glucuronide Not AvailablePHUB000949949646.371697939C36H54O10Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot AvailablePCQOITPWNKCXLU-TYBNYSPSSA-N6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid646.8181.06e-02 g/l3.73-4.79InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)38)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(44)46-29-25(41)23(39)24(40)26(45-29)28(42)43/h16,19,21-27,29,38-41H,8-15,17H2,1-7H3,(H,42,43)/t19-,21-,22-,23?,24?,25?,26?,27+,29?,32+,33-,34-,35+,36+/m0/s1CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O-0.83504488896489983.4623930357067634GlycyrrhizinShow Entry
Glycyrrhetinic acid 3-O-sulfate Not AvailablePHUB000950950550.296424995C30H46O7SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot AvailableIKLVARHEXXESBF-YKLVYJNSSA-N(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid550.754.51e-04 g/l2.47-6.09InChI=1S/C30H46O7S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)37-38(34,35)36)20(31)16-18-19-17-27(4,24(32)33)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23H,8-15,17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O-5.103019387855211-1.3782972080487363GlycyrrhizinShow Entry
Glycyrrhetinic acid 3-O-sulfate-30-glucuronide Not AvailablePHUB000951951726.328512973C36H54O13SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot AvailablePDPCLPSFPOLUFQ-TYBNYSPSSA-N6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid726.883.53e-02 g/l2.14-4.31InChI=1S/C36H54O13S/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)49-50(44,45)46)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(43)48-29-25(40)23(38)24(39)26(47-29)28(41)42/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,44,45,46)/t19-,21-,22-,23?,24?,25?,26?,27+,29?,32+,33-,34-,35+,36+/m0/s1[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O-3.6868987921058802-1.37800898119916GlycyrrhizinShow Entry
Ginsenoside Rh1 Not AvailablePHUB000953953638.439383576C36H62O9Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot AvailableRAQNTCRNSXYLAH-GMRSYGDLSA-N(2R,3R,4S,5S,6R)-2-{[(3aR,3bR,5S,7S,9aR,11R)-7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol638.8837.43e-02 g/l2.68-3.93InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21-,22+,23-,24?,25+,26?,27-,28+,29-,30?,31-,33-,34-,35-,36+/m1/s1CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-2.83890095734016712.207106820940874Ginsenoside ReShow Entry
Ginsenoside Rg2 Not AvailablePHUB000954954784.497292378C42H72O13Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot AvailableQOVKKEKBURQILF-HOJASPKOSA-N(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(3aR,5R,9aR,11S)-7,11-dihydroxy-1-[(5E)-2-hydroxy-6-methyloct-5-en-2-yl]-3a,6,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol785.0251.75e-01 g/l1.69-3.65InChI=1S/C42H72O13/c1-9-20(2)11-10-14-42(8,51)22-12-15-40(6)24-18-26(36-39(4,5)28(45)13-16-41(36,7)23(24)17-25(44)29(22)40)53-38-35(33(49)31(47)27(19-43)54-38)55-37-34(50)32(48)30(46)21(3)52-37/h11,21-38,43-51H,9-10,12-19H2,1-8H3/b20-11+/t21-,22?,23?,24?,25-,26+,27+,28?,29?,30-,31+,32+,33-,34+,35+,36?,37-,38+,40+,41+,42-/m0/s1CC\C(C)=C\CCC(C)(O)C1CC[C@@]2(C)C1[C@@H](O)CC1C2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C2C(C)(C)C(O)CC[C@]12C-2.901094683229070312.098254574189765Ginsenoside ReShow Entry
Ginsenoside F1 Not AvailablePHUB000955955638.439383576C36H62O9Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot AvailableQLPKLNOLHUEWSE-RQVRODNYSA-N(2S,3R,4R,5S,6R)-2-{[(2R)-2-[(1S,3aR,5R,9aR,11S)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol638.8836.95e-02 g/l2.54-3.96InChI=1S/C36H62O9/c1-19(2)10-9-12-36(8,45-31-28(43)27(42)26(41)24(18-37)44-31)35(7)15-14-34(6)21-16-22(38)29-32(3,4)25(40)11-13-33(29,5)20(21)17-23(39)30(34)35/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22-,23+,24-,25?,26-,27-,28-,29?,30?,31+,33-,34-,35+,36-/m1/s1CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@]1(C)CC[C@@]2(C)C1[C@@H](O)CC1C2C[C@@H](O)C2C(C)(C)C(O)CC[C@]12C-2.84167904863401712.207004964999417Ginsenoside ReShow Entry
Protopanaxatriol   Not AvailablePHUB000956956476.386560154C30H52O4TerpenoidsTriterpenoidsSaponinsTerpenoid metabolitesTriterpenoid metabolitesSaponins (parent, host and microbial metabolites)SHCBCKBYTHZQGZ-SUQVNWBZSA-N1453-93-6(3aR,3bR,5S,7S,9aR,11R)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7,11-triol476.7421.57e-02 g/l4.21-4.48InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21+,22?,23+,24?,25?,27-,28-,29-,30-/m1/s1CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@@]21C-2.83890095563848814.207891487177147GinsengShow Entry
Camphene-2,10-glycol Not AvailablePHUB000957957170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableAVCGLLALGWYORY-KTOWXAHTSA-N(2S)-2-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-ol170.2521.35e+01 g/l1.58-1.10InChI=1S/C10H18O2/c1-9(2)7-3-4-8(5-7)10(9,12)6-11/h7-8,11-12H,3-6H2,1-2H3/t7?,8?,10-/m0/s1CC1(C)C2CCC(C2)[C@@]1(O)CO-3.08267619279150313.40531771679107CampheneShow Entry
Camphene-10,2-glycol Not AvailablePHUB000958958170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCFXJOMGPUADAJE-UHFFFAOYSA-N(2S)-2-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-ol170.2521.35e+01 g/l1.58-1.10InChI=1S/C10H18O2/c1-9(2)7-3-4-8(5-7)10(9,12)6-11/h7-8,11-12H,3-6H2,1-2H3/t7?,8?,10-/m0/s1CC1(C)C2CCC(C2)[C@@]1(O)CO-3.08267619279150313.40531771679107CampheneShow Entry
6-exo-Hydroxycamphene Not AvailablePHUB000959959152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableKWDIOXFYRVLXFK-UHFFFAOYSA-N5,5-dimethyl-6-methylidenebicyclo[2.2.1]heptan-2-ol152.2372.48e+00 g/l2.26-1.79InChI=1S/C10H16O/c1-6-8-4-7(5-9(8)11)10(6,2)3/h7-9,11H,1,4-5H2,2-3H3CC1(C)C2CC(O)C(C2)C1=C-1.233284423732749618.579139406189416CampheneShow Entry
7-Hydroxycamphene Not AvailablePHUB000960960152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCZKOAPQGASVMAO-UHFFFAOYSA-N2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptan-7-ol152.2372.70e+00 g/l2.32-1.75InChI=1S/C10H16O/c1-6-7-4-5-8(9(7)11)10(6,2)3/h7-9,11H,1,4-5H2,2-3H3CC1(C)C2CCC(C2O)C1=C-0.851805439040425819.451290720072187CampheneShow Entry
10-hydroxytricyclene Not AvailablePHUB000962962152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableBJPLLVVMZQZECT-WNFCRHOISA-N{3,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-1-yl}methanol152.2377.79e-01 g/l2.16-2.29InChI=1S/C10H16O/c1-9(2)6-3-7-8(9)10(7,4-6)5-11/h6-8,11H,3-5H2,1-2H3CC1(C)C2C3CC1CC23CO-1.428178385246309518.133565648728144CampheneShow Entry
Carane 9,10-dicarboxylic acid Not AvailablePHUB000963963198.089208931C10H14O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableRVGIOKDRILNWNO-UHFFFAOYSA-N(7R)-7-methylbicyclo[4.1.0]heptane-3,7-dicarboxylic acid198.2181.02e+01 g/l1.22-1.29InChI=1S/C10H14O4/c1-10(9(13)14)6-3-2-5(8(11)12)4-7(6)10/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)/t5?,6?,7?,10-/m1/s1C[C@]1(C2CCC(CC12)C(O)=O)C(O)=O3.901258034755427CaraneShow Entry
m-mentha-4,6-dien-8-ol Not AvailablePHUB000964964152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableRVGIOKDRILNWNO-UHFFFAOYSA-N2-(3-methylcyclohexa-1,3-dien-1-yl)propan-2-ol152.2372.65e+00 g/l2.62-1.76InChI=1S/C10H16O/c1-8-5-4-6-9(7-8)10(2,3)11/h5,7,11H,4,6H2,1-3H3CC1=CCCC(=C1)C(C)(C)O-1.237716498114101618.569006634398487CareneShow Entry
Cymen-8-ol (m-) Not AvailablePHUB000965965150.104465071C10H14ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableNARIBLVZTLPQJB-UHFFFAOYSA-N2-(3-methylphenyl)propan-2-ol150.2211.32e+00 g/l2.52-2.06InChI=1S/C10H14O/c1-8-5-4-6-9(7-8)10(2,3)11/h4-7,11H,1-3H3CC1=CC=CC(=C1)C(C)(C)O-2.962939161018703714.624739000871733CareneShow Entry
3-Carene-9-ol Not AvailablePHUB000966966152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableIWWQJAJFNWJUSK-HHCGNCNQSA-N[(1S,6R)-3,7-dimethylbicyclo[4.1.0]hept-3-en-7-yl]methanol152.2371.97e+00 g/l1.90-1.89InChI=1S/C10H16O/c1-7-3-4-8-9(5-7)10(8,2)6-11/h3,8-9,11H,4-6H2,1-2H3/t8-,9+,10?/m1/s1CC1=CC[C@@H]2[C@H](C1)C2(C)CO-1.41180187177709118.17100623736376CareneShow Entry
3-Carene-9-carboxylic acid Not AvailablePHUB000967967166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableXADPDVMQMMJJHT-RQJHMYQMSA-N(1S,6R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid166.224.51e+00 g/l2.30-1.57InChI=1S/C10H14O2/c1-6-3-4-7-8(5-6)10(7,2)9(11)12/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+,10?/m1/s1CC1=CC[C@@H]2[C@H](C1)C2(C)C(O)=O4.682009305908491CareneShow Entry
3-carene-9,10-dicarboxylic acid Not AvailablePHUB000968968196.073558866C10H12O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableGOWUAPWJOOLHSA-HHCGNCNQSA-N(1S,6R)-3-methylbicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid196.2022.17e+01 g/l1.20-0.96InChI=1S/C10H12O4/c1-5-2-3-6-7(4-5)10(6,8(11)12)9(13)14/h2,6-7H,3-4H2,1H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1CC1=CC[C@@H]2[C@H](C1)C2(C(O)=O)C(O)=O2.4978527349609934CareneShow Entry
3-caren-10-ol-9-carboxylic acid Not AvailablePHUB000969969182.094294311C10H14O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableBAVONGHXFVOKBV-UHFFFAOYSA-N(1S,6R)-7-(hydroxymethyl)-3-methylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid182.2197.44e+00 g/l0.87-1.39InChI=1S/C10H14O3/c1-6-2-3-7-8(4-6)10(7,5-11)9(12)13/h2,7-8,11H,3-5H2,1H3,(H,12,13)/t7-,8+,10?/m1/s1CC1=CC[C@@H]2[C@H](C1)C2(CO)C(O)=O-2.86134161775071144.415595244770509CareneShow Entry
Carveol p-mentha-1,8-dien-6-olPHUB000970970152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-Mentha-1,8-dien-6-ol; trans-carveolBVXOWZPSSZQRID-UHFFFAOYSA-N2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol152.2372.82e+00 g/l2.41-1.73InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3CC(=C)C1CC=C(C)C(O)C1-1.395954652234170418.207236734718403Carvone / LimoneneShow Entry
Carveol glucuronide Not AvailablePHUB000971971328.152203113C16H24O7Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-mentha-1,8--dien-6-ol glucuronideKRCZYMFUWVJCLI-UHFFFAOYSA-N3,4,5-trihydroxy-6-{[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]oxy}oxane-2-carboxylic acid328.3611.70e+01 g/l0.31-1.29InChI=1S/C16H24O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4,9-14,16-19H,1,5-6H2,2-3H3,(H,20,21)CC(=C)C1CC=C(C)C(C1)OC1OC(C(O)C(O)C1O)C(O)=O-3.68650735368272063.5943515171523694CarvoneShow Entry
Dihydrocarveol p-menth-8-en-6-olPHUB000972972154.1357652C10H18ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-mentha-1-en-6-ol; p-mentha-8-en-6-olBPJKNHQCPHBIAR-UHFFFAOYSA-N2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol154.2531.32e+00 g/l2.70-2.07InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3CC1CCC(CC1O)C(C)=C-1.05156177440568418.994600424312566CarvoneShow Entry
Carvonic acid Not AvailablePHUB000973973180.078644246C10H12O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableWBPNIFAWLPCWGX-UHFFFAOYSA-N2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enoic acid180.2035.73e+00 g/l1.53-1.50InChI=1S/C10H12O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,8H,2,4-5H2,1H3,(H,12,13)CC1=CCC(CC1=O)C(=C)C(O)=O-4.6598765507190694.379810950293259CarvoneShow Entry
Dihydrocarvonic acid Not AvailablePHUB000974974182.094294311C10H14O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableAOKPDATZUBLDMG-UHFFFAOYSA-N2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid182.2197.82e+00 g/l1.53-1.37InChI=1S/C10H14O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,7-8H,4-5H2,1-2H3,(H,12,13)CC(C1CC=C(C)C(=O)C1)C(O)=O-4.6252240105723364.531897906838537CarvoneShow Entry
Uroterpenolone Not AvailablePHUB000975975184.109944375C10H16O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableSLFZJKUFAVHARP-UHFFFAOYSA-N5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one184.2351.97e+01 g/l0.34-0.97InChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3CC1=CCC(CC1=O)C(C)(O)CO-3.072081651347925713.853945720450323CarvoneShow Entry
Cuminaldehyde metabolite 2 Not AvailablePHUB000977977180.078644246C10H12O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableSLFZJKUFAVHARP-UHFFFAOYSA-N4-(2-hydroxypropan-2-yl)benzoic acid180.2031.54e+00 g/l1.71-2.07InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)CC(C)(O)C1=CC=C(C=C1)C(O)=O-3.02604840992672844.0619619602535915Show Entry
Cuminaldehyde metabolite 3 Not AvailablePHUB000978978180.078644246C10H12O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableZHJJCJKDNFTHKD-UHFFFAOYSA-N4-(1-hydroxypropan-2-yl)benzoic acid180.2031.17e+00 g/l1.60-2.19InChI=1S/C10H12O3/c1-7(6-11)8-2-4-9(5-3-8)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)CC(CO)C1=CC=C(C=C1)C(O)=O-2.65429705778885344.1840100329026475CuminaldehydeShow Entry
Cuminaldehyde metabolite 4 Not AvailablePHUB000979979194.057908802C10H10O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableOIGWAXDAPKFNCQ-UHFFFAOYSA-N4-(1-carboxyethyl)benzoic acid194.1869.10e-01 g/l1.69-2.33InChI=1S/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)CC(C(O)=O)C1=CC=C(C=C1)C(O)=O3.5380042921992745CuminaldehydeShow Entry
Cuminaldehyde metabolite 5 Not AvailablePHUB000980980150.104465071C10H14ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableOIGWAXDAPKFNCQ-UHFFFAOYSA-N[4-(propan-2-yl)phenyl]methanol150.2216.51e-01 g/l2.63-2.36InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3CC(C)C1=CC=C(CO)C=C1-2.777025998234557315.049780525298225CuminaldehydeShow Entry
Cymen-9-ol (p-) Not AvailablePHUB000981981150.104465071C10H14ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableKDYOFXPLHVSIHS-UHFFFAOYSA-N2-(4-methylphenyl)propan-1-ol150.2217.82e-01 g/l2.51-2.28InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3CC(CO)C1=CC=C(C)C=C1-2.62209605005403415.40398708263824Cymene-pShow Entry
Tolylpropionic acid (alpha-,p-) Not AvailablePHUB000982982164.083729626C10H12O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableXLPDVYGDNRIQFV-UHFFFAOYSA-N2-(4-methylphenyl)propanoic acid164.2048.50e-01 g/l2.46-2.29InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)CC(C(O)=O)C1=CC=C(C)C=C14.71010622275275Cymene-pShow Entry
Cymen-8-ol (p-) Not AvailablePHUB000983983150.104465071C10H14ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableXLPDVYGDNRIQFV-UHFFFAOYSA-N2-(4-methylphenyl)propan-2-ol150.2211.22e+00 g/l2.53-2.09InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3CC1=CC=C(C=C1)C(C)(C)O-2.960205893187878514.630987898518795Cymene-pShow Entry
Tolyl-alpha-hydroxylpropionic acid (alpha-) Not AvailablePHUB000984984180.078644246C10H12O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableSPMMMKHRSINRIN-UHFFFAOYSA-N2-hydroxy-2-(4-methylphenyl)propanoic acid180.2038.01e+00 g/l1.26-1.35InChI=1S/C10H12O3/c1-7-3-5-8(6-4-7)10(2,13)9(11)12/h3-6,13H,1-2H3,(H,11,12)CC1=CC=C(C=C1)C(C)(O)C(O)=O-4.1408312856452763.9484193352191217Cymene-pShow Entry
Tolylacrylic acid (alpha-) Not AvailablePHUB000985985162.068079562C10H10O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableSPMMMKHRSINRIN-UHFFFAOYSA-N2-(4-methylphenyl)prop-2-enoic acid162.1886.32e-01 g/l2.66-2.41InChI=1S/C10H10O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6H,2H2,1H3,(H,11,12)CC1=CC=C(C=C1)C(=C)C(O)=O4.381936519929073Cymene-pShow Entry
Isopropylbenzoic acid (p-) Not AvailablePHUB000986986164.083729626C10H12O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCKMXAIVXVKGGFM-UHFFFAOYSA-N4-(propan-2-yl)benzoic acid164.2042.77e-01 g/l2.86-2.77InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)CC(C)C1=CC=C(C=C1)C(O)=O4.234588373675136Cymene-p / Cuminaldehyde / Perillyl aldehydeShow Entry
1-Hydroxyisopropylbenzoic acid (p-) Not AvailablePHUB000987987180.078644246C10H12O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableSLFZJKUFAVHARP-UHFFFAOYSA-N4-(2-hydroxypropan-2-yl)benzoic acid180.2031.54e+00 g/l1.71-2.07InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)CC(C)(O)C1=CC=C(C=C1)C(O)=O-3.02604840992672844.0619619602535915Cymene-p / CuminaldehydeShow Entry
Limonene-1,2-diol p-menth-8-en-1,2-diolPHUB000990990170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available(1S,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diolWKZWTZTZWGWEGE-UHFFFAOYNA-N170.252InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3CC(=C)C1CCC(C)(O)C(O)C1LimoneneShow Entry
Limonene-8,9-diol p-menth-1-en-8,9-diolPHUB000991991170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available2-(4-methylcyclohex-3-en-1-yl)prop-1-ene-1,3-diol; UroterpenolUIMAEYMKYMNCGW-UHFFFAOYSA-N2-(4-methylcyclohex-3-en-1-yl)propane-1,2-diol170.2521.68e+01 g/l1.54-1.01InChI=1S/C10H18O2/c1-8-3-5-9(6-4-8)10(2,12)7-11/h3,9,11-12H,4-7H2,1-2H3CC1=CCC(CC1)C(C)(O)CO-3.071769361730659413.865555775118555Limonene / MyrceneShow Entry
Limonene-10-ol p-mentha-1,8-dien-10-olPHUB000993993152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-ol; p-menta-1-en-10-olUYTMBQNUNDXCOH-UHFFFAOYSA-N2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-ol152.2371.87e+00 g/l2.55-1.91InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,10-11H,2,4-7H2,1H3CC1=CCC(CC1)C(=C)CO-1.945338208188643716.95121580203785LimoneneShow Entry
Limonene-10-ol-glucuronide p-mentha-1,8-dien-10-ol glucuronide PHUB000994994328.152203113C16H24O7Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-mentha-1-en-10-ol glucuronide; p-mentha-1,8-dien-10-glucuronide; p-mentha-8-en-10-ol glucuronideCDSMSBUVCWHORP-UHFFFAOYSA-N3,4,5-trihydroxy-6-{[2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl]oxy}oxane-2-carboxylic acid328.3611.35e+01 g/l0.43-1.39InChI=1S/C16H24O7/c1-8-3-5-10(6-4-8)9(2)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3,10-14,16-19H,2,4-7H2,1H3,(H,20,21)CC1=CCC(CC1)C(=C)COC1OC(C(O)C(O)C1O)C(O)=O-3.6865000329949433.581747461443608LimoneneShow Entry
Perillic acid p-mentha-1,8-dien-7-oic acidPHUB000996996166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acidFHTHLGGWYHOQOW-UHFFFAOYSA-N4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid166.221.63e+00 g/l2.47-2.01InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)CC(=C)C1CCC(=CC1)C(O)=O4.791787353232393Limonene / Perillyl aldehydeShow Entry
Perillic acid glucuronide p-mentha-1,8-dien-7-oic acid glucuronidePHUB000997997342.131467668C16H22O8Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableBDECPMREPJQCEB-UHFFFAOYSA-N3,4,5-trihydroxy-6-[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyloxy]oxane-2-carboxylic acid342.3441.63e+01 g/l0.05-1.32InChI=1S/C16H22O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h5,8,10-13,16-19H,1,3-4,6H2,2H3,(H,20,21)CC(=C)C1CCC(=CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O-3.68690643045140173.399599857314645LimoneneShow Entry
Perillyl glycine p-mentha-1,8-dien-7-oic acid glycinePHUB000998998223.120843411C12H17NO3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableOEPVVGSSFNHCPB-UHFFFAOYSA-N2-[(Z)-{hydroxy[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}amino]acetic acid223.2724.06e-01 g/l1.85-2.74InChI=1S/C12H17NO3/c1-8(2)9-3-5-10(6-4-9)12(16)13-7-11(14)15/h5,9H,1,3-4,6-7H2,2H3,(H,13,16)(H,14,15)CC(=C)C1CCC(=CC1)C(\O)=N\CC(O)=O2.38926871305887863.9472808030942566LimoneneShow Entry
Perillic acid-8,9-diol 8,9-dihydroxy-p-menth-1-en-7-oic acid PHUB000999999200.104858995C10H16O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableXZOBEDLKVOHSSH-DTORHVGOSA-N4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid200.2341.78e+01 g/l0.61-1.05InChI=1S/C10H16O4/c1-10(14,6-11)8-4-2-7(3-5-8)9(12)13/h2,8,11,14H,3-6H2,1H3,(H,12,13)CC(O)(CO)C1CCC(=CC1)C(O)=O-3.07176958033680954.410024077030334LimoneneShow Entry
Dihydroperillic acid (trans-) E-p-menth-8-en-7-oic acidPHUB0010001000168.115029755C10H16O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableXZOBEDLKVOHSSH-DTORHVGOSA-N(1s,4s)-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid168.2361.60e+00 g/l2.56-2.02InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h8-9H,1,3-6H2,2H3,(H,11,12)/t8-,9+CC(=C)[C@H]1CC[C@H](CC1)C(O)=O4.939568069425187LimoneneShow Entry
Dihydroperillic acid (cis-) Z-p-menth-8-en-7-oic acidPHUB0010011001168.115029755C10H16O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableXZOBEDLKVOHSSH-KYZUINATSA-N(1r,4r)-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid168.2361.60e+00 g/l2.56-2.02InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h8-9H,1,3-6H2,2H3,(H,11,12)/t8-,9-CC(=C)[C@H]1CC[C@@H](CC1)C(O)=O4.939568069425187LimoneneShow Entry
Dihydroperillic acid glucuronide (trans-) E-p-menth-8-en-7-oic acid glucuronidePHUB0010021002344.147117733C16H24O8Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableSOFCHPTZCVYNEZ-GBZOVYLJSA-N3,4,5-trihydroxy-6-[(1s,4s)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-2-carboxylic acid344.361.82e+01 g/l0.00-1.28InChI=1S/C16H24O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h8-13,16-19H,1,3-6H2,2H3,(H,20,21)/t8-,9+,10?,11?,12?,13?,16?CC(=C)[C@H]1CC[C@H](CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O-3.68689869168856583.4382814121157828LimoneneShow Entry
Dihydroperillic acid glucuronide (cis-) Z-p-menth-8-en-7-oic acid glucuronidePHUB0010031003344.147117733C16H24O8Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableVHFLDVUTUUPFHN-OCSVBGQESA-N4,5,6-trihydroxy-2-[(1r,4r)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-3-carboxylic acid344.361.81e+01 g/l0.01-1.28InChI=1S/C16H24O8/c1-7(2)8-3-5-9(6-4-8)14(21)23-16-10(13(19)20)11(17)12(18)15(22)24-16/h8-12,15-18,22H,1,3-6H2,2H3,(H,19,20)/t8-,9-,10?,11?,12?,15?,16?CC(=C)[C@H]1CC[C@@H](CC1)C(=O)OC1OC(O)C(O)C(O)C1C(O)=O-3.50678151014284943.83199102962359LimoneneShow Entry
p-mentha-1,8-dien-carboxylic-acid p-mentha-1,8-dien-10-oic acidPHUB0010041004166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailablePerillic acid isomerOFWOMCSHJWTBGF-UHFFFAOYSA-N2-(4-methylcyclohex-3-en-1-yl)prop-2-enoic acid166.221.55e+00 g/l2.59-2.03InChI=1S/C10H14O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3,9H,2,4-6H2,1H3,(H,11,12)CC1=CCC(CC1)C(=C)C(O)=O4.78424575355389LimoneneShow Entry
Myrcene-3(10)-glycol Not AvailablePHUB0010051005170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableLNVCRVBAADGZJE-UHFFFAOYSA-N2-ethenyl-6-methylhept-5-ene-1,2-diol170.2526.41e+00 g/l1.42-1.42InChI=1S/C10H18O2/c1-4-10(12,8-11)7-5-6-9(2)3/h4,6,11-12H,1,5,7-8H2,2-3H3CC(C)=CCCC(O)(CO)C=C-3.09068157872988213.576488067165581MyrceneShow Entry
Myrcene (3-Hydroxy, 10-carboxylic acid) Not AvailablePHUB0010061006184.109944375C10H16O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCSRABKKYPRURRM-UHFFFAOYSA-N2-ethenyl-2-hydroxy-6-methylhept-5-enoic acid184.2355.00e+00 g/l1.51-1.57InChI=1S/C10H16O3/c1-4-10(13,9(11)12)7-5-6-8(2)3/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)CC(C)=CCCC(O)(C=C)C(O)=O-4.1078632752214644.299406499695042MyrceneShow Entry
Myrcene-1,2-glycol Not AvailablePHUB0010071007170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableIMWIABNERYUMHO-UHFFFAOYSA-N7-methyl-3-methylideneoct-6-ene-1,2-diol170.2526.95e+00 g/l1.48-1.39InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)10(12)7-11/h5,10-12H,3-4,6-7H2,1-2H3CC(C)=CCCC(=C)C(O)CO-2.9576488164862813.79283376579218MyrceneShow Entry
Myrcene (2-hydroxy, 1-carboxylic acid) Not AvailablePHUB0010081008184.109944375C10H16O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableSYKFBYLBABZJJQ-UHFFFAOYSA-N2-hydroxy-7-methyl-3-methylideneoct-6-enoic acid184.2356.51e+00 g/l1.80-1.45InChI=1S/C10H16O3/c1-7(2)5-4-6-8(3)9(11)10(12)13/h5,9,11H,3-4,6H2,1-2H3,(H,12,13)CC(C)=CCCC(=C)C(O)C(O)=O-4.0410019191556784.345347397708375MyrceneShow Entry
Menthane-3,7-diol (p-) Not AvailablePHUB0010111011172.146329884C10H20O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available5-(hydroxymethyl)-2-(propan-2-yl)cyclohexan-1-olPSJWHBLMRRRGQW-UHFFFAOYSA-N5-(hydroxymethyl)-2-(propan-2-yl)cyclohexan-1-ol172.2681.09e+01 g/l1.59-1.20InChI=1S/C10H20O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h7-12H,3-6H2,1-2H3CC(C)C1CCC(CO)CC1O-2.59447796682503214.819515381616743(-)-MentholShow Entry
Menthane (3-Hydroxy-p-, 7-carboxylic acid) Not AvailablePHUB0010121012186.12559444C10H18O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available2-[3-hydroxy-4-(propan-2-yl)cyclohexyl]acetic acidRIIGXCBSCSKGKB-UHFFFAOYSA-N3-hydroxy-4-(propan-2-yl)cyclohexane-1-carboxylic acid186.2511.24e+01 g/l1.18-1.18InChI=1S/C10H18O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h6-9,11H,3-5H2,1-2H3,(H,12,13)CC(C)C1CCC(CC1O)C(O)=O-2.8368569931324434.750389977075616(-)-MentholShow Entry
Methane (3,8-dihydroxy-7-carboxylic acid) Not AvailablePHUB0010131013202.12050906C10H18O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableLMXFTMYMHGYJEI-UHFFFAOYSA-N3-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid202.254.55e+01 g/l0.37-0.65InChI=1S/C10H18O4/c1-10(2,14)7-4-3-6(9(12)13)5-8(7)11/h6-8,11,14H,3-5H2,1-2H3,(H,12,13)CC(C)(O)C1CCC(CC1O)C(O)=O-2.80418218943236844.540973534949695(-)-MentholShow Entry
Menthane-3,7,8-triol (p-) Not AvailablePHUB0010141014188.2678032C10H20O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available5-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)cyclohexan-1-ol188.141245(-)-MentholShow Entry
Menthane-3,8-diol (p-) Not AvailablePHUB0010151015172.146329884C10H20O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-olCLJGMBYGTHRUNF-PJOPELHJSA-N2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol172.2681.06e+01 g/l1.88-1.21InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3CC1CCC(C(O)C1)C(C)(C)O-2.804164726613149314.614339722218403(-)-MentholShow Entry
Menthol glucuronide Not AvailablePHUB0010161016332.183503242C16H28O7Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCLJGMBYGTHRUNF-PJOPELHJSA-N3,4,5-trihydroxy-6-{[(2R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid332.3931.12e+01 g/l1.00-1.47InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9-,10?,11?,12?,13?,14?,16?/m1/s1CC(C)[C@H]1CCC(C)CC1OC1OC(C(O)C(O)C1O)C(O)=O-3.68649936242896333.91105942596735(-)-MentholShow Entry
Menthane (3,8-dihydroxy-p-, 7-carboxylic acid) Not AvailablePHUB0010181018202.12050906C10H18O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableBINZTUGHCIRHLP-UHFFFAOYSA-N3-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid202.254.55e+01 g/l0.37-0.65InChI=1S/C10H18O4/c1-10(2,14)7-4-3-6(9(12)13)5-8(7)11/h6-8,11,14H,3-5H2,1-2H3,(H,12,13)CC(C)(O)C1CCC(CC1O)C(O)=O-2.80418218943236844.540973534949695(-)-MentholShow Entry
Menthane-3,9-diol (p-) Not AvailablePHUB0010191019172.146329884C10H20O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-olRZDAUSHWMAGQJS-UHFFFAOYSA-N2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol172.2689.55e+00 g/l1.60-1.26InChI=1S/C10H20O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h7-12H,3-6H2,1-2H3CC(CO)C1CCC(C)CC1O-2.594478680948113514.81958972042942(-)-MentholShow Entry
Menthane-3,8-diol glucuronide (p-) Not AvailablePHUB0010211021376.4046996C17H28O9Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available376.173335(-)-MentholShow Entry
Perillyl aldehyde metabolite 1 Not AvailablePHUB0010221022152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableGMYHXOPIKMGWOM-UHFFFAOYSA-N[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol152.2371.90e+00 g/l2.50-1.90InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1CC(=C)[C@H]1CCC(CO)=CC1-1.98673624285211416.85657008950134Perillyl aldehydeShow Entry
Perillyl aldehyde metabolite 2 Not AvailablePHUB0010231023154.1357652C10H18ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableGMYHXOPIKMGWOM-UHFFFAOYSA-N[4-(prop-1-en-2-yl)cyclohexyl]methanol154.2536.76e-01 g/l2.88-2.36InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3CC(=C)C1CCC(CO)CC1-1.642734036134746717.643040612403414Perillyl aldehydeShow Entry
Perillyl aldehyde metabolite 4 Not AvailablePHUB0010251025164.083729626C10H12O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCKMXAIVXVKGGFM-UHFFFAOYSA-N4-(propan-2-yl)benzoic acid164.2042.77e-01 g/l2.86-2.77InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)CC(C)C1=CC=C(C=C1)C(O)=O4.234588373675136Perillyl aldehydeShow Entry
Verbenol (trans-) Not AvailablePHUB0010261026152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableWONIGEXYPVIKFS-UHFFFAOYSA-N4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol152.2373.51e+00 g/l2.07-1.64InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3CC1=CC(O)C2CC1C2(C)C-1.22925900868707318.58834245842004Pinene-alphaShow Entry
Myrtenol Not AvailablePHUB0010271027152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableRXBQNMWIQKOSCS-UHFFFAOYSA-N{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol152.2371.67e+00 g/l2.71-1.96InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3CC1(C)C2CC1C(CO)=CC2-1.881330780367782117.097551942460488Pinene-alphaShow Entry
Myrtenic acid Not AvailablePHUB0010281028166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableXPHVDOXZJRTIMV-UHFFFAOYSA-N6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid166.222.08e+00 g/l2.49-1.90InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)CC1(C)C2CC1C(=CC2)C(O)=O4.6498950807843205Pinene-alphaShow Entry
(-)-Epicatechin 3'-O-glucuronide (−)-Epicatechin-3'-glucuronidePHUB0010291029466.111126148C21H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)VBSMBNMUYITMLB-IUODEOHRSA-N3,4,5-trihydroxy-6-{2-hydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid466.3952.89e+00 g/l0.08-2.21InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15?,16?,17?,18-,19?,21?/m1/s1O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C1)C=C(O)C=C2O-3.68682797618003333.0064421603129543(-)-Epicatechin / Cocoa Flavan-3-ols / Green tea Flavan-3-olsShow Entry
(-)-Epicatechin 3'-O-sulfate (−)-Epicatechin-3'-sulfatePHUB0010301030370.035853205C15H14O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)VBSMBNMUYITMLB-IUODEOHRSA-N{2-hydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid370.331.38e+00 g/l0.01-2.43InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OS(O)(=O)=O)=C(O)C=C1-3.2940776371723-2.3311274086873977(-)-Epicatechin / Cocoa Flavan-3-olsShow Entry
(-)-Epicatechin 4'-O-glucuronide (−)-Epicatechin-4'-glucuronidePHUB0010311031466.111126148C21H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)YKRWCINYMPRAIG-IUODEOHRSA-N3,4,6-trihydroxy-5-{2-hydroxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid466.3952.56e+00 g/l0.06-2.26InChI=1S/C21H22O12/c22-8-4-10(23)9-6-12(25)17(32-14(9)5-8)7-1-2-13(11(24)3-7)31-19-16(27)15(26)18(20(28)29)33-21(19)30/h1-5,12,15-19,21-27,30H,6H2,(H,28,29)/t12-,15?,16?,17-,18?,19?,21?/m1/s1O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(OC3C(O)OC(C(O)C3O)C(O)=O)C=C1)C=C(O)C=C2O-3.698826538017693.0447507995959477(-)-EpicatechinShow Entry
(-)-Epicatechin 4'-O-sulfate (−)-Epicatechin-4'-sulfatePHUB0010321032370.035853205C15H14O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)YKRWCINYMPRAIG-IUODEOHRSA-N{2-hydroxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid370.331.28e+00 g/l0.05-2.46InChI=1S/C15H14O9S/c16-8-4-10(17)9-6-12(19)15(23-14(9)5-8)7-1-2-13(11(18)3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(OS(O)(=O)=O)C=C1-3.3024753081836944-2.325795472157522(-)-EpicatechinShow Entry
(-)-Epicatechin 5-O-sulfate (−)-Epicatechin-5-sulfatePHUB0010331033370.035853205C15H14O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)MWSSRHFQMROXGK-IUODEOHRSA-N[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid370.331.47e+00 g/l-0.05-2.40InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O-3.30947498850145-2.297656160170727(-)-EpicatechinShow Entry
(-)-Epicatechin glucuronide (−)-Epicatechin-glucuronidePHUB0010351035466.3989068C21H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)466.11113(-)-Epicatechin / Green tea Flavan-3-ols / Black tea Flavan-3-olsShow Entry
(-)-Epicatechin sulfoglucuronide (−)-Epicatechin-sulfate-glucuronidePHUB0010371037546.4612115C21H22O15SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)546.067947(-)-Epicatechin / Green tea Flavan-3-olsShow Entry
(Epi)catechin 3-O-gallate O-sulfate (Epi)catechin-3-O-gallate-sulfatePHUB0010381038522.4417344C22H18O13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)522.046817(-)-Epicatechin 3-O-gallate / Black tea Flavan-3-olsShow Entry
(Epi)catechin O-glucuronide (Epi)catechin-glucuronidePHUB0010391039466.3989068C21H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)466.11113(-)-Epicatechin / Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Grape Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Almond Flavan-3-ols / Red Wine Flavan-3-ols / (+)-CatechinShow Entry
(Epi)catechin O-sulfate (Epi)catechin-sulfatePHUB0010401040370.335352C15H14O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)370.035857(-)-Epicatechin / Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Apple Flavan-3-ols / Black tea Flavan-3-ols / Almond Flavan-3-ols / Cocoa Flavan-3-ols / Red Wine Flavan-3-ols / (+)-CatechinShow Entry
(Epi)gallocatechin O-glucuronide (Epi)gallocatechin-glucuronidePHUB0010411041482.3982119C21H22O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)482.106045(-)-Epigallocatechin / Green tea Flavan-3-ols / Hazelnut Flavan-3-olsShow Entry
(Epi)gallocatechin O-sulfate (Epi)gallocatechin-sulfatePHUB0010421042386.3346571C15H14O10SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)386.030772(-)-Epigallocatechin / Hazelnut Flavan-3-olsShow Entry
(Epi)gallocatechin-3-O-gallate O-sulfate (Epi)gallocatechin-3-O-gallate-sulfatePHUB0010431043538.4410395C22H18O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)538.041732(-)-Epigallocatechin 3-O-gallate / Black tea Flavan-3-olsShow Entry
1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol Not AvailablePHUB0010441044292.094688235C15H16O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsDZAUWHJDUNRCTF-UHFFFAOYSA-N2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,3,5-triol292.2873.28e-01 g/l0.83-2.95InChI=1S/C15H16O6/c16-9(3-8-1-2-12(18)15(21)4-8)5-11-13(19)6-10(17)7-14(11)20/h1-2,4,6-7,9,16-21H,3,5H2OC(CC1=CC(O)=C(O)C=C1)CC1=C(O)C=C(O)C=C1O-2.8167160232477029.081731763458784(-)-Epicatechin / Procyanidin dimer B2Show Entry
1-(Hydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol Not AvailablePHUB0010451045276.2896941C15H16O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids276.099775(-)-Epicatechin / Procyanidin dimer B2Show Entry
3-(3',4'-Dihydroxyphenyl)propionic acid Not AvailablePHUB0010461046182.057908802C9H10O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsDZAUWHJDUNRCTF-UHFFFAOYSA-N3-(3,4-dihydroxyphenyl)propanoic acid182.1752.62e+00 g/l1.04-1.84InChI=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=C1-6.2890866582604113.8379150142223004(-)-Epicatechin / Procyanidin dimer B2 / Caffeic acidShow Entry
3-(3'-Hydroxyphenyl)propionic acid 3-(3'-Hydroxyphenyl)propanoic acidPHUB0010471047166.062994182C9H10O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3-Hydroxyphenyl)propanoic acid; 3-(3-hydroxyphenyl)propionic acid; 3-hydroxy-dihydrocinnamic acid; 3-hydroxyphenylpropionic acid; 3'-Hydroxy-dihydrocinnamic acid; m-Hydroxy-dihydrocinnamic acidQVWAEZJXDYOKEH-UHFFFAOYSA-N621-54-53-(3-hydroxyphenyl)propanoic acid166.1762.80e+00 g/l1.14-1.77InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)OC(=O)CCC1=CC(O)=CC=C1-5.9640604075873424.214566239011227(-)-Epicatechin / Procyanidin dimer A2 / Procyanidin dimer B2 / Hesperetin / Caffeic acid / Caftaric acid / 5-O-Caffeoylquinic acid / Dihydrocaffeic acid / Ferulic acid / Rosmarinic acid / Orange flavanones / Cocoa Flavan-3-ols / Coffee Chlorogenic acidsShow Entry
3'-Hydroxyphenylacetic acid 3'-Hydroxyphenylacetic acidPHUB0010481048152.047344118C8H8O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids(3-Hydroxyphenyl)acetic acid; 3-Hydroxyphenylacetic acid; 3-hydroxyphenylethanoic acidFVMDYYGIDFPZAX-UHFFFAOYSA-N621-37-42-(3-hydroxyphenyl)acetic acid152.1496.98e+00 g/l0.93-1.34InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)OC(=O)CC1=CC(O)=CC=C1-5.9656841958566053.9988857987295043(-)-Epicatechin / Procyanidin dimer A2 / Procyanidin dimer B2 / Orange flavanones / Rutin / Quercetin / Caffeic acid / Cocoa Flavan-3-ols / Black tea Flavan-3-olsShow Entry
3'-O-Methyl-(-)-epicatechin 4'-O-sulfate 3′-Methoxy-(−)-epicatechin-4′-sulfatePHUB0010491049384.051503269C16H16O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)QGMVQGQNIUVPMC-MLGOLLRUSA-N{2-methoxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid384.369.40e-01 g/l0.09-2.61InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-13(15)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1-3.302717783807791-2.236812013049832(-)-EpicatechinShow Entry
3'-O-Methyl-(-)-epicatechin 5-O-sulfate 3'-Methoxy-(−)-epicatechin-5-sulfatePHUB0010501050384.051503269C16H16O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)ZFUHNDPCTCXKQO-MLGOLLRUSA-N[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid384.361.03e+00 g/l0.06-2.57InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-11(15)18)16-12(19)7-10-13(24-16)5-9(17)6-14(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(OC)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O-3.3097578068921245-2.2998193150240245(-)-Epicatechin / Cocoa Flavan-3-olsShow Entry
3'-O-Methyl-(-)-epicatechin 7-O-sulfate 3′-Methoxy-(−)-epicatechin-7-sulfatePHUB0010511051384.051503269C16H16O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)RIKCESGMRQZLKQ-CZUORRHYSA-N[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid384.369.11e-01 g/l0.11-2.63InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(6-14(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1[H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(OC)=C(O)C=C1-3.3041089718632795-2.3010045951565887(-)-Epicatechin / Cocoa Flavan-3-olsShow Entry
3'-O-Methyl-(-)-epicatechin glucuronide Not AvailablePHUB0010521052480.4258956C22H24O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)480.12678(-)-EpicatechinShow Entry
3'-O-Methyl(epi)catechin O-sulfate Not AvailablePHUB0010531053384.3623408C16H16O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)384.051507(-)-EpicatechinShow Entry
4'-O-Methyl-(-)-epicatechin 5-O-sulfate 4′-Methoxy-(−)-epicatechin-5-sulfatePHUB0010541054384.051503269C16H16O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)JSNCQMRECHVQQQ-MLGOLLRUSA-N[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid384.361.08e+00 g/l0.06-2.55InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O-3.30996982636746-2.2999790070462462(-)-EpicatechinShow Entry
4'-O-Methyl-(-)-epicatechin 7-O-sulfate 4'-Methoxy-(−)-epicatechin-7-sulfatePHUB0010551055384.051503269C16H16O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)NCEYJABYRYYGNC-CZUORRHYSA-N[(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid384.369.43e-01 g/l0.11-2.61InChI=1S/C16H16O9S/c1-23-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(6-15(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1[H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1-3.3043203928056752-2.3011641631974435(-)-EpicatechinShow Entry
4'-O-Methyl-(-)-epicatechin glucuronide 4'-Methoxy-(−)-epicatechin-glucuronidePHUB0010561056480.4258956C22H24O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)480.12678(-)-EpicatechinShow Entry
4'-O-methyl(epi)catechin O-sulfate Not AvailablePHUB0010571057384.3623408C16H16O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)384.051507(-)-EpicatechinShow Entry
4'-O-methyl(epi)gallocatechin O-glucuronide 4'-Methoxy-(epi)gallocatechin-glucuronidePHUB0010581058496.4252007C22H24O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)496.121695(-)-Epigallocatechin / Green tea Flavan-3-olsShow Entry
4'-O-Methyl(epi)gallocatechin O-sulfate Not AvailablePHUB0010591059400.3616459C16H16O10SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)400.046422(-)-EpigallocatechinShow Entry
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone 5-(3',4'-dihydroxyphenyl)-γ-valerolactonePHUB0010601060208.073558866C11H12O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids[M6]; 5-(3,4-dihydroxyphenyl)-gamma-valerolactone; 5-(3,4-dihydroxyphenyl)-γ-valerolactone; 5-(dihydroxyphenyl)-valerolactone; 5-(dihydroxyphenyl)-γ-valerolactone; δ-(3,4-dihydroxyphenyl)-γ-valerolactoneKTDWBJGUMIZRHU-UHFFFAOYSA-N21618-92-85-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one208.2131.38e+00 g/l1.47-2.18InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2OC1=C(O)C=C(CC2CCC(=O)O2)C=C1-6.2891472648054639.284113130939318(-)-Epicatechin / Procyanidin dimer B2 / (+)-Catechin / Cocoa Flavan-3-ols / Red Grape pomace Flavan-3-ols / Green tea Flavan-3-ols / Cranberry Flavan-3-ols / Apple Flavan-3-ols / Red Wine Flavan-3-olsShow Entry
5-(3',4'-dihydroxyphenyl)valeric acid Not AvailablePHUB0010611061210.089208931C11H14O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsKTDWBJGUMIZRHU-UHFFFAOYSA-N5-(3,4-dihydroxyphenyl)pentanoic acid210.2296.79e-01 g/l1.87-2.49InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)OC(=O)CCCCC1=CC(O)=C(O)C=C1-6.2491382647407454.05045006519918(-)-Epicatechin / Procyanidin dimer B2 / (+)-CatechinShow Entry
5-(3'-hydroxyphenyl)valeric acid Not AvailablePHUB0010631063194.094294311C11H14O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsCMLIEOOXQFWANJ-UHFFFAOYSA-N5-(3-hydroxyphenyl)pentanoic acid194.234.50e-01 g/l1.97-2.64InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14)OC(=O)CCCCC1=CC=CC(O)=C1-5.478422262547254.484398036989744(-)-Epicatechin / Procyanidin dimer B2Show Entry
Methyl-(-)-epicatechin sulfate Methoxy-(−)-epicatechin-sulfatePHUB0010641064384.3623408C16H16O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)384.051507(-)-Epicatechin / Green tea Flavan-3-olsShow Entry
Methyl-(-)-epicatechin sulfoglucuronide Not AvailablePHUB0010651065560.4882003C22H24O15SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)560.083597(-)-EpicatechinShow Entry
O-Methyl(epi)catechin-3-O-gallate O-sulfate Methoxy-(epi)catechin-3-O-gallate-sulfatePHUB0010661066536.4687232C23H20O13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)536.062467(-)-Epicatechin 3-O-gallate / Black tea Flavan-3-olsShow Entry
O-Methyl(epi)gallocatechin-3-O-gallate O-sulfate Methoxy-(epi)gallocatechin-3-O-gallate-sulfatePHUB0010671067552.4680283C23H20O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)552.057382(-)-Epigallocatechin 3-O-gallate / Black tea Flavan-3-olsShow Entry
Phenylacetic acid Phenylacetic acidPHUB0010681068136.052429498C8H8O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids2-Phenylacetic acid; 2-Phenylethanoate; phenylethanoic acidWLJVXDMOQOGPHL-UHFFFAOYSA-N103-82-22-phenylacetic acid136.153.61e+00 g/l1.72-1.58InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)OC(=O)CC1=CC=CC=C14.546943579612796(-)-Epicatechin / Procyanidin dimer A2 / Procyanidin dimer B2 / Caffeic acid / Orange flavanones / Black tea Flavan-3-olsShow Entry
3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid (R/S)-3-hydroxy-3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid PHUB0010691069212.068473486C10H12O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3-hydroxy-4-methoxyphenyl)-3-hydroxypropanoic acid; 3-(3-hydroxy-4-methoxyphenyl)-3-hydroxypropionic acid; 3-(3-hydroxy-4-methoxyphenyl)hydracrylic acid; 3-(3'-hydroxy-4'-methoxyphenyl)-3-hydroxypropanoic acid; 3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid; 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionic acid; 3-hydroxy-3-(3'-hydroxy-4'-methoxyphenyl)propanoic acidXMIIGOLPHOKFCH-UHFFFAOYSA-N28030-22-03-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid212.2013.51e+00 g/l0.95-1.78InChI=1S/C10H12O5/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,11-12H,5H2,1H3,(H,13,14)COC1=C(O)C=C(C=C1)C(O)CC(O)=O-3.158998343605213.740561928358517Hesperidin / Orange flavanonesShow Entry
Dihydrocaffeic acid glucuronide Not AvailablePHUB0010761076358.3021714C15H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3',4'-Dihydroxyhydrocinnamic acid glucuronide358.09Eriocitrin / EriodictyolShow Entry
3-Phenylpropionic acid 3-Phenylpropanoic acidPHUB0010781078150.068079562C9H10O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(phenyl)propanoic acid; 3-(Phenyl)propionic acid; 3-Phenylpropionate; Benzenepropanoic acid; Dihydrocinnamic acidXMIIGOLPHOKFCH-UHFFFAOYSA-N501-52-03-phenylpropanoic acid150.1771.70e+00 g/l1.84-1.95InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)OC(=O)CCC1=CC=CC=C14.72892532891747Procyanidin dimer A2 / Naringenin / Naringin / Coumaric acid (p-) / Ferulic acid / Caffeic acid / Orange flavanonesShow Entry
Eriodictyol-7-glucuronide Not AvailablePHUB0010811081464.095476084C21H20O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)JONBDLJSECMWGO-QSIVJBIXSA-N6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid464.3791.90e+00 g/l1.11-2.39InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)OC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O-3.68682677806337142.731713856325965Eriocitrin / EriodictyolShow Entry
Eriodictyol-glucuronide Not AvailablePHUB0010831083464.3829549C21H20O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)464.09548Eriodictyol-6-C-glucoside / Eriodictyol-8-C-glucoside / Orange flavanones / Bergamote flavanonesShow Entry
Eriodictyol sulfate Not AvailablePHUB0010851085368.3194001C15H12O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)368.020207Eriodictyol-6-C-glucoside / Eriodictyol-8-C-glucoside / Orange flavanones / Naringin / Bergamote flavanones / Eriodictyol-C-glucosideShow Entry
Hesperetin-3',7-diglucuronide Not AvailablePHUB0010901090654.143214126C28H30O18Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)PJAUEKWZQWLQSU-UHFFFAOYSA-N654.53InChI=1S/C28H30O18/c1-41-12-3-2-8(4-14(12)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)COC1=CC(=CC=C1OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2OHesperetin / Hesperidin / Orange flavanonesShow Entry
Hesperetin-3'-glucuronide Not AvailablePHUB0010921092478.111126148C22H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)AXWNOFHBYPBYNO-UHFFFAOYSA-N6-[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid478.4061.79e+00 g/l0.72-2.43InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1-3.6868279769623553.0853684829126453Hesperetin / Hesperidin / Orange flavanones / Bergamote flavanonesShow Entry
Hesperetin-3'-sulfate Not AvailablePHUB0010941094382.035853205C16H14O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)VSMANZCTYUGTIM-UHFFFAOYSA-N[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl]oxidanesulfonic acid382.346.32e-01 g/l0.41-2.78InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-14(12)25-26(20,21)22)13-7-11(19)16-10(18)5-9(17)6-15(16)24-13/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O-4.634381837775399-2.415722977042617Hesperetin / Hesperidin / Orange flavanonesShow Entry
Hesperetin 5,7-diglucuronide Not AvailablePHUB0010961096654.143214126C28H30O18Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)NEAWXAXVQDDFJL-NRUUXJFASA-N654.53InChI=1S/C28H30O18/c1-41-12-3-2-8(4-10(12)29)13-7-11(30)16-14(43-13)5-9(42-27-21(35)17(31)19(33)23(45-27)25(37)38)6-15(16)44-28-22(36)18(32)20(34)24(46-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)COC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2OC1OC(C(O)C(O)C1O)C(O)=OHesperetin / Hesperidin / Orange flavanonesShow Entry
Hesperetin-7-glucuronide Not AvailablePHUB0010981098478.111126148C22H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)SXTWBGCAZOJCQN-UHFFFAOYSA-N478.406InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)C=C2O1Hesperetin / Hesperidin / Orange flavanones / Bergamote flavanonesShow Entry
Hesperetin glucuronide Not AvailablePHUB0011001100478.4099437C22H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)478.11113Eriocitrin / Eriodictyol / Orange flavanones / HesperidinShow Entry
Hesperetin sulfoglucuronide Not AvailablePHUB0011021102558.4722484C22H22O15SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)558.067947Hesperetin / Hesperidin / Orange flavanones / Bergamote flavanonesShow Entry
Hesperetin-5-sulfate Not AvailablePHUB0011041104382.035853205C16H14O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)QRULBSSBAHHSES-UHFFFAOYSA-N382.34InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-10(12)18)13-7-11(19)16-14(24-13)5-9(17)6-15(16)25-26(20,21)22/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)COC1=CC=C(C=C1O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O)C=C2O1Hesperidin / Orange flavanones / Bergamote flavanonesShow Entry
Homoeriodictyol Not AvailablePHUB0011051105302.079038171C16H14O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)FTODBIPDTXRIGS-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one302.2821.33e-01 g/l2.53-3.36InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1-4.6200387602704147.862897885955693Eriocitrin / Eriodictyol / Hesperetin / Orange flavanonesShow Entry
Homoeriodictyol-4'-glucuronide Not AvailablePHUB0011081108478.111126148C22H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)GLLUZJVOSGFTFH-UHFFFAOYSA-N478.406InChI=1S/C22H22O12/c1-31-14-4-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)2-3-12(14)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2OHesperetinShow Entry
Homoeriodictyol-7-glucuronide Not AvailablePHUB0011091109478.111126148C22H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)DWRWUJOWQSLIKP-UHFFFAOYSA-N3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid478.4061.78e+00 g/l0.89-2.43InChI=1S/C22H22O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O-3.68682677806337142.7317139708099503HesperetinShow Entry
Homoeriodictyol glucuronide Not AvailablePHUB0011101110478.4099437C22H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)478.11113Eriocitrin / EriodictyolShow Entry
Homoeriodictyol-sulfate Not AvailablePHUB0011121112382.3463889C16H14O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)382.035857HesperetinShow Entry
Naringenin-4'-glucuronide Not AvailablePHUB0011131113448.100561464C21H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)DFIUUCDSSKATFP-UHFFFAOYSA-N6-[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid448.381.48e+00 g/l0.73-2.48InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)OC1C(O)C(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O-3.6868267613771293.213625752960232Naringenin / Prunin / Naringin / Narirutin / Orange flavanones / Hesperidin / Bergamote flavanonesShow Entry
Naringenin-7-glucuronide Not AvailablePHUB0011171117448.100561464C21H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)BDCRTIDKZGEVEN-UHFFFAOYSA-N3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid448.381.69e+00 g/l0.65-2.42InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)OC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)OC(C1O)C(O)=O-3.68682677806337142.7317143739005494Naringenin / Prunin / Naringin / Narirutin / Orange flavanones / Hesperidin / Bergamote flavanonesShow Entry
Naringenin-diglucuronide Not AvailablePHUB0011211121624.5095093C27H28O17Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)624.132655Naringenin / Narirutin / Orange flavanones / NaringinShow Entry
Naringenin-sulfate Not AvailablePHUB0011231123352.320095C15H12O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)352.025292Naringenin / Orange flavanones / Bergamote flavanonesShow Entry
Naringenin-sulfoglucuronide Not AvailablePHUB0011241124528.4459545C21H20O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)528.057382Naringenin / Orange flavanones / NaringinShow Entry
Phloroglucinol 1,3,5-trihydroxybenzenePHUB0011261126126.031694053C6H6O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids1,3,5-benzoltriol; 1,3,5-trihydroxybenzene; 1,3,5-trihydroxyphenol; benzene-1,3,5-triolQCDYQQDYXPDABM-UHFFFAOYSA-N108-73-6benzene-1,3,5-triol126.1113.58e+01 g/l0.25-0.55InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9HOC1=CC(O)=CC(O)=C1-5.3703087719022019.126324331505472Eriodictyol / Hesperetin / Naringenin / Quercetin / Black tea Flavan-3-olsShow Entry
2,4,6-Trihydroxybenzoic acid 2,4,6-Trihydroxybenzoic acidPHUB0011291129170.021523293C7H6O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsIBHWREHFNDMRPR-UHFFFAOYSA-N2,4,6-trihydroxybenzoic acid170.125.97e+00 g/l1.12-1.46InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)OC(=O)C1=C(O)C=C(O)C=C1O-5.4661216189503581.9549562512491658QuercetinShow Entry
2-Methoxyphenylacetic acid Not AvailablePHUB0011301130166.062994182C9H10O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsIVEWTCACRDEAOB-UHFFFAOYSA-N2-(2-methoxyphenyl)acetic acid166.1762.24e+00 g/l1.67-1.87InChI=1S/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)COC1=CC=CC=C1CC(O)=O-4.8365477435028214.11800146198128QuercetinShow Entry
4-Ethylbenzoic acid 4-Ethylbenzoic acidPHUB0011321132150.068079562C9H10O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsZQVKTHRQIXSMGY-UHFFFAOYSA-N4-ethylbenzoic acid150.1777.32e-01 g/l2.77-2.31InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)CCC1=CC=C(C=C1)C(O)=O4.249424669368699QuercetinShow Entry
Isorhamnetin 7-O-glucuronide Not AvailablePHUB0011381138492.090390704C22H20O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)3'-O-Methylquercetin 7-O-glucuronideBFNMTBBQGPCZCH-UHFFFAOYSA-N6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid492.3891.41e+00 g/l1.05-2.54InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)23)19-16(27)14(25)13-10(24)5-8(6-12(13)34-19)33-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1-3.68682677806857262.7202195866689247QuercetinShow Entry
Quercetin 3'-O-glucuronide Not AvailablePHUB0011411141478.07474064C21H18O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)LBJLXDMWOKJIPQ-JENRNSKYSA-N328006-77-5(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid478.3621.85e+00 g/l1.03-2.41InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O-3.7319986699709742.9417101101561176Quercetin / Quercetin 3,4'-O-diglucoside / Quercetin 4'-O-glucoside / Onion flavonolsShow Entry
Quercetin 4'-O-glucuronide Not AvailablePHUB0011431143478.07474064C21H18O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)OUQZCILJSVDJFB-UHFFFAOYSA-N201463-36-73,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid478.3621.63e+00 g/l1.05-2.47InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)OC1C(O)C(OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O-3.7319986699562912.9724194471097167QuercetinShow Entry
Quercetin 7-O-glucuronide Not AvailablePHUB0011441144478.07474064C21H18O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)JXWGCVLNCGCZRU-JENRNSKYSA-N38934-20-2(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid478.3621.71e+00 g/l1.04-2.45InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C=C3)=C2)O[C@@H]([C@H]1O)C(O)=O-3.73199864980433962.720219149452481QuercetinShow Entry
Quercetin glucuronide Not AvailablePHUB0011451145478.3663081C21H18O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)478.074745Quercetin / Onion flavonolsShow Entry
Tamarixetin Not AvailablePHUB0011461146318.073952791C16H14O7Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)4'-O-Methyl quercetinKQNGHARGJDXHKF-UHFFFAOYSA-N3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one318.2817.47e-01 g/l1.32-2.63InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O-4.0410722634056527.753962358114247Quercetin 4'-O-glucoside / QuercetinShow Entry
5,5'-Dicaffeic acid Not AvailablePHUB0011471147358.068867411C18H14O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCaffeic acid-5-5-caffeic acidGOQXOMYMZHGINX-ZPUQHVIOSA-N(2E)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',3',5,6-tetrahydroxy-[1,1'-biphenyl]-3-yl}prop-2-enoic acid358.3023.24e-02 g/l2.89-4.04InChI=1S/C18H14O8/c19-13-7-9(1-3-15(21)22)5-11(17(13)25)12-6-10(2-4-16(23)24)8-14(20)18(12)26/h1-8,19-20,25-26H,(H,21,22)(H,23,24)/b3-1+,4-2+OC(=O)\C=C\C1=CC(=C(O)C(O)=C1)C1=C(O)C(O)=CC(\C=C\C(O)=O)=C1-6.3235456539636583.0406252271266325,5'-Diferulic acidShow Entry
5,5'-Dihydroferulic acid Not AvailablePHUB0011481148390.131467668C20H22O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsDihydroferulic acid-5-5-dihydroferulic acidJRBMIJHXCZHZNJ-UHFFFAOYSA-N3-[5'-(2-carboxyethyl)-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]propanoic acid390.3881.87e-02 g/l2.30-4.32InChI=1S/C20H22O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h7-10,25-26H,3-6H2,1-2H3,(H,21,22)(H,23,24)COC1=CC(CCC(O)=O)=CC(=C1O)C1=C(O)C(OC)=CC(CCC(O)=O)=C1-4.5949693082039063.4387734862133865,5'-Diferulic acidShow Entry
Caffeic acid-5-5-dihydrocaffeic acid Not AvailablePHUB0011491149360.084517475C18H16O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsWTXOKXDJISAJCN-HNQUOIGGSA-N(2E)-3-[5'-(2-carboxyethyl)-2',3',5,6-tetrahydroxy-[1,1'-biphenyl]-3-yl]prop-2-enoic acid360.3185.15e-02 g/l2.49-3.85InChI=1S/C18H16O8/c19-13-7-9(1-3-15(21)22)5-11(17(13)25)12-6-10(2-4-16(23)24)8-14(20)18(12)26/h1,3,5-8,19-20,25-26H,2,4H2,(H,21,22)(H,23,24)/b3-1+OC(=O)CCC1=CC(=C(O)C(O)=C1)C1=C(O)C(O)=CC(\C=C\C(O)=O)=C1-6.3145200857742713.1733614871631525,5'-Diferulic acidShow Entry
Ferulic acid-5-5-caffeic acid Not AvailablePHUB0011501150372.084517475C19H16O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsSSKZFABYAGMNNQ-ZUVMSYQZSA-N(2E)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',5,6-trihydroxy-3'-methoxy-[1,1'-biphenyl]-3-yl}prop-2-enoic acid372.3291.59e-02 g/l3.04-4.37InChI=1S/C19H16O8/c1-27-15-9-11(3-5-17(23)24)7-13(19(15)26)12-6-10(2-4-16(21)22)8-14(20)18(12)25/h2-9,20,25-26H,1H3,(H,21,22)(H,23,24)/b4-2+,5-3+COC1=CC(\C=C\C(O)=O)=CC(=C1O)C1=C(O)C(O)=CC(\C=C\C(O)=O)=C1-4.8978277818257813.07471623857946735,5'-Diferulic acidShow Entry
Ferulic acid-5-5-dihydroferulic acid Not AvailablePHUB0011511151388.115817604C20H20O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsDUNGASGYXTWIDO-HWKANZROSA-N(2E)-3-[5'-(2-carboxyethyl)-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-enoic acid388.3721.80e-02 g/l2.72-4.33InChI=1S/C20H20O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3,5,7-10,25-26H,4,6H2,1-2H3,(H,21,22)(H,23,24)/b5-3+COC1=CC(CCC(O)=O)=CC(=C1O)C1=C(O)C(OC)=CC(\C=C\C(O)=O)=C1-4.5958825544094093.24504056512161175,5'-Diferulic acidShow Entry
3-(4'-Hydroxy-3'-methoxyphenyl)pyruvic acid Not AvailablePHUB0011531153210.052823422C10H10O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolites3-methoxy-4-hydroxyphenylpyruvic acid; 4-hydroxy-3-methoxyphenylpyruvic acid; vanilpyruvic acidYGQHQTMRZPHIBB-UHFFFAOYSA-N1081-71-63-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid210.1851.30e+00 g/l1.36-2.21InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)COC1=C(O)C=CC(CC(=O)C(O)=O)=C1-4.8922888966438122.7287034070532514Show Entry
3-Hydroxyhippuric acid 3’-Hydroxyhippuric acidPHUB0011611161195.053157774C9H9NO4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids2-(3-hydroxybenzamido)acetic acid; 3'-Hydroxyhippuric acid; N-(3-hydroxybenzoyl)glycineXDOFWFNMYJRHEW-UHFFFAOYSA-N1637-75-82-[(3-hydroxyphenyl)formamido]acetic acid195.1742.91e+00 g/l0.52-1.83InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)OC(=O)CNC(=O)C1=CC=CC(O)=C1-1.41472031411993583.2466748656262534Caffeic acid / 5-O-Caffeoylquinic acid / Coumaric acid (m-) / (-)-Epicatechin / Orange flavanones / Rutin / Quercetin / Cocoa Flavan-3-ols / Black tea Flavan-3-olsShow Entry
Caffeic acid sulfoglucuronide Not AvailablePHUB0011651165436.3485242C15H16O13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids436.031167Caffeic acidShow Entry
Dihydroferulic acid 3-(4'-hydroxy-3'-methoxyphenyl)propanoic acidPHUB0011681168196.073558866C10H12O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3'-Methoxy-4'-hydroxyphenyl)propionic acid; 3-(4-Hydroxy-3-methoxyphenyl)dihydrocinnamic acid; 3-(4-Hydroxy-3-methoxyphenyl)propanoic acid; 3-(4-hydroxy-3-methoxyphenyl)propionic acid; 3-(4'-hydroxy-3'-methoxyphenyl)propionic acid; hydroferulic acidBOLQJTPHPSDZHR-UHFFFAOYSA-N1135-23-53-(4-hydroxy-3-methoxyphenyl)propanoic acid196.2021.30e+00 g/l1.03-2.18InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)COC1=CC(CCC(O)=O)=CC=C1O-4.8921218582057173.9524008986487043Caffeic acid / Dihydrocaffeic acid / Ferulic acid / Orange flavanones / Cocoa Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Coffee hydroxycinnamatesShow Entry
Ferulic acid-4'-O-glucuronide 3’-methoxycinnamic acid-4’-glucuronidePHUB0011701170370.08999678C16H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-methoxycinnamic acid-4-glucuronide; Ferulic acid-4-glucuronide; Ferulic acid-4'-glucuronide; trans-Ferulic acid glucuronideTWSIWBHKRJLZCF-XZYOHINHSA-N86321-24-6(2R,3R,4S,5S,6R)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid370.313.81e+00 g/l-0.23-1.99InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12+,13-,14+,16-/m0/s1[H]\C(=C(\[H])C1=CC(OC)=C(O[C@H]2O[C@H]([C@H](O)[C@H](O)[C@@H]2O)C(O)=O)C=C1)C(O)=O-3.68682797606383652.9466244035891003Caffeic acid / Ferulic acid / Orange flavanones / Hazelnut Flavan-3-ols / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Red Raspberries Anthocyanins / Rosemary tea (poly)phenols / Tomato (Poly)phenols / Cranberry (Poly)phenols / Blueberry (Poly)phenols / Olive oil (Poly)phenols / Red grape pomace (Poly)phenols / Globe artichoke (Poly)phenols / Orange (Poly)phenols / Oat (Poly)phenolsShow Entry
Ferulic acid-4'-sulfate 3’-Methoxycinnamic acid-4’-sulfatePHUB0011711171274.014723836C10H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-methoxycinnamic acid-4-sulfate; ferulic acid-4-sulfate; ferulic acid-4'-sulfate; trans-Ferulic acid sulfatePZPATWACAAOHTJ-HWKANZROSA-N86321-29-1(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid274.244.25e-01 g/l-0.32-2.81InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(O)=O)=C1-4.920485309517196-2.247037321131993Caffeic acid / Dihydrocaffeic acid / Ferulic acid / Rosmarinic acid / Orange flavanones / Hazelnut Flavan-3-ols / Black tea Flavan-3-ols / Cranberry (Poly)phenols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Grape (Poly)phenols / Red Raspberries Anthocyanins / Orange (Poly)phenols / Rosemary tea (poly)phenols / Tomato (Poly)phenols / Olive oil (Poly)phenols / Globe artichoke (Poly)phenols / Red grape pomace (Poly)phenols / Coffee hydroxycinnamatesShow Entry
Ferulic acid sulfoglucuronide Not AvailablePHUB0011721172450.375513C16H18O13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids450.046817Caffeic acid / Ferulic acidShow Entry
Feruloylglycine 3'-methoxy-4'-hydroxycinnamoyl-glycinePHUB0011731173251.079372523C12H13NO5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3ʹ-Methoxycinnamic acid-4ʹ-glycine; N-(3-methoxycoumaroyl)-glycineCLGNQAIRBLDHIN-HWKANZROSA-N877862-83-42-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]acetic acid251.2384.27e-01 g/l1.59-2.77InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+COC1=CC(\C=C\C(=O)NCC(O)=O)=CC=C1O-0.71054318131301253.314194528574587Caffeic acid / Ferulic acid / Orange flavanones / Coffee Chlorogenic acids / Orange (Poly)phenols / Red grape pomace (Poly)phenols / Rosemary tea (poly)phenols / Yerba mate Chlorogenic acids / Grape (Poly)phenols / Oat (Poly)phenolsShow Entry
Hippuric acid Hippuric acidPHUB0011741174179.058243154C9H9NO3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsHippurate; N-benzoylglycineQIAFMBKCNZACKA-UHFFFAOYSA-N495-69-22-(phenylformamido)acetic acid179.1751.18e+00 g/l0.23-2.18InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)OC(=O)CNC(=O)C1=CC=CC=C1-1.30834173985696863.5912387558835803Cyanidin 3-O-glucoside / Caffeic acid / 5-O-Caffeoylquinic acid / Coumaric acid (p-) / Ferulic acid / Quinic acid / (-)-Epicatechin / Orange flavanones / Green tea Flavan-3-ols / Chocolate flavan-3-ols / Black tea Flavan-3-ols / Coffee Chlorogenic acidsShow Entry
α-hydroxyhippuric acid (R/S)-2-hydroxyhippuric acidPHUB0011761176195.053157774C9H9NO4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids2-(benzoylamino)-2-hydroxyacetic acid; 2-hydroxy-2-(phenylformamido)acetic acid; α-hydroxybenzoylglycineGCWCVCCEIQXUQU-UHFFFAOYSA-N16555-77-42-hydroxy-2-(phenylformamido)acetic acid195.1746.98e+00 g/l0.02-1.45InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)OC(NC(=O)C1=CC=CC=C1)C(O)=O-2.3529552412061252.973411864866809Caffeic acidShow Entry
4-Hydroxyphenylpropionic acid 3-(4'-Hydroxyphenyl)propanoic acidPHUB0011771177166.062994182C9H10O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(4-Hydroxyphenyl)propanoic acid; 3-(4-Hydroxyphenyl)propionic acid; Desaminotyrosine; Dihydrocoumaric acid; Hydroxyphenylpropionate; Phloretic acidNMHMNPHRMNGLLB-UHFFFAOYSA-N501-97-33-(4-hydroxyphenyl)propanoic acid166.1762.71e+00 g/l1.15-1.79InChI=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=C1-5.9582979917993544.214213970870649Caffeic acid / Orange flavanones / Coffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
Vanilloyl-glycine 4'-hydroxy-3'-methoxyhippuric acidPHUB0011801180225.063722458C10H11NO5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3-methoxy-4-hydroxybenzoyl-glycine; 3'-hydroxy-4'-methoxyhippuric acid; 4'-hydroxy-3'-methoxybenzoyl-glycine; VanilloylglycineLOODYTDRRBLQNH-UHFFFAOYSA-N1212-04-02-{[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetic acid225.27.73e-01 g/l0.74-2.46InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)COC1=C(O)C=CC(=C1)C(O)=NCC(O)=O1.37113069281181973.2185434702614533Caffeic acid / Ferulic acid / Coffee Chlorogenic acidsShow Entry
Coumaric acid-3'-glucuronide cinnamic acid- 3'-glucuronidePHUB0011941194340.079432095C15H16O9Not AvailableNot AvailableNot AvailablePolyphenolsPhenolic acidsHydroxycinnamic acidsCoumaric acid glucuronide (m-)XPCHMFOWDFTFNV-YUVZFBOJSA-N340.2845.92e+00 g/l-0.22-1.76InChI=1S/C15H16O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b5-4+/t10-,11+,12-,13+,15-/m1/s1O[C@H]1[C@H](OC2=CC(\C=C\C(O)=O)=CC=C2)O[C@@H]([C@@H](O)[C@H]1O)C(O)=OCoumaric acid (m-) / Orange flavanones / Coffee Chlorogenic acidsShow Entry
Coumaric acid-4'-O-glucuronide Cinnamic acid-4'-glucuronidePHUB0011981198340.079432095C15H16O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidscinnamic acid-4-glucuronide; cinnamic acid-4-O-glucuronide; trans-Coumaric acid glucuronideSOKJXEKPKWKYKR-LZJCFMAWSA-N(2S,3S,4R,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid340.2844.66e+00 g/l-0.20-1.86InChI=1S/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-3+/t10-,11+,12-,13+,15-/m1/s1O[C@H]1[C@H](OC2=CC=C(\C=C\C(O)=O)C=C2)O[C@@H]([C@@H](O)[C@H]1O)C(O)=O-3.68682676138331943.068216278643664Coumaric acid (p-) / Orange flavanones / Coffee Chlorogenic acids / Tomato (Poly)phenols / Cranberry (Poly)phenolsShow Entry
Coumaric acid-4'-sulfate Cinnamic acid-4′-sulfatePHUB0011991199244.004159152C9H8O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoumaric acid sulfate (p-)OYDCCWNLILCHDJ-ZZXKWVIFSA-N(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid244.224.33e-01 g/l-0.45-2.75InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1-2.207843112633197Coumaric acid (p-) / Orange flavanones / Coffee Chlorogenic acids / Globe artichoke (Poly)phenols / Olive oil (Poly)phenols / Tomato (Poly)phenols / Grape (Poly)phenolsShow Entry
Coumaric acid sulfoglucuronide (p-) Not AvailablePHUB0012001200420.3492191C15H16O12SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids420.036252Coumaric acid (p-)Show Entry
Dihydrocaffeic acid-3'-O-glucuronide 3-(4'-hydroxyphenyl)propanoic acid-3'-glucuronidePHUB0012041204358.08999678C15H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(4-hydroxyphenyl)propanoic acid-3-glucuronide; 3-(4-hydroxyphenyl)propionic acid-3-glucuronide; 3-(4'-Hydroxyphenyl)propionic acid-3'-O-glucuronide; dihydrocaffeic acid-3-glucuronideAELQNMHOLDHBFA-VVSAWPALSA-N1187945-71-6(2R,3R,4R,5S,6R)-6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid358.2998.41e+00 g/l-0.09-1.63InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m1/s1O[C@H]1[C@H](O)[C@@H](OC2=C(O)C=CC(CCC(O)=O)=C2)O[C@H]([C@@H]1O)C(O)=O-3.68682797615173333.0131597965048678Dihydrocaffeic acid / Caffeic acid / Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Coffee hydroxycinnamatesShow Entry
Dihydrocaffeic acid-4'-O-glucuronide 3-(3'-hydroxyphenyl)propanoic acid-4'-glucuronidePHUB0012051205358.08999678C15H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3-hydroxyphenyl)propanoic acid-4-glucuronide; 3-(3-hydroxyphenyl)propionic acid-4-glucuronide; dihydrocaffeic acid-4-glucuronideDUTJMLCURMYWCW-HXMBFPRCSA-N(2S,3S,4S,5R)-6-[4-(2-carboxyethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid358.2997.58e+00 g/l-0.05-1.67InChI=1S/C15H18O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15?/m0/s1O[C@@H]1[C@@H](O)C(OC2=C(O)C=C(CCC(O)=O)C=C2)O[C@@H]([C@H]1O)C(O)=O-3.6868279752750152.9585986983937547Dihydrocaffeic acid / Orange flavanonesShow Entry
Dihydrocaffeic acid-4'-sulfate 3-(3'-hydroxyphenyl)propanoic acid-4'-sulfatePHUB0012061206262.014723836C9H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3-hydroxyphenyl)propanoic acid-4-sulfate; 3-(3-hydroxyphenyl)propionic acid-4-sulfate; 3-(3'-Hydroxyphenyl)propionic acid-4'-O-sulfate; dihydrocaffeic acid-4-sulfateWEPNMLSXEATIJK-UHFFFAOYSA-N3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid262.231.83e+00 g/l-0.59-2.16InChI=1S/C9H10O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)OC(=O)CCC1=CC(O)=C(OS(O)(=O)=O)C=C1-4.419566030754996-2.283415431812133Dihydrocaffeic acid / Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
Isoferulic acid-3'-sulfate 4’-methoxycinnamic acid-3'-sulfatePHUB0012121212274.014723836C10H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids4-methoxycinnamic acid-3-sulfate; isoferulic acid-3-sulfate; isoferulic acid-3’-sulfateDCMKMHVTKFJMAU-HWKANZROSA-N1258842-19-1(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid274.244.19e-01 g/l-0.33-2.82InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1)C(O)=O-4.91614539135131-2.199789619611262Dihydrocaffeic acid / Caffeic acid / Coffee Chlorogenic acids / Globe artichoke (Poly)phenols / Rosemary tea (poly)phenols / Cranberry (Poly)phenols / Grape (Poly)phenols / Red Raspberries Anthocyanins / Coffee hydroxycinnamates / Oat (Poly)phenolsShow Entry
veratric acid 3,4-dimethoxybenzoic acidPHUB0012181218182.057908802C9H10O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsDAUAQNGYDSHRET-UHFFFAOYSA-N93-07-23,4-dimethoxybenzoic acid182.1751.64e+00 g/l1.52-2.04InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)COC1=C(OC)C=C(C=C1)C(O)=O-4.6073255860726694.142664045876814Ferulic acidShow Entry
(Epi)catechin (Epi)catechinPHUB0012411241290.079038171C15H14O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)PFTAWBLQPZVEMU-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol290.2716.45e-01 g/l1.02-2.65InChI=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,6H2OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1-3.28971933224285669.004573813837975Procyanidin dimer B2 / Procyanidin dimer B5 / Cocoa Flavan-3-olsShow Entry
5-(3'-Hydroxyphenyl)-gamma-valerolactone 5-(3'-Hydroxyphenyl)-γ-valerolactonePHUB0012491249192.078644246C11H12O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsVYWFHBSBNKNWSB-UHFFFAOYSA-N5-[(3-hydroxyphenyl)methyl]oxolan-2-one192.2141.14e+00 g/l1.78-2.23InChI=1S/C11H12O3/c12-9-3-1-2-8(6-9)7-10-4-5-11(13)14-10/h1-3,6,10,12H,4-5,7H2OC1=CC=CC(CC2CCC(=O)O2)=C1-5.96436482830696959.458154693249535Procyanidin dimer B2 / (-)-Epicatechin / Cocoa Flavan-3-olsShow Entry
Hydroxyprocyanidin B2 Not AvailablePHUB0012511251594.5294478C30H26O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)594.137345Procyanidin dimer B2Show Entry
3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid Not AvailablePHUB0012541254330.058696651C13H14O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsCXNFDJSOAJNKSU-ACQMTVLSSA-N(3S,4S,5R,6R)-6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid330.2451.59e+01 g/l-0.12-1.32InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10?,13-/m0/s1O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C=CC(=C2)C(O)=O)OC([C@H]1O)C(O)=O-3.68682797720370072.749706024743302Cyanidin / Cyanidin 3-O-glucoside / Pelargonidin / Pelargonidin 3-O-glucosideShow Entry
4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid Not AvailablePHUB0012551255330.058696651C13H14O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsNLCBCVGRBFNEJE-ACQMTVLSSA-N(3S,4S,5R,6R)-6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid330.2451.50e+01 g/l-0.06-1.34InChI=1S/C13H14O10/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10?,13-/m0/s1O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C=C(C=C2)C(O)=O)OC([C@H]1O)C(O)=O-3.6868279752816892.852048226812377Cyanidin / Cyanidin 3-O-glucoside / Pelargonidin / Pelargonidin 3-O-glucosideShow Entry
4-(1-Carboxyphenyl)beta-D-glucuronic acid Not AvailablePHUB0012561256314.063782031C13H14O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsDKNOHNCMCYDVLT-ACQMTVLSSA-N(3S,4S,5R,6R)-6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid314.2461.14e+01 g/l-0.56-1.44InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10?,13-/m0/s1O[C@@H]1[C@@H](O)[C@@H](OC2=CC=C(C=C2)C(O)=O)OC([C@H]1O)C(O)=O-3.6868267613834883.0259087917497633Cyanidin / Cyanidin 3-O-glucoside / Pelargonidin / Pelargonidin 3-O-glucosideShow Entry
Peonidin 3-glucoside   Not AvailablePHUB0012571257463.123487981C22H23O11PolyphenolsFlavonoidsAnthocyanins(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)3'-Methylcyanidin 3-glucosideZZWPMFROUHHAKY-OTVISBKVSA-O5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium463.4144.18e-01 g/l1.18-3.08InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m0/s1COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O-2.98109237992802626.395525209261993Peonidin 3-glucosideShow Entry
2-Hydroxy-4-methoxybenzoic acid 2-Hydroxy-4-methoxybenzoic acidPHUB0012581258168.042258738C8H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-methoxysalicylic acidMRIXVKKOHPQOFK-UHFFFAOYSA-N2-hydroxy-4-methoxybenzoic acid168.1483.47e+00 g/l1.82-1.68InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)COC1=CC(O)=C(C=C1)C(O)=O-4.8560356947068283.085730456933127Cyanidin 3-O-glucosideShow Entry
Protocatechualdehyde 3,4-dihydroxybenzaldehydePHUB0012601260138.031694053C7H6O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3,4-DihydroxybenzaldehydeIBGBGRVKPALMCQ-UHFFFAOYSA-N139-85-53,4-dihydroxybenzaldehyde138.1221.43e+01 g/l0.89-0.99InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10HOC1=CC=C(C=O)C=C1O-6.32518662464343257.459808177531965Cyanidin 3-O-glucosideShow Entry
4-Methoxybenzaldehyde Not AvailablePHUB0012681268136.052429498C8H8O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolitesZRSNZINYAWTAHE-UHFFFAOYSA-N4-methoxybenzaldehyde136.151.71e+00 g/l1.64-1.90InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3COC1=CC=C(C=O)C=C1-4.835276846406351Cyanidin 3-O-glucosideShow Entry
Cyanidin 3-glucoside glucuronide Not AvailablePHUB0012701270639.5444741C28H31O17Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)639.15613Cyanidin 3-O-glucosideShow Entry
Cyanidin glucuronide Not AvailablePHUB0012711271477.4019678C22H21O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)477.103305Cyanidin 3-O-glucoside / CyanidinShow Entry
Isopeonidin 3-glucoside Not AvailablePHUB0012741274463.123487981C22H23O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)4'-Methylcyanidin 3-glucosideCNTWHHYMFNSRNJ-OTVISBKVSA-O5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium463.4144.29e-01 g/l1.19-3.07InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m0/s1COC1=C(O)C=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O-2.98109237992802626.399039990648554Cyanidin 3-O-glucosideShow Entry
Isopeonidin glucuronide Not AvailablePHUB0012751275491.4289566C23H23O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)4'-Methylcyanidin monoglucuronide491.118955Cyanidin 3-O-glucosideShow Entry
Isovanillic acid 3-hydroxy-4-methoxybenzoic acidPHUB0012761276168.042258738C8H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3-Hydroxy-4-methoxybenzoic acidLBKFGYZQBSGRHY-UHFFFAOYSA-N645-08-93-hydroxy-4-methoxybenzoic acid168.1484.42e+00 g/l1.81-1.58InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)COC1=CC=C(C=C1O)C(O)=O-4.9116686526205854.147477192001137Cyanidin 3-O-glucoside / Orange flavanonesShow Entry
Isovanillic acid-3-O-glucuronide 4-methoxybenzoic acid-3-glucuronidePHUB0012771277344.074346715C14H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-Methyoxybenzoic acid-3-glucuronide; 4-Methyoxybenzoic acid-3-O-glucuronide; Isovanillic acid-3-glucuronideWREVRVHLTSYMIJ-UHFFFAOYSA-N6-(5-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid344.2729.87e+00 g/l-0.65-1.54InChI=1S/C14H16O10/c1-22-6-3-2-5(12(18)19)4-7(6)23-14-10(17)8(15)9(16)11(24-14)13(20)21/h2-4,8-11,14-17H,1H3,(H,18,19)(H,20,21)COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C(O)=O-3.68682797798610062.8302259686292097Cyanidin 3-O-glucoside / Coffee Chlorogenic acidsShow Entry
Isovanillic acid-3-O-sulfate 4-methoxybenzoic acid-3-sulfatePHUB0012781278247.999073772C8H8O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-Methoxybenzoic acid-3-sulfate; Isovanillic acid-3-sulfateVSFFJSSUGMYRMP-UHFFFAOYSA-N4-methoxy-3-(sulfooxy)benzoic acid248.212.13e+00 g/l-0.73-2.07InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O-4.9398952684319335-2.5612623605674067Cyanidin 3-O-glucosideShow Entry
Methyl-3,4-dihydroxybenzoate Not AvailablePHUB0012791279168.042258738C8H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsCUFLZUDASVUNOE-UHFFFAOYSA-Nmethyl 3,4-dihydroxybenzoate168.1485.44e+00 g/l1.40-1.49InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3COC(=O)C1=CC=C(O)C(O)=C1-5.84151623114601658.563514116163246Cyanidin 3-O-glucosideShow Entry
Methylcyanidin 3-glucoside-glucuronide Not AvailablePHUB0012801280653.5714628C29H33O17Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)653.17178Cyanidin 3-O-glucosideShow Entry
Methylcyanidin glucuronide Not AvailablePHUB0012811281491.4289566C23H23O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)491.118955Cyanidin 3-O-glucoside / CyanidinShow Entry
Methylvanillate Not AvailablePHUB0012821282182.057908802C9H10O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesMiscellaneous polyphenol metabolitesBVWTXUYLKBHMOX-UHFFFAOYSA-Nmethyl 4-hydroxy-3-methoxybenzoate182.1753.57e+00 g/l2.12-1.71InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3COC(=O)C1=CC(OC)=C(O)C=C1-4.8969257788122618.99693700044588Cyanidin 3-O-glucosideShow Entry
Peonidin 3-glucoside glucuronide Not AvailablePHUB0012841284653.5714628C29H33O17Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)3'-Methylcyanidin 3-glucoside glucuronide653.17178Cyanidin 3-O-glucosideShow Entry
Peonidin glucuronide Not AvailablePHUB0012851285491.4289566C23H23O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)3'-Methylcyanidin glucuronide491.118955Cyanidin 3-O-glucoside / PeonidinShow Entry
Phloroglucinaldehyde 2,4,6-trihydroxybenzaldehydePHUB0012861286154.026608673C7H6O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids2,4,6-TrihydroxybenzaldehydeBTQAJGSMXCDDAJ-UHFFFAOYSA-N487-70-72,4,6-trihydroxybenzaldehyde154.1218.00e+00 g/l0.70-1.29InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11HOC1=CC(O)=C(C=O)C(O)=C1-5.3971525374016827.480858379003446Cyanidin 3-O-glucosideShow Entry
Protocatechuic acid-3-O-glucuronide 4-hydroxybenzoic acid-3-glucuronidePHUB0012881288330.058696651C13H14O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-hydroxybenzoic acid-3-glucuronide; 4-Hydroxybenzoic acid-3-O-glucuronide; Protocatechuic acid-3-glucuronideCXNFDJSOAJNKSU-UHFFFAOYSA-N953037-17-76-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid330.2451.59e+01 g/l-0.12-1.32InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)OC1C(O)C(OC2=C(O)C=CC(=C2)C(O)=O)OC(C1O)C(O)=O-3.68682797720370072.7497060247433Cyanidin 3-O-glucoside / Coffee Chlorogenic acidsShow Entry
Protocatechuic acid-3-O-sulfate 4-hydroxybenzoic acid-3-sulfatePHUB0012891289233.983423707C7H6O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-Hydroxybenzoic acid-3-sulfate; Protocatechuic acid-3-sulfateGSFKEOSQCKWCLH-UHFFFAOYSA-N4-hydroxy-3-(sulfooxy)benzoic acid234.183.06e+00 g/l-0.71-1.88InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)OC(=O)C1=CC(OS(O)(=O)=O)=C(O)C=C1-4.517435120762647-2.6957594299758703Cyanidin 3-O-glucoside / Orange flavanones / Black tea Flavan-3-olsShow Entry
Protocatechuic acid-4-O-glucuronide 3-hydroxybenzoic acid-4-glucuronidePHUB0012901290330.058696651C13H14O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3-hydroxybenzoic acid-4-glucuronide; 3-Hydroxybenzoic acid-4-O-glucuronide; Protocatechuic acid-4-glucuronideNLCBCVGRBFNEJE-UHFFFAOYSA-N6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid330.2451.50e+01 g/l-0.06-1.34InChI=1S/C13H14O10/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)OC1C(O)C(OC2=C(O)C=C(C=C2)C(O)=O)OC(C1O)C(O)=O-3.6868279752816892.852048226812377Cyanidin 3-O-glucoside / Orange flavanonesShow Entry
Protocatechuic acid-4-O-sulfate 3-hydroxybenzoic acid-4-sulfatePHUB0012911291233.983423707C7H6O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3-Hydroxybenzoic acid-4-sulfate; Protocatechuic acid-4-sulfateNGQYUDIZIPNWJV-UHFFFAOYSA-N76496-12-33-hydroxy-4-(sulfooxy)benzoic acid234.183.04e+00 g/l-0.74-1.89InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1-4.463335649553196-2.6927450756577653Cyanidin 3-O-glucoside / Orange flavanonesShow Entry
Vanillic acid 4-O-glucuronide 3-methoxybenzoic acid-4-glucuronidePHUB0012931293344.074346715C14H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3-Methoxybenzoic acid-4-O-glucuronide; Vanillic acid-4-glucuronideMBNPZIKKKDDLLL-UHFFFAOYSA-N6-(5-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid344.272InChI=1S/C15H18O9/c1-6-10(16)11(17)12(14(20)21)24-15(6)23-8-4-3-7(13(18)19)5-9(8)22-2/h3-6,10-12,15-17H,1-2H3,(H,18,19)(H,20,21)COC1=CC=C(C=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O-3.68682797798610062.8302259686292097Cyanidin 3-O-glucoside / Coffee Chlorogenic acidsShow Entry
Vanillic acid-4-O-sulfate 3-methoxybenzoic acid-4-sulfatePHUB0012941294247.999073772C8H8O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3-Methoxybenzoic acid-4-sulfate; Vanillic acid-4-sulfateTXRKUXPAEPOCIX-UHFFFAOYSA-N71235-86-43-methoxy-4-(sulfooxy)benzoic acid248.212.38e+00 g/l-0.77-2.02InChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)=O-4.929206541662974-2.5583886644089846Cyanidin 3-O-glucoside / Coffee Chlorogenic acids / Vanillic acidShow Entry
Isopeonidin 3-rutinoside Not AvailablePHUB0012951295609.181396783C28H33O15Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)4'-Methylcyanidin 3-rutinosideCLKYQBTVJZYKOK-JEHDHEKGSA-O5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium609.5567.38e-01 g/l0.79-2.94InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10?,19?,20-,21+,22-,23?,24?,25?,27+,28+/m1/s1[H]C1=C(O[C@H]2OC(CO[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(O)C2O)C(=[O+]C2=CC(O)=CC(O)=C12)C1=CC=C(OC)C(O)=C1-3.64868605957243866.399039422873525Cyanidin 3-O-rutinosideShow Entry
Peonidin 3-rutinoside   Not AvailablePHUB0012961296609.181396783C28H33O15PolyphenolsFlavonoidsAnthocyanins(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)3'-Methylcyanidin 3-rutinosideONQVTPMFYSRRLL-JEHDHEKGSA-O5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium609.5567.21e-01 g/l0.77-2.95InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10?,19?,20-,21+,22-,23?,24?,25?,27+,28+/m1/s1[H]C1=C(O[C@H]2OC(CO[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(O)C2O)C(=[O+]C2=CC(O)=CC(O)=C12)C1=CC=C(O)C(OC)=C1-3.64868605957243866.39552464605778Show Entry
Pelargonidin glucuronide Not AvailablePHUB0013031303461.4026627C22H21O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)461.10839Pelargonidin 3-O-glucoside / PelargonidinShow Entry
Pelargonidin sulfate Not AvailablePHUB0013041304351.3121191C15H11O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)351.017467Pelargonidin 3-O-glucoside / PelargonidinShow Entry
Hydroquinone Not AvailablePHUB0013071307110.036779433C6H6O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesNot AvailableQIGBRXMKCJKVMJ-UHFFFAOYSA-Nbenzene-1,4-diol110.1129.55e+01 g/l0.71-0.06InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8HOC1=CC=C(O)C=C1-5.8871659472004769.676283592749463ArbutinShow Entry
Estragole Not AvailablePHUB0013081308148.088815006C10H12OMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available1-Allyl-4-methoxybenzene; 4-Allylanisole; MethylchavicolZFMSMUAANRJZFM-UHFFFAOYSA-N140-67-01-methoxy-4-(prop-2-en-1-yl)benzene148.2057.50e-02 g/l3.23-3.30InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3COC1=CC=C(CC=C)C=C1-4.824706527194951Fennel / Star anise / Sweet basil / TarragonShow Entry
Hydroquinone glucuronide Not AvailablePHUB0013091309286.068867411C12H14O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolitesKCWGTTYNHQOGSJ-GOVZDWNOSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxane-2-carboxylic acid286.2362.98e+01 g/l-0.57-0.98InChI=1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O-3.686826761424873.078385532042692ArbutinShow Entry
Hydroquinone sulfate Not AvailablePHUB0013101310189.993594467C6H6O5SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolitesFPXPQMOQWJZYBL-UHFFFAOYSA-N(4-hydroxyphenyl)oxidanesulfonic acid190.175.86e+00 g/l-0.88-1.51InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)OC1=CC=C(OS(O)(=O)=O)C=C1-5.953792236729969-2.4583959376494575ArbutinShow Entry
Quercetin diglucuronide Not AvailablePHUB0013111311C27H26O19Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Quercetin / Quercetin 3,4'-O-diglucoside / Quercetin 4'-O-glucoside / Onion flavonolsShow Entry
Methylquercetin diglucuronide Not AvailablePHUB0013121312C28H28O19Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Quercetin / Onion flavonolsShow Entry
Quercetin glucose glucuronide Not AvailablePHUB0013131313C27H28O18Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Quercetin 4'-O-glucosideShow Entry
Quercetin sulfo-glucuronide Not AvailablePHUB0013141314C21H18O16SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Quercetin / Quercetin 3,4'-O-diglucoside / Quercetin 4'-O-glucoside / Onion flavonolsShow Entry
Isorhamnetin 4'-O-glucuronide Not AvailablePHUB0013151315492.090390704C22H20O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)NCHMCZDLVWDQLC-YWQONGFDSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid492.3891.23e+00 g/l1.02-2.60InChI=1S/C22H20O13/c1-32-11-4-7(19-16(27)14(25)13-9(24)5-8(23)6-12(13)33-19)2-3-10(11)34-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)/t15-,17-,18+,20-,22+/m0/s1COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1-3.68682797606391473.057958653352221Quercetin / Onion flavonolsShow Entry
Quercetin 3'-O-sulfate Not AvailablePHUB0013161316381.999467696C15H10O10SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)OSCLBBUATYLBQA-UHFFFAOYSA-N[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid382.35.16e-01 g/l0.65-2.87InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1-4.099795737806822-2.633347173143474Quercetin / Quercetin 3,4'-O-diglucoside / Quercetin 4'-O-glucoside / Onion flavonolsShow Entry
Quercetin sulfate Not AvailablePHUB0013171317C15H10O10SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Quercetin / Onion flavonolsShow Entry
Kaempferol 3-glucuronide Not AvailablePHUB0013181318462.07982602C21H18O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)FNTJVYCFNVUBOL-ZUGPOPFOSA-N(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid462.3631.96e+00 g/l1.40-2.37InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O-3.6868297480420312.7116346228792803Show Entry
Orange flavanones Not AvailablePHUB0013201320PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot Available3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid / 3'-Hydroxyphenylacetic acid / Dihydroferulic acid / Hippuric acid / 3-(3'-Hydroxyphenyl)hydracrylic acid / 3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid / 3-Hydroxyhippuric acid / 3'-Hydroxyphenylacetic acid-4-glucuronide / 4-Hydroxyhippuric acid / Hesperetin / Homovanillic acid / Hippuric acid glucuronide / 4'-Hydroxyphenylpropionic acid glucuronide / 4'-Hydroxyphenylacetic acid-3'- glucuronide / Coumaric acid-4'-O-glucuronide / p-Hydroxybenzoic acid / Hydroxybenzoic acid glucuronide (p-) / Homovanillic acid glucuronide / Homovanillic acid sulfate / 4'-Hydroxyphenylacetic acid / Dihydroisoferulic acid / Phenylacetic acid / 3-Phenylpropionic acid / 3-(3'-Hydroxyphenyl)propionic acid / 4-Hydroxyphenylpropionic acid / 4-Hydroxymandelic acid / Ferulic acid / Isoferulic acid / 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid / Eriodictyol sulfate / Hesperetin-3'-glucuronide / Hesperetin-3'-sulfate / Hesperetin glucuronide / Hesperetin sulfoglucuronide / Naringenin-4'-glucuronide / Naringenin-7-glucuronide / Naringenin-diglucuronide / 3'-Methoxy-4'-hydroxyphenylacetic acid / 3',4'-Dihydroxyphenylacetic acid / 3-Hydroxybenzoic acid-4-sulfate / Feruloylglycine / Naringenin / Ferulic acid-4'-sulfate / Dihydroferulic acid-4'-sulfate / Dihydroisoferulic acid-3'-O-sulfate / Homoeriodictyol / Naringenin-4'-sulfate / Naringenin-sulfate / Naringenin-7- sulfate / Methoxyphenylacetic acid-O-glucuronide / Dihydroisoferulic acid-3'-glucuronide / Isoferulic acid-3'-O-glucuronide / Ferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-O-glucuronide / Hesperetin-5-sulfate / Hesperetin-7-sulfate / Naringenin-glucuronide / Eriodictyol-glucuronide / Hesperetin-7-glucuronide / Hesperetin-5-glucuronide / Naringenin-sulfoglucuronide / Eriodictyol-glucuronyl-sulfate / Naringenin-4´,7-diglucuronide / Naringenin-4',5-diglucuronide / Naringenin-5,7-diglucuronide / Hesperetin-3´,5-diglucuronide / Hesperetin-3',7-diglucuronide / Hesperetin 5,7-diglucuronide / Hesperetin-diglucuronide / 3-Hydroxybenzoic acid / Protocatechuic acid / Coumaric acid (m-) / Coumaric acid (p-) / Vanillic acid / Isovanillic acid / Dihydrocaffeic acid / Vanillylmandelic acid / Benzoic acid-4-O-sulfate / Benzoic acid-3-sulfate / Protocatechuic acid-4-O-sulfate / Protocatechuic acid-3-O-sulfate / Coumaric acid-4'-sulfate / Caffeic acid 3'-sulfate / caffeic acid-4-O-sulfate / Dihydrocaffeic acid-4'-sulfate / Dihydrocaffeic acid-3-sulfate / Protocatechuic acid-4-O-glucuronide / Coumaric acid-3'-glucuronide / 3-Phenylpropionic acid-4'-O-glucuronide / caffeic acid-3'-O-glucuronide / caffeic acid-4'-O-glucuronide / Dihydrocaffeic acid-4'-O-glucuronide / Dihydrocaffeic acid-3'-O-glucuronide / 3-(Phenyl)propionic acid-4′-sulfate / 3-(phenyl)propionic acid-3′-sulfate / hydroxyphenylacetic acid-4′-sulfate / hydroxyphenylacetic acid-3′-sulfate / 3′-Methoxyphenylacetic acid-4′-sulfate / 4′-Methoxyphenylacetic acid-3′-sulfate / Homoveratric acid / Hesperetin-O-glucosyl-sulfate / 3-Methoxy-4-hydroxyphenylhydracrylic acid / 3-(phenyl)-propionic acid-3’-glucuronideShow Entry
3'-Hydroxytyrosol   2-(3',4'-dihydroxyphenyl)ethanolPHUB0013211321154.062994182C8H10O3PolyphenolsMiscellaneous polyphenolsNot Available(Poly)phenol metabolitesPolyphenol metabolitesNot Available2-(3,4-Dihydroxyphenyl)ethanol; 2-(3,4-hydroxyphenyl)ethanol; 3-Hydroxytyrosol; 3,4-dihydroxyphenethyl alcohol; 3,4-Dihydroxyphenylethanol; 4-(2-Hydroxyethyl)-1,2-benzenediol; 4-hydroxyphenethyl alcohol; DOPET; homoprotocatechuyl alcoholJUUBCHWRXWPFFH-UHFFFAOYSA-N10597-60-14-(2-hydroxyethyl)benzene-1,2-diol154.1651.74e+01 g/l0.13-0.95InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2OCCC1=CC=C(O)C(O)=C1-2.40994416811072659.44823645704384Olive oil / Olive, greenHydroxytyrosol 3'-sulfate / Hydroxytyrosol 3'-glucuronideShow Entry
Phloridzin   Not AvailablePHUB0013221322436.136946973C21H24O10PolyphenolsFlavonoidsDihydrochalcones(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolitesPhloretin 2'-glucoside; Phloretin-2'-β-D-glucopyranoside; PhlorizinIOUVKUPGCMBWBT-QNDFHXLGSA-N60-81-11-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one436.4131.21e+00 g/l0.44-2.56InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.9810923463048277.869757606252412Apple / Apple cider / Apple juice / Apple sauce / Common hazelnut / Hazelnut / Pomegranate juice / Prune Juice / StrawberryPhloretin / PhloridzinShow Entry
Dihydro-resveratrol   DihydroresveratrolPHUB0013231323230.094294311C14H14O3PolyphenolsStilbenesNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available3,4',5-trihydroxybibenzyl; 5-(4-hydroxyphenethyl)benzene-1,3-diol; dihydro-3,4',5-trihydroxystilbeneHITJFUSPLYBJPE-UHFFFAOYSA-N58436-28-55-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol230.2638.12e-02 g/l2.45-3.45InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1-5.4426132975312039.30352527101386Red wine / White wineDihydro-resveratrol-3-O-glucuronide / Dihydro-resveratrol-3-O-sulfate / Dihydro-resveratrol-glucuronide / Dihydro-resveratrol sulfateShow Entry
3-(3'-Hydroxyphenyl)hydracrylic acid (R/S)-3-hydroxy-3-(3'-hydroxyphenyl)propanoic acidPHUB0013311331182.057908802C9H10O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3-Hydroxyphenyl)-3-hydroxypropionic acid; 3-(3-hydroxyphenyl)hydracrylic acid; 3-(3'-hydroxyphenyl)-3-hydroxypropionic acid; 3-(3'-hydroxyphenyl)hydracrylic acid; 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid; 3-hydroxy-3-(3-hydroxyphenyl)propionic acid; 3-hydroxy-3-(3'-hydroxyphenyl)propionic acid; m-Hydroxyphenylhydracrylic acid; β-m-Hydroxyphenylhydracrylic acid; β,m-dihydroxyphenylpropionic acidKHTAGVZHYUZYMF-UHFFFAOYSA-N3247-75-43-hydroxy-3-(3-hydroxyphenyl)propanoic acid182.1756.31e+00 g/l0.68-1.46InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)OC(CC(O)=O)C1=CC(O)=CC=C1-3.16376768847935573.9429308279967894Orange flavanones / Green tea Flavan-3-ols / (-)-EpicatechinShow Entry
3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid 3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acidPHUB0013321332212.068473486C10H12O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsABTZMSOARGMKMK-UHFFFAOYSA-N3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid212.2013.34e+00 g/l0.97-1.80InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)COC1=C(O)C=CC(=C1)C(O)CC(O)=O-3.15951269782257473.7405664628653024Orange flavanonesShow Entry
3'-Hydroxyphenylacetic acid-4-glucuronide Not AvailablePHUB0013331333344.074346715C14H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsRVIUQHYENGKVCZ-BYNIDDHOSA-N344.272InChI=1S/C14H16O9/c15-8(16)5-6-2-1-3-7(4-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(CC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=OOrange flavanonesShow Entry
4-Hydroxyhippuric acid 4’-hydroxhippuric acidPHUB0013341334195.053157774C9H9NO4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids2-(4-hydroxybenzamido)acetic acid; 4-Hydroxyhippurate; 4'-Hydroxyhippuric acid; N-(4-hydroxybenzoyl)glycineZMHLUFWWWPBTIU-UHFFFAOYSA-N2482-25-92-[(4-hydroxyphenyl)formamido]acetic acid195.1742.63e+00 g/l0.44-1.87InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)OC(=O)CNC(=O)C1=CC=C(O)C=C1-1.17033311136220573.238573183597331Orange flavanones / Hesperetin / Rutin / Quercetin / Caffeic acid / Cocoa Flavan-3-ols / Chocolate flavan-3-ols / Black tea Flavan-3-olsShow Entry
Hippuric acid glucuronide Not AvailablePHUB0013351335C15H16NO10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsOrange flavanonesShow Entry
4'-Hydroxyphenylacetic acid-3'- glucuronide Not AvailablePHUB0013371337344.074346715C14H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsRVIUQHYENGKVCZ-HVOVEWBRNA-N344.272InChI=1/C14H16O10/c15-6-2-1-5(4-8(16)17)3-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/t9-,10-,11+,12-,14+/s2O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(CC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=OOrange flavanonesShow Entry
Homovanillic acid glucuronide 3'-methoxyphenylacetic acid-4'-glucuronidePHUB0013401340358.08999678C15H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids3'-Methoxy-4'-hydroxyphenylacetic acid glucuronideCXBMXYMXMRBMJY-DKBOKBLXSA-N(2S,3S,4S,5R,6S)-6-{[4-(carboxymethyl)-2-methoxyphenylidene]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid358.2996.51e+00 g/l-0.63-1.74InChI=1S/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1[H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.68682797605734662.9773414080285465Orange flavanonesShow Entry
Phloretin   Not AvailablePHUB0013441344274.084123551C15H14O5PolyphenolsFlavonoidsDihydrochalcones(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolites2,6-dihydroxy-4-methoxyacetophenone; 4-O-methylphloracetophenone; 4,2',4',6'-tetrahydroxydihydrochalcone; dihydronaringenin; phloretolVGEREEWJJVICBM-UHFFFAOYSA-N60-82-23-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one274.2721.32e-01 g/l2.23-3.32InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1-4.6084188224477187.958485348511623Apple / Apple cider / Apple juicePhloretin-2'-glucuronide / PhloretinShow Entry
Phloretin-2'-glucuronide Phloretin-2′-glucuronidePHUB0013451345450.116211528C21H22O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolitesPhloretin-2′-O-glucuronideYFJJAJIWPWXWJJ-ZFORQUDYSA-N(2S,3S,4S,5R,6S)-6-{3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid450.3961.47e+00 g/l1.40-2.49InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(24)15-13(25)7-11(23)8-14(15)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-23,25-28H,3,6H2,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O-3.6868270605742132.8221312982956257Phloretin / Apple dihydrochalconesShow Entry
Dehydrotomatine glucuronide Not AvailablePHUB0013461346Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesSteroid alkaloids (parent, host and microbial metabolites)1208.184Show Entry
Tomatidine O-glucuronide Not AvailablePHUB0013471347591.377117671C33H53NO8Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesSteroid alkaloids (parent, host and microbial metabolites)XVWJOTFMZZCZTI-ZPLVESJYSA-N(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(5'S,6S,7S,9S,13S,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]oxy]oxane-2-carboxylic acid591.7868.39e-03 g/l2.99-4.85InChI=1S/C33H53NO8/c1-16-7-12-33(34-15-16)17(2)24-23(42-33)14-22-20-6-5-18-13-19(8-10-31(18,3)21(20)9-11-32(22,24)4)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h16-28,30,34-37H,5-15H2,1-4H3,(H,38,39)/t16-,17-,18?,19-,20?,21?,22?,23?,24?,25-,26-,27+,28-,30+,31-,32-,33-/m0/s1C[C@H]1C2C(CC3C4CCC5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@]11CC[C@H](C)CN19.5407540102961283.1672439746126795TomatidineShow Entry
Catechol-2-sulfate 2-hydroxybenzene-1-sulfatePHUB0013521352189.993594467C6H6O5SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolites(2-hydroxyphenyl) hydrogen sulfate; pyrocatechol sulfateMZPWKJZDOCIALD-UHFFFAOYSA-N4918-96-1(2-hydroxyphenyl)oxidanesulfonic acid190.176.23e+00 g/l-0.81-1.48InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)OC1=C(OS(O)(=O)=O)C=CC=C1-4.411754007231043-2.4303544254527973Show Entry
Daidzein 7-O-glucuronide Not AvailablePHUB0013531353430.08999678C21H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)MMIBOZXVZLENRZ-ZFORQUDYSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid430.3659.50e-01 g/l1.02-2.66InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)O[C@@H]([C@H]1O)C(O)=O-3.6868267697279922.8784079689673567DaidzeinShow Entry
Daidzein 4'-O-glucuronide Not AvailablePHUB0013541354430.08999678C21H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)ATUYSKUVHUPXBV-ZFORQUDYSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid430.3658.48e-01 g/l1.06-2.71InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@@H]([C@H]1O)C(O)=O-3.6868267613833373.18624805580845DaidzeinShow Entry
Daidzein 7-O-sulfate Not AvailablePHUB0013551355334.014723836C15H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)AUXMRGLXSPIQNV-UHFFFAOYSA-N[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid334.31.69e-01 g/l0.65-3.30InChI=1S/C15H10O7S/c16-10-3-1-9(2-4-10)13-8-21-14-7-11(22-23(18,19)20)5-6-12(14)15(13)17/h1-8,16H,(H,18,19,20)OC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O-5.339974332588979-2.5134485880842328DaidzeinShow Entry
Dihydrodaidzein Not AvailablePHUB0013561356256.073558866C15H12O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)7,4'-dihydroxyisoflavanoneJHYXBPPMXZIHKG-UHFFFAOYSA-N7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one256.2571.35e-01 g/l2.77-3.28InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2OC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O-4.9060041662154127.775319556174DaidzeinShow Entry
Dihydrodaidzein 7-O-glucuronide Not AvailablePHUB0013571357432.105646844C21H20O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)SMUUTIXQVTUCJD-DNPGXZAYSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid432.3811.45e+00 g/l0.58-2.48InChI=1S/C21H20O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13?,16-,17-,18+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O-3.68682676972279342.8716364378114054DaidzeinShow Entry
2'-Hydroxydaidzein Not AvailablePHUB0013581358270.052823422C15H10O5PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailableZCTNPCRBEWXCGP-UHFFFAOYSA-N3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one270.241.22e-01 g/l3.00-3.35InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18HOC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O-5.337537100166226.469292865925954Broad bean / Chickpea / Common bean / Common pea / Lentils / Soy bean / Soy milkShow Entry
Biochanin A-7-O-glucuronide Not AvailablePHUB0013591359460.100561464C22H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)KXYGEGYBMOCKNJ-SXFAUFNYSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid460.391InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)12-8-31-14-7-11(6-13(23)15(14)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1[H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.6868267780685612.7386132527602247Biochanin AShow Entry
Biochanin A 7-O-sulfate Not AvailablePHUB0013601360Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)364.267Biochanin AShow Entry
2,3-Dihydrobiochanin A Not AvailablePHUB0013611361286.084123551C16H14O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)XPZQBSCTDLGDBP-UHFFFAOYSA-N5,7-dihydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one286.2839.91e-02 g/l2.92-3.46InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3COC1=CC=C(C=C1)C1COC2=C(C(O)=CC(O)=C2)C1=O-4.5670690585247327.8509311825442545Biochanin AShow Entry
Formononetin 7-O-glucuronide Not AvailablePHUB0013621362462.116211528C22H22O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)UVZMCLOUNSXDMB-WWRSYIAVSA-N462.407InChI=1S/C23H24O10/c1-31-11-4-2-10(3-5-11)14-9-32-16-7-12(6-15(24)18(16)19(14)25)33-17-8-13(23(29)30)20(26)22(28)21(17)27/h2-7,13-14,17,20-22,24,26-28H,8-9H2,1H3,(H,29,30)/t13-,14?,17+,20+,21-,22-/m0/s1COC1=CC=C(C=C1)C1COC2=C(C(O)=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2)C1=OFormononetinShow Entry
Formononetin 7-O-sulfate Not AvailablePHUB0013631363Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)348.268FormononetinShow Entry
Dihydroformononetin Not AvailablePHUB0013641364270.089208931C16H14O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)INYISIYHXQDCPK-UHFFFAOYSA-N7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one270.2848.44e-02 g/l3.01-3.51InChI=1S/C16H14O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-8,14,17H,9H2,1H3COC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O-4.5624537711072517.783726898189255FormononetinShow Entry
Calycosin   Not AvailablePHUB0013651365284.068473486C16H12O5PolyphenolsFlavonoidsIsoflavones(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)ZZAJQOPSWWVMBI-UHFFFAOYSA-N20575-57-97-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one284.2675.53e-02 g/l3.37-3.71InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3COC1=C(O)C=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O-4.7630809737131136.477056367920937Chickpea / Red cloverShow Entry
Dihydrogenistein Not AvailablePHUB0013661366272.068473486C15H12O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)UQGVUYNHDKMLSE-UHFFFAOYSA-N5,7-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one272.256InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O-4.916250210706327.841130759303693Genistin / GenisteinShow Entry
Genistein 7-O-glucuronide Not AvailablePHUB0013671367446.0849114C21H18O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)JIVINIISUDEORF-ZFORQUDYSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid446.364InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O-3.6868267780685612.7386133342715886Genistein / GenistinShow Entry
6'-Hydroxy-O-desmethylangolensin Not AvailablePHUB0013691369274.084123551C15H14O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)IEFUAUZFJJOQMC-UHFFFAOYSA-N2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one274.2721.73e-01 g/l2.53-3.20InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-8,16-19H,1H3CC(C(=O)C1=C(O)C=C(O)C=C1O)C1=CC=C(O)C=C1-4.61232640614746457.933863276329214Genistein / DaidzeinShow Entry
Tyrosol   2-(4'-hydroxyphenyl)ethanolPHUB0013711371138.068079562C8H10O2PolyphenolsMiscellaneous polyphenolsNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesMiscellaneous polyphenol metabolites2-(4-Hydroxyethyl)phenol; 2-(4-hydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)phenol; 4-Hydroxyphenethyl alcohol; 4-hydroxyphenyl alcohol; p-HPEAYCCILVSKPBXVIP-UHFFFAOYSA-N501-94-04-(2-hydroxyethyl)phenol138.1662.53e+01 g/l0.85-0.74InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2OCCC1=CC=C(O)C=C1-2.400923418933680310.20403264247904Beer / Olive oil / Olive, black / Olive, greenTyrosol 4-sulfate / Tyrosol glucuronide / 4-Methoxy-phenylethanol glucuronide / 4-Methoxy-phenylethanol sulfate / 4′-Methoxyphenylacetic acid-3′-sulfateShow Entry
Tyrosol 4-sulfate Not AvailablePHUB0013731373218.024894596C8H10O5SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolitesVCRXMIQBQGCAAL-UHFFFAOYSA-N[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid218.222.34e+00 g/l-1.19-1.97InChI=1S/C8H10O5S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4,9H,5-6H2,(H,10,11,12)OCCC1=CC=C(OS(O)(=O)=O)C=C1-2.4224113856573446-2.002915678106377TyrosolShow Entry
Homovanillic acid sulfate Methoxy-phenylacetic acid-sulfatePHUB0013751375262.014723836C9H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsIACOAKYXFIWAQN-UHFFFAOYSA-N2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid262.231.34e+00 g/l-0.75-2.29InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)COC1=C(OS(O)(=O)=O)C=CC(CC(O)=O)=C1-4.9191687375379445-2.246608083148126Orange flavanones / Black tea Flavan-3-ols / Virgin olive oil Secoiridoids / HydroxytyrosolShow Entry
Oleocanthal Not AvailablePHUB0013761376304.131073744C17H20O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available(−)-oleocanthal; 2-(4-Hydroxyphenyl)ethyl 4-formyl-3-formylmethyl-4-hexenoate; 4-Formyl-3-(formylmethyl)-4-hexenoic acid; (4-Hydroxyphenyl)ethyl esterVPOVFCBNUOUZGG-VAKDEWRISA-N289030-99-52-(4-hydroxyphenyl)ethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate304.342InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-/t15-/m0/s1CC=C(C=O)[C@@H](CC=O)CC(=O)OCCC1=CC=C(O)C=C1-4.40581935535001459.503740968057729Extra Virgin Olive oil / Olive oilShow Entry
Vanillin 4-sulfate Not AvailablePHUB0013771377232.004159152C8H8O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsOUIKMDRGUNIXSP-UHFFFAOYSA-N(4-formyl-2-methoxyphenyl)oxidanesulfonic acid232.219.61e-01 g/l-0.75-2.38InChI=1S/C8H8O6S/c1-13-8-4-6(5-9)2-3-7(8)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)COC1=C(OS(O)(=O)=O)C=CC(C=O)=C1-4.922969912838491-2.470975062056742VanillinShow Entry
Trigonelline   TrigonellinePHUB0013781378137.047678469C7H7NO2N-containing compoundsMiscellaneous N-containing compoundsPurines and pyrimidinesN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecified1-Methylpyridin-1-ium-3-carboxylate; caffearine; coffearin; gynesine; N-methylnicotinate; Nicotinic acid betaine; Nicotinic acid N-methylbetaine; TrigenollineWWNNZCOKKKDOPX-UHFFFAOYSA-N535-83-11-methylpyridin-1-ium-3-carboxylate137.138InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3C[N+]1=CC=CC(=C1)C([O-])=O3.3829632948236523Alfalfa / Banana / Brussel sprouts / Chickpea / Coffee / Common pea / Fenugreek / Lentils / Oat / Potato / Pumpkin / Roasted coffee / SpinachTrigonellineShow Entry
Alkenylresorcinol C19:0 Not AvailablePHUB0013791379376.334130657C25H44O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableAlkenylresorcinolPUNOCEUUYUXUGR-UHFFFAOYSA-N5-nonadecylbenzene-1,3-diol376.6258.49e-05 g/l9.33-6.65InChI=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,2-19H2,1H3CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Barley / Common wheat / Rye5-(3,5-dihydroxyphenyl)pentanoic acid / 3-(3,5-Dihydroxyphenyl)propionic acid glucuronide / 3,5-Dihydroxyphenylpropanoic acid sulfate / 2-(3,5-Dihydroxybenzamido)acetic acidShow Entry
5-(3,5-dihydroxyphenyl)pentanoic acid Not AvailablePHUB0013801380224.104858995C12H16O4Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3,5-DHPPTA; 5-(3',5'-dihydroxyphenyl)pentanoic acid; 5-(3',5'-dihydroxyphenyl)valeric acidHWTXVJSKWWSVDJ-UHFFFAOYSA-N74356-41-56-(3,5-dihydroxyphenyl)hexanoic acid224.256InChI=1S/C12H16O4/c13-10-6-9(7-11(14)8-10)4-2-1-3-5-12(15)16/h6-8,13-14H,1-5H2,(H,15,16)OC(=O)CCCCCC1=CC(O)=CC(O)=C1-5.6650579293528983.9930505466693Alkenylresorcinol C19:0Show Entry
3-(3,5-Dihydroxyphenyl)propanoic acid 3-(3',5'-dihydroxyphenyl)propanoic acidPHUB0013811381182.057908802C9H10O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesAlkylresorcinol metabolitesNot Available3-(3,5-dihydroxyphenyl)propionic acid; 3-(3',5'-dihydroxyphenyl)propionic acid; 3,5-dihydroxy-dihydrocinnamic acid; 3,5-dihydroxy-hydrocinnamic acid; 3,5-dihydroxybenzenepropanoic acid; DHPPAITPFIKQWNDGDLG-UHFFFAOYSA-N26539-01-53-(3,5-dihydroxyphenyl)propanoic acid182.175InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)OC(=O)CCC1=CC(O)=CC(O)=C1-5.6708732500051263.8177071591083145-NonadecylresorcinolShow Entry
3-(3,5-Dihydroxyphenyl)propionic acid glucuronide  3-(3,5-Dihydroxyphenyl)propionic acid glucuronidePHUB0013821382358.08999678C15H18O10Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3,5-Dihydroxyphenylpropanoic acid 3-glucuronide; 3,5-Dihydroxyphenylpropanoic acid glucuronide; DHPPA glucuronideIITQLVPAMWYCDQ-DKBOKBLXSA-N(2S,3S,4S,5R,6S)-6-{[3-(2-carboxyethyl)-5-hydroxyphenylidene]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid358.2997.26e+00 g/l-0.07-1.69InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1[H][C@@]1(OC2=CC(CCC(O)=O)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.68682677058306443.000753159478173Alkenylresorcinol C19:0 / 3,5-Dihydroxybenzoic acidShow Entry
3,5-Dihydroxyphenylpropanoic acid sulfate sulfo 3-(3,5-dihydroxyphenyl)propanoatePHUB0013831383262.014723836C9H10O7SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3-(3,5-Dihydroxyphenyl)-1-propanoate sulfate; 3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulfuric acid; 3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulphuric acid; 3,5-Dihydroxyphenylpropionic acid sulfate; DHPPA 3-sulfateQAWYVDUSIDSFJS-UHFFFAOYSA-N3-[3-hydroxy-5-(sulfooxy)phenyl]propanoic acid262.23InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15)OC(=O)CCC1=CC(OS(O)(=O)=O)=CC(O)=C1-6.03553276976076-2.2433266750103025Alkenylresorcinol C19:0 / 3,5-Dihydroxybenzoic acidShow Entry
2-(3,5-Dihydroxybenzamido)acetic acid Not AvailablePHUB0013841384211.048072394C9H9NO5Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3,5-DHBA glycineRJGLFRQXIDISBX-UHFFFAOYSA-N2-[(3,5-dihydroxyphenyl)formamido]acetic acid211.1732.89e+00 g/l0.59-1.86InChI=1S/C9H9NO5/c11-6-1-5(2-7(12)3-6)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)OC(=O)CNC(=O)C1=CC(O)=CC(O)=C1-1.52104346832604232.970498539592333Alkenylresorcinol C19:0Show Entry
Secoisolariciresinol Not AvailablePHUB0013851385362.172938557C20H26O6PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailablePUETUDUXMCLALY-HOTGVXAUSA-N(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol362.422InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1-2.60320919335036479.963198441804694Apricot / Asparagus / Broccoli / Brussel sprouts / Capers / Carrot / Cocoa powder / Common oregano / Cucumber / Flaxseed / Garlic / Ginger / Grapefruit / Kiwi / Multigrain bread / Olive, green / Rose hip / Rye / Sweet basil / Sweet orangeEnterodiol / Enterolactone / SecoisolariciresinolShow Entry
Enterodiol Not AvailablePHUB0013861386302.151809188C18H22O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesLignan metabolitesEnterolignansDWONJCNDULPHLV-HOTGVXAUSA-N(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol302.37InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1-2.6032091814363019.793418141582793Secoisolariciresinol / Secoisolariciresinol diglucoside / Flaxseed SecoiridoidsShow Entry
Enterolactone Not AvailablePHUB0013871387298.12050906C18H18O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesLignan metabolitesEnterolignansHVDGDHBAMCBBLR-PBHICJAKSA-N(3S,4S)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one298.338InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1OC1=CC=CC(C[C@@H]2COC(=O)[C@H]2CC2=CC(O)=CC=C2)=C1-5.9640436366683419.163039070788626Secoisolariciresinol / Secoisolariciresinol diglucoside / 7-Hydroxymatairesinol / Strawberry Secoiridoids / Flaxseed SecoiridoidsShow Entry
(+)-Matairesinol Not AvailablePHUB0013881388358.141638428C20H22O6PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableMATGKVZWFZHCLI-LSDHHAIUSA-N(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one358.391.21e-02 g/l2.79-4.47InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1COC1=C(O)C=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)=C1-4.58968875077764259.644700805894656Capers / Flaxseed / Rye / Rye bread / Sesame(+)-MatairesinolShow Entry
(+)-Pinoresinol Not AvailablePHUB0013891389358.141638428C20H22O6PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableHGXBRUKMWQGOIE-NSMLZSOPSA-N4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol358.39InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1[H][C@@]12CO[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])CO[C@H]2C1=CC(OC)=C(O)C=C1-3.8035288538939339.60971679801834Apricot / Broccoli / Brussel sprouts / Common cabbage / Flaxseed / Garlic / Grapefruit / Kale / Multigrain bread / Nectarine / Olive oil / Peach / Pear / Rye bread / Sesame / Strawberry / Sunflower / Sweet orange / Tomato / Whole wheat breadShow Entry
(+)-Lariciresinol Not AvailablePHUB0013901390360.157288493C20H24O6PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableMHXCIKYXNYCMHY-AUSJPIAWSA-N4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol360.406InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1COC1=C(O)C=CC(C[C@H]2CO[C@@H]([C@H]2CO)C2=CC(OC)=C(O)C=C2)=C1-2.63933268770370879.751300076356019Apricot / Broccoli / Brussel sprouts / Carrot / Cashew nut / Cauliflower / Common cabbage / Cucumber / Flaxseed / Garlic / Grape / Grapefruit / Kale / Kiwi / Multigrain bread / Pear / Potato / Rye bread / Sesame / Strawberry / Sunflower / Sweet orange / TomatoShow Entry
Urolithin A 3,8-dihydroxy-urolithinPHUB0013911391228.042258738C13H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,8-dihydroxy-6H-benzo[c]chromen-6-one; 3,8-dihydroxy-urolithin; dihydroxy-dibenzopyran-6-oneRIUPLDUFZCXCHM-UHFFFAOYSA-N1143-70-03,8-dihydroxy-6H-benzo[c]chromen-6-one228.2032.63e-01 g/l2.16-2.94InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15HOC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2-7.0618375213580017.213762400702427Ellagic acidShow Entry
Urolithin A-3-glucuronide 8-hydroxy-urolithin-3-glucuronidePHUB0013921392404.074346715C19H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,4,5-trihydroxy-6-(8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid; 8-hydroxy-urolithin-3-glucuronide; urolithin A-3-O-glucuronideKXBXNRJGUDTJQS-UHFFFAOYSA-N3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid404.327InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)OC1C(O)C(OC2=CC=C3C(OC(=O)C4=CC(O)=CC=C34)=C2)OC(C1O)C(O)=O-3.68682676972796183.19016794866103Ellagic acidShow Entry
Urolithin A-8-O-glucuronide 3-hydroxy-urolithin-8-glucuronidePHUB0013931393404.074346715C19H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)oxyoxane-2-carboxylic acid; 3,8-dihydroxy-urolithin 8-glucuronide; urolithin A-glucuronideKXBXNRJGUDTJQS-FDQIELQPSA-N1365982-52-0(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid404.3271.87e+00 g/l0.56-2.33InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m1/s1O[C@H]1[C@H](O)[C@@H](OC2=CC=C3C(OC(=O)C4=C3C=CC(O)=C4)=C2)O[C@H]([C@@H]1O)C(O)=O-3.68682676972796183.190167948661028Ellagic acidShow Entry
Urolithin B 3-hydroxy-urolithinPHUB0013941394212.047344118C13H8O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3-hydroxy-6H-benzo[c]chromen-6-one; 3-hydroxy-urolithin; monohydroxy-dibenzopyran-6-oneWXUQMTRHPNOXBV-UHFFFAOYSA-N1139-83-93-hydroxy-6H-benzo[c]chromen-6-one212.2041.45e-01 g/l2.65-3.17InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14HOC1=CC2=C(C=C1)C1=C(C=CC=C1)C(=O)O2-7.0503802450174177.67363835878753Ellagic acidShow Entry
Urolithin B-3-glucuronide urolithin-3-glucuronidePHUB0013951395388.079432095C19H16O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid; urolithin B-3-O-glucuronide; urolithin-B-glucuronideMHBWCULXQBVPQT-KSPMYQCISA-N823806-74-2(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid388.3281.56e+00 g/l0.52-2.40InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=CC=CC=C2C(=O)O3)O[C@@H]([C@H]1O)C(O)=O-3.68682676972796183.1869048816173247Ellagic acidShow Entry
Urolithin C 3,8,9-trihydroxy-urolithinPHUB0013961396244.037173358C13H8O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,8,9-trihydroxy-6H-benzo[c]chromen-6-one; 3,8,9-trihydroxy-urolithin; hydroxyurolithin A; trihydroxy-dibenzopyran-6-one; trihydroxyurolithinHHXMEXZVPJFAIJ-UHFFFAOYSA-N165393-06-63,8,9-trihydroxy-6H-benzo[c]chromen-6-one244.2023.89e-01 g/l2.26-2.80InChI=1S/C13H8O5/c14-6-1-2-7-8-4-10(15)11(16)5-9(8)13(17)18-12(7)3-6/h1-5,14-16HOC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1)C(=O)O2-6.4177924502075217.271662662636823Ellagic acidShow Entry
Urolithin C-3-glucuronide 8,9-dihydroxy-urolithin-3-glucuronidePHUB0013971397420.069261335C19H16O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)(2S,3S,4S,5R,6S)-6-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carbox; 8,9-dihydroxy-urolithin-3-glucuronide; Urolithin C-3-O-glucuronide; urolithin C-glucuronideDDAQYQCCOWZGDO-UHFFFAOYSA-N1268248-76-56-({8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid420.326InChI=1S/C19H16O11/c20-10-4-8-7-2-1-6(3-12(7)29-18(27)9(8)5-11(10)21)28-19-15(24)13(22)14(23)16(30-19)17(25)26/h1-5,13-16,19-24H,(H,25,26)OC1C(O)C(OC2=CC3=C(C=C2)C2=CC(O)=C(O)C=C2C(=O)O3)OC(C1O)C(O)=O-3.68682676972796183.187119629455068Ellagic acidShow Entry
Urolithin D 3,4,8,9-tetrahydroxy-urolithinPHUB0013981398260.032087978C13H8O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,4,8,9-tetrahydroxy-6H-benzo[c]chromen-6-one; 3,4,8,9-tetrahydroxy-urolithin; tetrahydroxy-dibenzopyran-6-oneNEZDQSKPNPRYAW-UHFFFAOYSA-N131086-98-13,4,8,9-tetrahydroxy-6H-benzo[c]chromen-6-one260.2014.20e-01 g/l1.93-2.79InChI=1S/C13H8O6/c14-8-2-1-5-6-3-9(15)10(16)4-7(6)13(18)19-12(5)11(8)17/h1-4,14-17HOC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O-4.6861324184763877.321175362451282Ellagic acidShow Entry
Urolithin D glucuronide Not AvailablePHUB0013991399Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)436.03208Ellagic acidShow Entry
Humulone Not AvailablePHUB0014001400362.209324066C21H30O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Availablehumulon; α-lupulic acidVMSLCPKYRPDHLN-OAQYLSRUSA-N26472-41-3(6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one362.466InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O-4.2430427898967464.4460456775548Beer4-DeoxyhumuloneShow Entry
4-Deoxyhumulone Not AvailablePHUB0014011401346.214409446C21H30O4Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableNQYBQBZOHCACCR-UHFFFAOYSA-N3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one346.4675.04e-02 g/l4.24-3.84InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O-4.6626445257038257.614550726665848HumuloneShow Entry
Xanthohumol Not AvailablePHUB0014021402354.146723808C21H22O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableORXQGKIUCDPEAJ-YRNVUSSQSA-N6754-58-1(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one354.4025.56e-03 g/l3.91-4.80InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1-4.8961907782592847.010896021723353BeerIsoxanthohumol / 8-Prenylnaringenin / 6-PrenylnaringeninShow Entry
Xanthohumol D Not AvailablePHUB0014031403370.141638428C21H22O6PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableIIWLGOCXDBSFCM-RMKNXTFCSA-N(2E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one370.4014.62e-02 g/l2.85-3.90InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC(O)C(C)=C)C(O)=C1-3.04908660054002927.354351776395359Show Entry
Xanthohumol C Not AvailablePHUB0014041404352.131073744C21H20O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableCVMUWVCGBFJJFI-RMKNXTFCSA-N(2E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one352.386InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2C=CC(C)(C)OC2=C1-4.6113689885346287.0807137119614145Show Entry
Xanthohumol B Not AvailablePHUB0014051405370.141638428C21H22O6PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableGUQGMEWOCKDLDE-AHKGRUIUSA-N(2E)-1-[(3R)-3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one370.4011.32e-02 g/l3.21-4.45InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+/t18-/m1/s1COC1=CC2=C(C[C@@H](O)C(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1-3.33265124867996187.341817914606983Show Entry
Xanthohumol E Not AvailablePHUB0014061406404.198759382C26H28O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableKTLUOAZICXGRRV-XYOKQWHBSA-N(2E)-1-[2,4-dihydroxy-7,7-dimethyl-3-(3-methylbut-2-en-1-yl)-7,8-dihydronaphthalen-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one404.5064.96e-03 g/l5.09-4.91InChI=1S/C26H28O4/c1-16(2)5-11-20-24(29)19-13-14-26(3,4)15-21(19)23(25(20)30)22(28)12-8-17-6-9-18(27)10-7-17/h5-10,12-14,27,29-30H,11,15H2,1-4H3/b12-8+CC(C)=CCC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C2CC(C)(C)C=CC2=C1O-6.3529478675734557.102440311775716Show Entry
Curcumin   CurcuminPHUB0014081408368.125988364C21H20O6PolyphenolsMiscellaneous polyphenolsNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesDiferaloylmethaneVFLDPWHFBUODDF-FCXRPNKRSA-N458-37-7(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione368.3855.75e-03 g/l3.62-4.81InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O-4.3552079178416959.08319712281597Curry powder / TurmericCurcumin glucuronide / Curcumin sulfate / Curcumin / hexahydrocurcumin glucuronideShow Entry
Curcumin glucuronide Curcumin glucuronidePHUB0014091409544.158076342C27H28O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesBNSAVBGHRVFVNN-XSCLDSQRSA-N544.509InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O-3.68682797606383653.1490481188483703CurcuminShow Entry
Curcumin sulfate Curcumin sulfatePHUB0014101410448.082803398C21H20O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesNEJVQQBBTRFOHB-FCXRPNKRSA-N{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid448.44InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1-4.394795420965676-2.200076324399044CurcuminShow Entry
trans-Resveratrol 3-O-glucuronide Not AvailablePHUB0014111411404.110732224C20H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableQWSAYEBSTMCFKY-OTPOQTMVSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid404.3718.29e-01 g/l1.31-2.69InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1O[C@H]1[C@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O-3.68682677156446253.135361544264777Resveratrol (trans-) / Piceid (trans-)Show Entry
trans-Resveratrol 3-O-sulfate Not AvailablePHUB0014121412308.03545928C14H12O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableResveratrol 3'-sulfate; Resveratrol 3'-sulfuric acid; Resveratrol 3'-sulphate; Resveratrol 3'-sulphuric acid; trans-Resveratrol 3'-sulfuric acid; trans-Resveratrol 3'-sulphate; trans-Resveratrol 3'-sulphuric acid; trans-Resveratrol-3-O-β-sulfate; trans-Resveratrol-3-sulfateDULQFFCIVGYOFH-OWOJBTEDSA-N{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid308.31.44e-01 g/l0.65-3.33InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+OC1=CC=C(\C=C\C2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1-6.450100726141477-2.1264615042099537Resveratrol (trans-) / Piceid (trans-)Show Entry
Dihydro-resveratrol-3-O-glucuronide Not AvailablePHUB0014131413406.126382288C20H22O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableNXXGJRZWYCYPCB-UHFFFAOYSA-N3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid406.387InChI=1S/C20H22O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-9,15-18,20-25H,1-2H2,(H,26,27)OC1C(O)C(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)OC(C1O)C(O)=O-3.68682677058306443.1748750149404086Dihydro-resveratrol / Resveratrol (trans-)Show Entry
Dihydro-resveratrol-3-O-sulfate Not AvailablePHUB0014141414310.051109345C14H14O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableKAVKAZLSONPCRU-UHFFFAOYSA-N{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid310.32InChI=1S/C14H14O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h3-9,15-16H,1-2H2,(H,17,18,19)OC1=CC=C(CCC2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1-5.442613450803563-1.9974668494815457Dihydro-resveratrol / Resveratrol (trans-)Show Entry
Pyrogallol-2-O-sulfate Not AvailablePHUB0014161416205.988509087C6H6O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolites(2,6-dihydroxyphenyl)oxidanesulfonic acidXADBYTWTQXSBAF-UHFFFAOYSA-N(2,6-dihydroxyphenyl)oxidanesulfonic acid206.17InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)OC1=CC=CC(O)=C1OS(O)(=O)=O-4.115842804420492-2.5922119284051197PyrogallolShow Entry
Capsaicin Not AvailablePHUB0014171417305.199093733C18H27NO3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableYKPUWZUDDOIDPM-SOFGYWHQSA-N(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide305.4188.41e-03 g/l3.80-4.56InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1-1.42010078173715839.92869171622554Bell pepper (Capsicum annuum, mild varieties) / Hot chili (Capsicum annuum, C. frutescens) / PaprikaShow Entry
Delphinidin Not AvailablePHUB0014181418303.049929114C15H11O7PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableJKHRCGUTYDNCLE-UHFFFAOYSA-O3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium303.2457.08e-02 g/l2.07-3.68InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1-5.87144176251558755.982811040304167Blackcurrant / Blueberry / Grapes / Pomegranate / Red raspberry / Red wineDelphinidin glucuronide / DelphinidinShow Entry
Petunidin   Not AvailablePHUB0014191419317.065579179C16H13O7PolyphenolsFlavonoidsAnthocyanins(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)AFOLOMGWVXKIQL-UHFFFAOYSA-O2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium317.2724.16e-02 g/l2.43-3.93InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1COC1=CC(=CC(O)=C1O)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2-4.9129467428646875.993087935324707Blueberry / Grapes / Red winePetunidin glucuronide / PetunidinShow Entry
Malvidin-3-O-glucoside Not AvailablePHUB0014201420493.134052665C23H25O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium(1+); 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl β-D-glucopyranoside; enin; Malvidin 3-glucoside; malvidin 3-O-β-D-glucosidePXUQTDZNOHRWLI-OXUVVOBNSA-O7228-78-65,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium493.443.70e-01 g/l1.30-3.16InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-2.98109237992802626.3829279988198975Blueberry / Grapes / Red raspberry / Red wine / White wineSyringic acid-4-O-glucuronide / Syringic acid / Malvidin / Malvidin 3-O-glucoside / Malvidin-3-O-glucosideShow Entry
Mangiferin Not AvailablePHUB0014211421422.0849114C19H18O11PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol; Alpizarin; Aphloiol; Chinomin; Hedysarid AEDDIBAIWPIIBD-ZJKJAXBQSA-N4773-96-01,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one422.3425.02e+00 g/l-0.09-1.92 InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1 [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O-2.9791926269438516.9773522258090885MangoShow Entry
Isomangiferin Not AvailablePHUB0014221422422.0849114C19H18O11PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available4-Glucosyl-1,3,6,7-tetrahydroxyxanthone; 4-β-D-Glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one CDYBOKJASDEORM-HBVDJMOISA-N24699-16-91,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one422.3425.06e+00 g/l-0.13-1.92 InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1cc(O)c(O)cc1c2=O-2.97919262926542237.002617793909583MangoShow Entry
Homomangiferin Not AvailablePHUB0014231423436.100561464C20H20O11PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableHDPSXKXQSOVYLL-DTINPEIOSA-N1,6,7-trihydroxy-3-methoxy-2-[(3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one436.3692.98e+00 g/l0.01-2.16InChI=1S/C20H20O11/c1-29-10-4-11-13(15(24)6-2-7(22)8(23)3-9(6)30-11)17(26)14(10)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12?,16-,18+,19-,20?/m1/s1COC1=CC2=C(C(O)=C1C1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1=C(O2)C=C(O)C(O)=C1-2.97919262769486977.387917961428147MangoShow Entry
m-Trigallic acid Not AvailablePHUB0014241424474.043440511C21H14O13PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableQUXNYZHQBWMPNX-UHFFFAOYSA-N3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoic acid474.336.52e-02 g/l2.76-3.86InChI=1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30)OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)=C1-4.771491780994763.9120334673285067Show Entry
Glucogallin Not AvailablePHUB0014251425332.074346715C13H16O10PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available1-O-galloyl-β-D-glucoseGDVRUDXLQBVIKP-HQHREHCSSA-N(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoate332.2612.21e+01 g/l-1.27-1.18InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.98109382387983068.08270189454248Show Entry
Myricetin 3-O-glucuronide Not AvailablePHUB0014261426494.06965526C21H18O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)MBWOCQLTCWTIJE-ZUGPOPFOSA-N(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid494.3612.80e+00 g/l1.38-2.25InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]([C@H]1O)C(O)=O-3.955022422962022.591004965037832MyricetinShow Entry
Myricetin 5-O-glucuronide Not AvailablePHUB0014271427494.06965526C21H18O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)XGWJLEVLXQJUCL-JENRNSKYSA-N(2S,3S,4S,5R,6S)-6-{[3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid494.3612.38e+00 g/l1.11-2.32InChI=1S/C21H18O14/c22-6-3-9-11(10(4-6)34-21-17(30)14(27)16(29)19(35-21)20(31)32)13(26)15(28)18(33-9)5-1-7(23)12(25)8(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=CC(O)=C2)O[C@@H]([C@H]1O)C(O)=O-3.954846982794672.6660709001936493MyricetinShow Entry
Myricetin 7-O-glucuronide Not AvailablePHUB0014281428494.06965526C21H18O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)VNDJCGMKSHKEIZ-JENRNSKYSA-N(2S,3S,4S,5R,6S)-6-{[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid494.3612.19e+00 g/l1.07-2.35InChI=1S/C21H18O14/c22-7-3-6(33-21-17(30)14(27)16(29)19(35-21)20(31)32)4-10-11(7)13(26)15(28)18(34-10)5-1-8(23)12(25)9(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=C2)O[C@@H]([C@H]1O)C(O)=O-3.95482743034829152.720205441375463MyricetinShow Entry
Sinapic acid O-glucuronide Not AvailablePHUB0014301430400.100561464C17H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsYAIVMBWMHPRYKU-VKAIBYOUSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid400.3363.41e+00 g/l-0.01-2.07InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O-3.68690633645212843.1420615446523024Sinapic acidShow Entry
Sinapic acid-O-sulfate 3',5'-Dimethoxy-cinnamic acid-4'-sulfatePHUB0014311431304.02528852C11H12O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsLAHUBJBDDCZJTK-ONEGZZNKSA-Nsulfo (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate304.272.93e-01 g/l0.18-3.02InChI=1S/C11H12O8S/c1-17-8-5-7(6-9(18-2)11(8)13)3-4-10(12)19-20(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/b4-3+COC1=CC(\C=C\C(=O)OS(O)(=O)=O)=CC(OC)=C1O-4.607270779053683-2.4900309265113285Sinapic acid / Ferulic acid / Oat (Poly)phenols / Red grape pomace (Poly)phenolsShow Entry
Isoferulic acid-3'-O-glucuronide 4’-methoxycinnamic acid-3'-glucuronidePHUB0014321432370.08999678C16H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids4-methoxycinnamic acid-3-glucuronide; isoferulic acid-3-glucuronide; isoferulic acid-3'-glucuronideSHJZLGVIOYFHCB-MBAOVNHDSA-N1065272-10-7(2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid370.314.18e+00 g/l-0.23-1.95InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(\C=C\C(O)=O)C=C1-3.6868279779238652.963519929853911Coffee hydroxycinnamates / Caffeic acid / Orange flavanones / Hazelnut Flavan-3-ols / Cranberry (Poly)phenols / Coffee Chlorogenic acids / Red Raspberries Anthocyanins / Rosemary tea (poly)phenols / Globe artichoke (Poly)phenols / Yerba mate Chlorogenic acids / Grape (Poly)phenols / Orange (Poly)phenols / Oat (Poly)phenolsShow Entry
Dihydroisoferulic acid 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acidPHUB0014331433196.073558866C10H12O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3-hydroxy-4-methoxyphenyl)dihydrocinnamic acid; 3-(3-hydroxy-4-methoxyphenyl)propanoic acid; 3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid; 3-(3′-hydroxy-4′-methoxyphenyl)propionic acidZVIJTQFTLXXGJA-UHFFFAOYSA-N1135-15-53-(3-hydroxy-4-methoxyphenyl)propanoic acid196.2021.33e+00 g/l1.04-2.17InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)COC1=C(O)C=C(CCC(O)=O)C=C1-4.8908696960499963.952397858159392Coffee hydroxycinnamates / Hesperetin / Orange flavanones / Caffeic acid / Hesperidin / Coffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
Dihydroisoferulic acid-3'-glucuronide 3-(4'-methoxyphenyl)propanoic acid-3'-glucuronidePHUB0014341434372.105646844C16H20O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(4-methoxyphenyl)propanoic acid-3-glucuronide; 3-(4-methoxyphenyl)propionic acid-3-glucuronide; 3-(4'-Methoxyphenyl)propionic acid-3'-O-glucuronide; Dihydroisoferulic acid-3'-glucuronide; Dihydroisoferulic acid-3'-O-glucuronideSYLIYWIQUHQCPY-UHFFFAOYSA-N1187945-72-7372.326InChI=1S/C16H20O9/c1-7-2-3-8(4-5-10(17)18)6-9(7)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-3,6,11-14,16,19-21H,4-5H2,1H3,(H,17,18)(H,22,23)COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(CCC(O)=O)C=C1Coffee hydroxycinnamates / Hesperetin / Caffeic acid / Orange flavanones / Coffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
Dihydroferulic acid-4'-O-glucuronide 3-(3'-methoxyphenyl)propanoic acid-4'-glucuronidePHUB0014351435372.105646844C16H20O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3-methoxyphenyl)propionic acid-4-glucuronide; 3-(3-Methoxyphenyl)propionic acid-4-O-glucuronide; dihydroferulic acid-4-glucuronide; Dihydroferulic acid-4-O-glucuronideKYERCTIKYSSKPA-JHZZJYKESA-N86321-28-0(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid372.3264.96e+00 g/l-0.24-1.88InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(CCC(O)=O)=C1-3.68682797605733773.045350255368854Coffee hydroxycinnamates / Caffeic acid / Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Ferulic acidShow Entry
Dihydroferulic acid-4'-sulfate 3-(3'-methoxyphenyl)propanoic acid-4'-sulfatePHUB0014361436276.0303739C10H12O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3-methoxyphenyl)propanoic acid-4-sulfate; 3-(3-Methoxyphenyl)propionic acid-4-sulfate; 3-(3'-methoxyphenyl)propionic acid-4'-sulfate; Dihydroferulic acid-4-O-sulfate; dihydroferulic acid-4-sulfateUMCDODPBPQMWQP-UHFFFAOYSA-N86321-33-73-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid276.265.81e-01 g/l-0.55-2.68InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1-4.918530632378048-2.181845359710304Coffee hydroxycinnamates / Caffeic acid / Orange flavanones / Black tea Flavan-3-ols / Ferulic acid / Coffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
4-Methylumbelliferone glucuronide Not AvailablePHUB0014381438352.079432095C16H16O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesCoumarins & Furanocoumarins metabolitesNot AvailableARQXEQLMMNGFDU-JHZZJYKESA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-ylidene)oxy]oxane-2-carboxylic acid352.2955.79e+00 g/l-0.22-1.78InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1[H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.6868267697279522.9729717846538066Show Entry
4-Methylumbelliferone sulfate Not AvailablePHUB0014391439256.004159152C10H8O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesCoumarins & Furanocoumarins metabolitesNot AvailableFUYLLJCBCKRIAL-UHFFFAOYSA-N(4-methyl-2-oxochromen-7-yl)oxidanesulfonic acid256.233.42e-01 g/l-0.23-2.87InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2-6.950925780746796-2.3172372512717563Show Entry
Homovanillyl alcohol Not AvailablePHUB0014401440168.078644246C9H12O3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available(4-Hydroxy-3-methoxyphenyl)ethanolXHUBSJRBOQIZNI-UHFFFAOYSA-N2380-78-14-(2-hydroxyethyl)-2-methoxyphenol168.1921.16e+01 g/l0.95-1.16InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3COC1=C(O)C=CC(CCO)=C1-2.41038918657883810.185383789635116Olive oil / Olive, greenHomovanillyl alcohol-4′-O-β-glucuronideShow Entry
Syringic acid-4-O-glucuronide 3,5-Dimethoxy-hydroxybenzoic acid-4-glucuronidePHUB0014431443374.0849114C15H18O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsWOGNQDHJFYPQMD-YGMDGNCASA-N(2S,3S,4S,5R,6S)-6-[(4-carboxy-2,6-dimethoxyphenylidene)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid374.2988.39e+00 g/l-0.63-1.65InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1[H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.6868291994843892.858659877208506Malvidin-3-O-glucoside / Green tea Flavan-3-olsShow Entry
Dihydrocapsaicin Not AvailablePHUB0014451445307.214743798C18H29NO3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableXJQPQKLURWNAAH-UHFFFAOYSA-NN-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide307.4341.44e-02 g/l4.56-4.33InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1-1.4198503158714179.928691783033129Bell pepper (Capsicum annuum, mild varieties) / Hot chili (Capsicum annuum, C. frutescens)Show Entry
Homocapsaicin Not AvailablePHUB0014461446319.214743798C19H29NO3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableJKIHLSTUOQHAFF-VQHVLOKHSA-N(7E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide319.4454.47e-03 g/l4.43-4.85InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+COC1=CC(CNC(=O)CCCCC\C=C\C(C)C)=CC=C1O-1.41985441694044019.928691031979335Hot chili (Capsicum annuum, C. frutescens)Show Entry
Coffee hydroxycinnamates Not AvailablePHUB0014471447PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableIsoferulic acid-3'-O-glucuronide / Dihydroisoferulic acid / Dihydroisoferulic acid-3'-glucuronide / Dihydroferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-sulfate / Dihydroferulic acid / Ferulic acid-4'-sulfate / Dihydrocaffeic acid-3'-O-glucuronide / Isoferulic acid-3'-sulfate / Dihydrocaffeic acid-3-sulfate / Caffeic acid 3'-sulfate / caffeic acid-4-O-sulfateShow Entry
Amygdalin Not AvailablePHUB0014491449457.158410693C20H27NO11Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableAmygdaloside; Glucoprunasin; Mandelonitrile gentiobiosideXUCIJNAGGSZNQT-SWRVSKMJSA-N2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetonitrile457.4323.53e+01 g/l-1.29-1.11InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1[H]C(O[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)(C#N)C1=CC=CC=C1-2.98108342232240111.908818353210288Almond / apple seeds / Apricot kernel / Cherry pit / Peach pit / Plum kernelShow Entry
Linamarin Not AvailablePHUB0014501450247.105587271C10H17NO6Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableManihotoxin; PhaseolunatinQLTCHMYAEJEXBT-ZEBDFXRSSA-N554-35-82-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanenitrile247.2476.68e+01 g/l-1.15-0.57InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(C)(C)C#N)[C@]1([H])O-2.981084249737892712.208435937637256Cassava / Flaxseed / linseedShow Entry
Hesperalin Not AvailablePHUB0014511451268.154334613C14H22NO4Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableIXSHJXHXZYUCPK-UHFFFAOYSA-N[2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium268.3328.03e-03 g/l-1.53-4.58InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1COC1=C(OC)C=C(C=C1)C(=O)OCC[N+](C)(C)C-4.605333082800418RapeseedShow Entry
4-Hydroxybenzoylcholine Not AvailablePHUB0014521452224.128119864C12H18NO3Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableBAPAICNRGIBFJT-UHFFFAOYSA-O{2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium224.2795.75e-02 g/l-2.16-3.66InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1-5.0192063219892684.477770935659156RapeseedShow Entry
Malvidin Not AvailablePHUB0014551455331.081229243C17H15O7PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableKZMACGJDUUWFCH-UHFFFAOYSA-O3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium331.2992.30e-02 g/l2.58-4.20InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O-4.6121569098931245.988279410536375Malvidin glucuronide / MalvidinShow Entry
Phloretin 2'-xyloglucoside Phloretin 2′-xyloglucosidePHUB0014561456568.17920571C26H32O14PolyphenolsFlavonoidsDihydrochalconesNot AvailableNot AvailableNot AvailablePhloretin 2′-O-xyloglucoside; Phloretin-2'-xylosyl-glucoside; Phloretin-2′-(2′′-xylosyl)glucoside; Phloretin-2′-O-(2′′-O-xylosyl)glucosideZPVXZDCYCDBKAJ-NCMRLHFPSA-N1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one568.5282.78e+00 g/l-0.29-2.31InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O-2.98114349228949047.869740079285222Apple / Apple cider / Apple juiceShow Entry
beta-Ionone Not AvailablePHUB0014571457192.151415264C13H20OTerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot Availableβ-iononePSQYTAPXSHCGMF-BQYQJAHWSA-N79-77-6(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one192.3021.04e-01 g/l4.11-3.27InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+CC(=O)\C=C\C1=C(C)CCCC1(C)C-4.686370811243441519.705359453281254ApricotShow Entry
Prunasin Not AvailablePHUB0014581458295.105587271C14H17NO6N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available(R)-mandelonitrile beta-D-glucopyranoside; prulaurasinZKSZEJFBGODIJW-MXNNCRBYSA-N138-53-42-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile295.2912.82e+01 g/l-0.56-1.02InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1OC[C@H]1O[C@@H](OC(C#N)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.98108426501860812.207108673947591Apricot kernel / Cherry pitShow Entry
delta-5,24-Stigmastadienol Not AvailablePHUB0014591459412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot AvailableYYLFLRIUDMIWTD-JUTJDYIZSA-N(7S,9aR,11aR)-1-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol412.7022.65e-04 g/l6.86-6.19InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1CCC(CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)=C(C)C-1.39724377029262918.20428950550382ApricotShow Entry
Linustatin Not AvailablePHUB0014601460409.158410693C16H27NO11Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableLinamarin gentiobiosideFERSMFQBWVBKQK-CXTTVELOSA-N72229-40-42-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propanenitrile409.3881.02e+02 g/l-1.87-0.60InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1CC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N-2.98108342232240111.909485677702325Flaxseed / linseedShow Entry
Lotaustralin Not AvailablePHUB0014611461261.121237336C11H19NO6Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableButanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-, (R)-WEWBWVMTOYUPHH-UUFBCVLASA-N534-67-8(2S)-2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile261.2746.23e+01 g/l-0.88-0.62InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11+/m1/s1[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@@](C)(CC)C#N)[C@]1([H])O-2.981084251025669712.208421962208213Cassava / Flaxseed / linseedShow Entry
Neolinustatin Not AvailablePHUB0014621462423.174060758C17H29NO11Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableWOSYVGNDRYBQCQ-BARGLTKPSA-N72229-42-6(2R)-2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile423.4157.59e+01 g/l-1.63-0.75InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1CC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N-2.98108342232240111.909478656385419Flaxseed / linseedShow Entry
13-Hydroxylupanine Not AvailablePHUB0014641464264.183778021C15H24N2O2N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot Available13-HydroxylupinineJVYKIBAJVKEZSQ-RKQHYHRCSA-N15358-48-2(1R,2R,9R,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one264.3699.52e+00 g/l0.96-1.44InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1O[C@H]1CCN2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C19.23480880642470215.16945581161129White lupin beansShow Entry
lupanine Not AvailablePHUB0014651465248.188863401C15H24N2ON-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot Available2-oxosparteineJYIJIIVLEOETIQ-XDQVBPFNSA-N550-90-3(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one248.376.09e+00 g/l2.34-1.61InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C39.75154362875031White lupin beansShow Entry
lupinine Not AvailablePHUB0014671467169.146664236C10H19NON-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableHDVAWXXJVMJBAR-VHSXEESVSA-N486-70-4[(1R,9aR)-octahydro-1H-quinolizin-1-yl]methanol169.2685.32e+01 g/l1.54-0.50InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1[H][C@]12CCCCN1CCC[C@H]2CO9.87875266050075115.422513757737132White lupin beansShow Entry
Multiflorine Not AvailablePHUB0014681468246.173213336C15H22N2ON-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableHQSKZPOVBDNEGN-CXTZMWEQSA-N529-80-6(1R,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one246.3544.87e+00 g/l1.21-1.70InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11?,12?,14-,15+/m0/s1[H][C@@]12CCCCN1C[C@H]1C[C@H]2CN2C=CC(=O)C[C@]12[H]9.77851585387711519.42117569488191White lupin beansShow Entry
Sparteine Not AvailablePHUB0014691469234.209598845C15H26N2N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailablelupinidineSLRCCWJSBJZJBV-ZQDZILKHSA-N90-39-1(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane234.3879.31e-01 g/l2.98-2.40InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C29.16023077227616White lupin beansShow Entry
Alanine-betaxanthin Not AvailablePHUB0014701470282.085186179C12H14N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableXZPOAQOHKACLJQ-XUJQLLKGSA-N(2S,4E)-4-[(2Z)-2-[(1-carboxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid282.2524.19e-01 g/l0.79-2.83InChI=1S/C12H14N2O6/c1-6(10(15)16)13-3-2-7-4-8(11(17)18)14-9(5-7)12(19)20/h2-4,6,9,14H,5H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b7-2-,13-3-/t6?,9-/m0/s1CC(\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O8.7530639592148651.6267077665329754Swiss chardShow Entry
Proline-isobetaxanthin Not AvailablePHUB0014711471308.100836243C14H16N2O6N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableIsoindicaxanthinRJIIQBYZGJSODH-MNOVXSKESA-N(1Z,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium-2-carboxylate308.292.06e-01 g/l-1.02-3.24InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11+/m1/s1OC(=O)[C@H]1C\C(=C/C=[N+]2/CCC[C@H]2C([O-])=O)C=C(N1)C(O)=O1.267621957400523.0557610656876015Show Entry
Dopa-betaxanthin Not AvailablePHUB0014721472390.106315548C18H18N2O8N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableDopaxanthinYSNPSKZBOQYUHH-CUZZQJLESA-N71199-31-0(2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid390.3481.07e-01 g/l1.99-3.56InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11?,13-/m0/s1OC(=O)C(CC1=CC(O)=C(O)C=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O8.2245062189947171.4885372640174597Show Entry
Serine-betaxanthin Not AvailablePHUB0014731473298.080100799C12H14N2O7N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableFPSPMXPRFYBHKR-RWQNULSYSA-N(4E)-4-[(2Z)-2-[(1-carboxy-2-hydroxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid298.2515.71e-01 g/l-0.20-2.72InChI=1S/C12H14N2O7/c15-5-9(12(20)21)13-2-1-6-3-7(10(16)17)14-8(4-6)11(18)19/h1-3,8-9,14-15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)/b6-1-,13-2-OCC(\N=C/C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O7.7634362068164651.5129385509061846Show Entry
2-Pentanone Not AvailablePHUB001474147486.073164942C5H10OMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot Available2-pentanone; Methyl propyl ketone; Pentan-2-oneXNLICIUVMPYHGG-UHFFFAOYSA-Npentan-2-one86.1342.95e+01 g/l0.87-0.47InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3CCCC(C)=O-7.27064170542018819.646713873667363BananaShow Entry
5-Hydroxyindole acetic acid Not AvailablePHUB0014751475191.058243154C10H9NO3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmine metabolitesNot Available5-HIAA; 5-Hydroxyindole-3-acetic acid; 5-hydroxyindoleacetic acidDUUGKQCEGZLZNO-UHFFFAOYSA-N2-(5-hydroxy-1H-indol-3-yl)acetic acid191.1861.80e+00 g/l1.28-2.03InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)OC(=O)CC1=CNC2=C1C=C(O)C=C2-5.5080183057693694.215990424188327SerotoninShow Entry
Gomphrenin III Not AvailablePHUB0014761476726.190833023C34H34N2O16N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availablebetanidin 6-O-(6′-O-E-feruloyl)-beta-glucosidePZVSGHKONASTEC-WPUGSIMNSA-N(1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate726.6445.23e-02 g/l1.48-4.17InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(C[C@@H](C([O-])=O)\[N+]4=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O-3.67896704158212232.4022619999785526Show Entry
Gomphrenin II Not AvailablePHUB0014771477696.180268338C33H32N2O15N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availablebetanidin 6-O-(6'-O-4-coumaroyl)-beta-glucosideDZZRFXSVXQHJLV-DOHUEXTKSA-N143022-02-0(1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate696.6185.15e-02 g/l1.30-4.16InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)/t20-,22-,25+,27+,28-,29+,33+/m0/s1O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(O)C=C3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)C3=C2)[C@@H]1O-3.67896704158212231.5489573049809597Show Entry
Isogomphrenin II Not AvailablePHUB0014781478696.180268338C33H32N2O15N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot Availableisobetanidin 6-O-(6'-O-4-coumaroyl)-beta-glucosideDZZRFXSVXQHJLV-IVBBOESRSA-N143062-65-1(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate696.6185.15e-02 g/l1.30-4.16InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)/t20-,22+,25-,27-,28+,29-,33-/m1/s1O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(O)C=C3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@@H](NC(=C4)C(O)=O)C(O)=O)C3=C2)[C@@H]1O-3.67896704158212231.5489573049809597Show Entry
Isogomphrenin III Not AvailablePHUB0014791479726.190833023C34H34N2O16N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailablePZVSGHKONASTEC-IZRHHKDJSA-N(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate726.6445.23e-02 g/l1.48-4.17InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21+,26-,28-,29+,30-,34-/m1/s1COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(C[C@@H](C([O-])=O)\[N+]4=C/C=C4\C[C@@H](NC(=C4)C(O)=O)C(O)=O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O-3.67896704158212232.4022619999785526Show Entry
Adenine Not AvailablePHUB0014801480135.054495181C5H5N5N-containing compoundsMiscellaneous N-containing compoundsPurines and pyrimidinesNot AvailableNot AvailableNot Available2-aminopurine; 6-Aminopurine; Angustmycin B; Vitamin B4GFFGJBXGBJISGV-UHFFFAOYSA-N73-24-57H-purin-6-amine135.131.15e+01 g/l-0.38-1.07InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)NC1=C2NC=NC2=NC=N13.664239350972610310.293436398909257Tea leafShow Entry
resveratrol-3-O-glucuronide Not AvailablePHUB0014811481404.110732224C20H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-car; trans-resveratrol-3-O-β-D-glucuronideQWSAYEBSTMCFKY-OWOJBTEDSA-N3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid404.3718.29e-01 g/l1.31-2.69InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+[H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C1=CC=C(O)C=C1-3.68682677156446253.135361544264777Piceid (trans-)Show Entry
trans-resveratrol-5-O-glucuronide Not AvailablePHUB0014821482404.110732224C20H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Availableresveratrol-5-O-glucuronideIUVMHVVQINFMDH-OWOJBTEDSA-N3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid404.371InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-18-16(24)15(23)17(19(25)26)29-20(18)27/h1-9,15-18,20-24,27H,(H,25,26)/b2-1+OC1C(OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)OC(C(O)C1O)C(O)=O-3.68682677156446253.135361544264777Resveratrol (trans-) / Piceid (trans-)Show Entry
trans-Resveratrol-4'-O-glucuronide Not AvailablePHUB0014831483404.110732224C20H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableResveratrol-4′-O-glucuronideCDEBVTGYVFHDMA-OWOJBTEDSA-N6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid404.3717.31e-01 g/l1.44-2.74InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+[H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1-3.68682676138331943.2601831178039555Resveratrol (trans-) / Piceid (trans-)Show Entry
resveratrol-4′-O-sulfate Not AvailablePHUB0014841484308.03545928C14H12O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableResveratrol 4'-sulfate; Resveratrol 4'-sulfuric acid; Resveratrol 4'-sulphate; Resveratrol 4'-sulphuric acid; trans-Resveratrol 4'-sulfuric acid; trans-Resveratrol 4'-sulphate; trans-Resveratrol 4'-sulphuric acid; trans-Resveratrol-4′-sulfateKOTTWDFKZULRPN-OWOJBTEDSA-N{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid308.31.34e-01 g/l0.65-3.36InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+OC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1-6.178025730951873-2.1090043031520613Resveratrol (trans-)Show Entry
resveratrol sulfoglucuronide Not AvailablePHUB0014851485484.068C20H20O12SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableResveratrol (trans-)Show Entry
trans-Resveratrol-3,5-disulfate Not AvailablePHUB0014861486387.992274314C14H12O9S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableAUJFEUYHBMJMOQ-OWOJBTEDSA-N{3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid388.367.62e-02 g/l-0.84-3.71InChI=1S/C14H12O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1-6.450100899206635-2.740966089508562Resveratrol (trans-) / Piceid (trans-)Show Entry
trans-Resveratrol-3,4′-disulfate Not AvailablePHUB0014871487387.992274314C14H12O9S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableDHYDAGFKCXRMSL-OWOJBTEDSA-N{3-hydroxy-5-[(1E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid388.366.74e-02 g/l-0.87-3.76InChI=1S/C14H12O9S2/c15-12-7-11(8-14(9-12)23-25(19,20)21)2-1-10-3-5-13(6-4-10)22-24(16,17)18/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+OC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=C1-6.542670022098983-2.493510525686878Resveratrol (trans-) / Piceid (trans-)Show Entry
trans-Resveratrol-3,4′,5-trisulfate Not AvailablePHUB0014881488467.949089348C14H12O12S3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailablePTXZZWAYVALFLP-OWOJBTEDSA-N[3-(sulfooxy)-5-[(1E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl]oxidanesulfonic acid468.421.00e-01 g/l-1.44-3.67InChI=1S/C14H12O12S3/c15-27(16,17)24-12-5-3-10(4-6-12)1-2-11-7-13(25-28(18,19)20)9-14(8-11)26-29(21,22)23/h1-9H,(H,15,16,17)(H,18,19,20)(H,21,22,23)/b2-1+OS(=O)(=O)OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1-2.9083648677775504Resveratrol (trans-)Show Entry
Dihydro-resveratrol-trisulfate Not AvailablePHUB0014891489469.965C14H14O12S3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available470.449Resveratrol (trans-)Show Entry
Resveratrol ribosyl sulfate Not AvailablePHUB0014901490440.078C19H20O10SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available440.421Resveratrol (trans-)Show Entry
Dihydro-resveratrol-3,5-diglucuronide Not AvailablePHUB0014911491582.158470266C26H30O15Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableDihydro-resveratrol-diglucuronideOEXWEIIGDTVNEE-UHFFFAOYSA-N582.511InChI=1S/C26H30O15/c27-12-5-3-10(4-6-12)1-2-11-7-13(38-25-19(32)15(28)17(30)21(40-25)23(34)35)9-14(8-11)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h3-9,15-22,25-33H,1-2H2,(H,34,35)(H,36,37)OC1C(O)C(OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(CCC3=CC=C(O)C=C3)=C2)OC(C1O)C(O)=OResveratrol (trans-)Show Entry
Dihydro-resveratrol-sulfoglucuronide Not AvailablePHUB0014921492486.083C20H22O12SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available486.447Resveratrol (trans-)Show Entry
5-methoxyresveratrol-3-O-β-glucoside Not AvailablePHUB0014931493404.147117733C21H24O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableQWNSYPOHQWFMNS-NSCUHMNNSA-N2-(hydroxymethyl)-6-{3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxane-3,4,5-triol404.4155.75e-01 g/l1.12-2.85InChI=1S/C21H24O8/c1-27-15-8-13(3-2-12-4-6-14(23)7-5-12)9-16(10-15)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(\C=C\C2=CC=C(O)C=C2)=C1-2.98109234373056968.99586449070645Resveratrol (trans-)Show Entry
5-methoxyresveratrol-3-O-sulfate Not AvailablePHUB0014941494322.051109345C15H14O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableSHICKYNMWBEYKG-NSCUHMNNSA-N{3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenyl}oxidanesulfonic acid322.334.81e-02 g/l0.84-3.83InChI=1S/C15H14O6S/c1-20-14-8-12(9-15(10-14)21-22(17,18)19)3-2-11-4-6-13(16)7-5-11/h2-10,16H,1H3,(H,17,18,19)/b3-2+COC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(O)C=C2)=C1-4.842754325418346-2.0396860971153354Resveratrol (trans-)Show Entry
Dihydro-resveratrol-disulfate Not AvailablePHUB0014951495390.007924379C14H14O9S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableKSFBJARIUJOGSM-UHFFFAOYSA-N{3-[2-(4-hydroxyphenyl)ethyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid390.381.27e-01 g/l-0.94-3.49InChI=1S/C14H14O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h3-9,15H,1-2H2,(H,16,17,18)(H,19,20,21)OC1=CC=C(CCC2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1-5.4426136042234035-2.6420274260154226Resveratrol (trans-)Show Entry
Resveratrol-glucoside-phosphate-glycerol Not AvailablePHUB0014961496544.134577992C23H29O13PNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableHHGVITMJFMWHCT-MYCDQIJASA-N{[(2R,3S,4S,5R)-6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}(2,3-dihydroxypropoxy)phosphinic acid544.4462.90e-01 g/l-0.08-3.27InChI=1S/C23H29O13P/c24-10-17(27)11-33-37(31,32)34-12-19-20(28)21(29)22(30)23(36-19)35-18-5-3-13(4-6-18)1-2-14-7-15(25)9-16(26)8-14/h1-9,17,19-30H,10-12H2,(H,31,32)/b2-1+/t17?,19-,20-,21+,22-,23?/m1/s1[H]C(O)(CO)COP(O)(=O)OC[C@@]1([H])OC(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.96896476784836061.8908325638864545Resveratrol (trans-)Show Entry
Piceid-glucuronide Not AvailablePHUB0014971497566.164C26H30O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available566.508Resveratrol (trans-) / Piceid (trans-)Show Entry
Piceid-sulfate Not AvailablePHUB0014981498470.088C20H22O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available470.447Resveratrol (trans-) / Piceid (trans-)Show Entry
resveratrol-glucoside-phosphate Not AvailablePHUB0014991499470.097798559C20H23O11PNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableUFIDQDVCQBXLSP-OWOJBTEDSA-N[(6-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]phosphonic acid470.3672.08e-01 g/l0.67-3.36InChI=1S/C20H23O11P/c21-13-7-12(8-14(22)9-13)2-1-11-3-5-15(6-4-11)30-20-19(25)18(24)17(23)16(31-20)10-29-32(26,27)28/h1-9,16-25H,10H2,(H2,26,27,28)/b2-1+OC1C(COP(O)(O)=O)OC(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O-3.6493835242086221.2228791192960966Resveratrol (trans-)Show Entry
Lunularin LunularinPHUB0015001500214.099379691C14H14O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available3-(4-hydroxyphenethyl)phenol; 3,4'-dihydroxybibenzyl; 3,4'-dihydroxydihydrostilbene; 3,4'-ethylenebisphenolILEYXPCRQKRNIJ-UHFFFAOYSA-N37116-80-64-[2-(3-hydroxyphenyl)ethyl]phenol214.2649.67e-02 g/l3.05-3.35InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2OC1=CC=C(CCC2=CC=CC(O)=C2)C=C1-5.44260683954649959.881328640467686Resveratrol (trans-)Show Entry
3,4'-dihydroxy-trans-stilbene 3,4'-dihydroxy-trans-stilbenePHUB0015011501212.083729626C14H12O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available3,4′-Dihydroxystilbene; stilbene-3,4'-diolUFGKEFGYNRJIGO-SNAWJCMRSA-N62574-04-34-[(1E)-2-(3-hydroxyphenyl)ethenyl]phenol212.2484.07e-02 g/l3.28-3.72InChI=1S/C14H12O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10,15-16H/b5-4+OC1=CC=C(\C=C\C2=CC=CC(O)=C2)C=C1-6.4500938687797328.655242168646843Resveratrol (trans-)Show Entry
cis-Resveratrol-3-sulfate Not AvailablePHUB0015021502308.03545928C14H12O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableDULQFFCIVGYOFH-UPHRSURJSA-N{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid308.31.44e-01 g/l0.65-3.33InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1-OC1=CC=C(\C=C/C2=CC(OS(O)(=O)=O)=CC(O)=C2)C=C1-5.950100726141477-2.1264615041943813Resveratrol (trans-) / Resveratrol (cis-)Show Entry
cis-Resveratrol-4'-sulfate Not AvailablePHUB0015031503308.03545928C14H12O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableKOTTWDFKZULRPN-UPHRSURJSA-N{4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid308.31.34e-01 g/l0.65-3.36InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1-OC1=CC(\C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1-5.678025730951873-2.109004303146975Resveratrol (trans-) / Resveratrol (cis-)Show Entry
cis-Resveratrol-3-O-glucuronide Not AvailablePHUB0015041504404.110732224C20H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableQWSAYEBSTMCFKY-UPHRSURJSA-N3,4,5-trihydroxy-6-{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid404.3718.29e-01 g/l1.31-2.69InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-OC1C(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)OC(C(O)C1O)C(O)=O-3.68682677156446253.1353625575872637Resveratrol (trans-) / Resveratrol (cis-)Show Entry
cis-Resveratrol-4'-O-glucuronide Not AvailablePHUB0015051505404.110732224C20H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableCDEBVTGYVFHDMA-UPHRSURJSA-N6-{4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid404.3717.31e-01 g/l1.44-2.74InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-OC1C(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)OC(C(O)C1O)C(O)=O-3.68682676138331943.2601843077403645Resveratrol (trans-) / Resveratrol (cis-)Show Entry
Resveratroloside Not AvailablePHUB0015061506390.131467668C20H22O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available(E)-Resveratroloside; 3,5,4'-Trihydroxystilbene-4'-glucoside; trans-Resveratrol-4'-O-glucoside; trans-Resveratrol-4'-O-β-D-glucopyranosideQKKOJXGCIVBTNF-OWOJBTEDSA-N390.388InChI=1S/C20H22O8/c21-10-16-17(24)19(18(25)20(26)28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+OCC1OC(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1OResveratrol (trans-)Show Entry
Piceatannol-diglucuronide Not AvailablePHUB0015081508596.1377C26H28O16Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available596.4909PiceatannolShow Entry
Piceatannol-glucuronide Not AvailablePHUB0015091509420.1056C20H20O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available420.3668PiceatannolShow Entry
O-methyl piceatannol-monoglucuronide Not AvailablePHUB0015111511434.1213C21H22O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available434.3934PiceatannolShow Entry
O-methyl piceatannol-monosulfate Not AvailablePHUB0015121512338.046C15H14O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available338.3325PiceatannolShow Entry
piceatannol-disulfate Not AvailablePHUB0015131513403.9872C14H12O10S2 Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available404.3691PiceatannolShow Entry
Pterostilbene-glucuronide Not AvailablePHUB0015141514432.142032353C22H24O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableQMAWHLGOYBNGRJ-ONEGZZNKSA-N6-{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid432.4252.30e-01 g/l1.93-3.27InChI=1S/C22H24O9/c1-28-15-9-13(10-16(11-15)29-2)4-3-12-5-7-14(8-6-12)30-22-19(25)17(23)18(24)20(31-22)21(26)27/h3-11,17-20,22-25H,1-2H3,(H,26,27)/b4-3+[H]\C(=C(\[H])C1=CC(OC)=CC(OC)=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1-3.68682676138331943.2601845979084745PterostilbeneShow Entry
Pterostilbene sulfate Not AvailablePHUB0015151515336.066759409C16H16O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableFWVGGISSXZLGHW-ONEGZZNKSA-N{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl}oxidanesulfonic acid336.361.04e-02 g/l0.94-4.51InChI=1S/C16H16O6S/c1-20-15-9-13(10-16(11-15)21-2)4-3-12-5-7-14(8-6-12)22-23(17,18)19/h3-11H,1-2H3,(H,17,18,19)/b4-3+[H]\C(=C(\[H])C1=CC(OC)=CC(OC)=C1)C1=CC=C(OS(O)(=O)=O)C=C1-4.539344739117273-2.113380330982079PterostilbeneShow Entry
Mono-demethylated pterostilbene Not AvailablePHUB0015161516242.094294311C15H14O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableKUWZXOMQXYWKBS-NSCUHMNNSA-N3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol242.2742.41e-02 g/l3.08-4.00InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(O)=C1-4.8386644806534528.635714115937514PterostilbeneShow Entry
Mono-demethylated pterostilbene glucuronide Not AvailablePHUB0015171517418.126382288C21H22O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableHVYISRZGDXLKTJ-NSCUHMNNSA-N3,4,5-trihydroxy-6-{4-[(1E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid418.3984.92e-01 g/l1.59-2.93InChI=1S/C21H22O9/c1-28-15-9-12(8-13(22)10-15)3-2-11-4-6-14(7-5-11)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h2-10,16-19,21-25H,1H3,(H,26,27)/b3-2+COC1=CC(\C=C\C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=CC(O)=C1-3.68682676138331943.2601836965025504PterostilbeneShow Entry
Mono-demethylated pterostilbene sulfate Not AvailablePHUB0015181518322.051109345C15H14O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableQNPCDOZHPUBGPT-NSCUHMNNSA-N{4-[(1E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl}oxidanesulfonic acid322.334.51e-02 g/l0.96-3.85InChI=1S/C15H14O6S/c1-20-15-9-12(8-13(16)10-15)3-2-11-4-6-14(7-5-11)21-22(17,18)19/h2-10,16H,1H3,(H,17,18,19)/b3-2+COC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1-4.839721704796165-2.111199454674298PterostilbeneShow Entry
Mono-hydroxylated pterostilbene Not AvailablePHUB0015191519272.104858995C16H16O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableUQRBFXIUUDJHSN-ONEGZZNKSA-N4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol272.32.15e-02 g/l3.04-4.10InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+COC1=CC(\C=C\C2=CC(O)=C(O)C=C2)=CC(OC)=C1-4.5378625051784678.762700155139864PterostilbeneShow Entry
Mono-hydroxylated pterostilbene glucuronide Not AvailablePHUB0015201520448.136946973C22H24O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableLPRSJGJBLFALLO-ONEGZZNKSA-N6-{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid448.4243.49e-01 g/l1.59-3.11InChI=1S/C22H24O10/c1-29-13-7-12(8-14(10-13)30-2)4-3-11-5-6-16(15(23)9-11)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h3-10,17-20,22-26H,1-2H3,(H,27,28)/b4-3+COC1=CC(\C=C\C2=CC(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=CC(OC)=C1-3.6868279752815133.071607323395726PterostilbeneShow Entry
Mono-hydroxylated pterostilbene sulfate Not AvailablePHUB0015211521352.061674029C16H16O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableZFNUYNYEAPCTLK-ONEGZZNKSA-N{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenyl}oxidanesulfonic acid352.364.05e-02 g/l1.08-3.94InChI=1S/C16H16O7S/c1-21-13-7-12(8-14(10-13)22-2)4-3-11-5-6-16(15(17)9-11)23-24(18,19)20/h3-10,17H,1-2H3,(H,18,19,20)/b4-3+COC1=CC(\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)=CC(OC)=C1-4.539950161987815-2.2678465680497806PterostilbeneShow Entry
Mono-hydroxylated pterostilbene glucuronide sulfate Not AvailablePHUB0015221522528.0938C22H24O13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available528.4832PterostilbeneShow Entry
Pinostilbene Not AvailablePHUB0015231523242.094294311C15H14O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol; 3-methoxy-4',5-dihydroxy-trans-stilbene; 3-methoxyresveratrol; 3,4'-dihydroxy-5-methoxystilbene; Resveratrol monomethyl etherKUWZXOMQXYWKBS-NSCUHMNNSA-N3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol242.2742.41e-02 g/l3.08-4.00InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(O)=C1-4.8386644806534528.635714115937514PterostilbeneShow Entry
Hexanal Not AvailablePHUB0015241524100.088815006C6H12OMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot Available(e)-2-Hexanal; caproaldehyde; HexaldehydeJARKCYVAAOWBJS-UHFFFAOYSA-Nhexanal100.1614.49e+00 g/l2.37-1.35InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3CCCCCC=O-6.94430597213075217.931132092538434BananaShow Entry
Isoamyl acetate Not AvailablePHUB0015251525130.099379691C7H14O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot Available3-Methyl-1-butyl acetate; Isopentyl acetateMLFHJEHSLIIPHL-UHFFFAOYSA-N3-methylbutyl acetate130.1872.06e+00 g/l2.36-1.80InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3CC(C)CCOC(C)=O-6.993831859009882BananaShow Entry
Isoamyl isobutyrate Not AvailablePHUB0015261526158.13067982C9H18O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot Available3-Methylbutyl 2-methylpropanoate; Isoamyl 2-methylpropanoate; Isopentyl 2-methylpropanoateVFTGLSWXJMRZNB-UHFFFAOYSA-N3-methylbutyl 2-methylpropanoate158.2418.90e-01 g/l2.89-2.25InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3CC(C)CCOC(=O)C(C)C-7.065525013374948BananaShow Entry
Butyl butyrate Not AvailablePHUB0015271527144.115029755C8H16O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot Availablen-butyl butanoateXUPYJHCZDLZNFP-UHFFFAOYSA-Nbutyl butanoate144.2141.36e+00 g/l2.82-2.02InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3CCCCOC(=O)CCC-7.032619365198107BananaShow Entry
Butyl acetate Not AvailablePHUB0015281528116.083729626C6H12O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableButyl ethanoateDKPFZGUDAPQIHT-UHFFFAOYSA-Nbutyl acetate116.165.63e+00 g/l1.84-1.31InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3CCCCOC(C)=O-6.9938118593509175BananaShow Entry
trans-Resveratrol-2-C-β-D-/4'-O-β-D-diglucuronide Not AvailablePHUB0015301530580.142820202C26H28O15Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableWCAPHBGQINUWGZ-DAFODLJHSA-N580.495InChI=1S/C26H28O15/c27-11-7-10(14(13(28)8-11)21-17(31)15(29)18(32)22(40-21)24(35)36)4-1-9-2-5-12(6-3-9)39-26-20(34)16(30)19(33)23(41-26)25(37)38/h1-8,15-23,26-34H,(H,35,36)(H,37,38)/b4-1+OC1C(OC2=CC=C(\C=C\C3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3)C=C2)OC(C(O)C1O)C(O)=OPiceid (trans-)Show Entry
trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide Not AvailablePHUB0015311531580.142820202C26H28O15Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableZUHUOLQQDUSSHQ-DAFODLJHSA-N580.495InChI=1S/C26H28O15/c27-11-5-2-9(3-6-11)1-4-10-7-12(39-26-20(34)16(30)19(33)23(41-26)25(37)38)8-13(28)14(10)21-17(31)15(29)18(32)22(40-21)24(35)36/h1-8,15-23,26-34H,(H,35,36)(H,37,38)/b4-1+OC1C(OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)OC(C(O)C1O)C(O)=OPiceid (trans-)Show Entry
dihydro-piceid Not AvailablePHUB0015321532392.147117733C20H24O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableGMYAXWBDOODSNF-UHFFFAOYSA-N2-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol392.4047.92e-01 g/l0.62-2.70InChI=1S/C20H24O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h3-9,16-26H,1-2,10H2OCC1OC(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1O-2.9810923437263339.45148171799455Piceid (trans-)Show Entry
resveratrol-sulfate Not AvailablePHUB0015331533308.0355C14H12O6S Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available308.3065Piceid (trans-)Show Entry
Dihydro-resveratrol sulfate Not AvailablePHUB0015341534310.0511C14H14O6S Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available310.3224Piceid (trans-) / Dihydro-resveratrol / Resveratrol (trans-)Show Entry
Dihydro-resveratrol-glucuronide Not AvailablePHUB0015351535406.1264C20H22O9 Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available406.3833Dihydro-resveratrol / Resveratrol (trans-)Show Entry
trans-deoxyrhapontigenin-3-O-β-d-glucuronide Not AvailablePHUB0015361536418.126382288C21H22O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableZZMHKHZZOZCSGX-NSCUHMNNSA-N3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid418.3985.29e-01 g/l1.57-2.90InChI=1S/C21H22O9/c1-28-14-6-4-11(5-7-14)2-3-12-8-13(22)10-15(9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h2-10,16-19,21-25H,1H3,(H,26,27)/b3-2+[H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C1=CC=C(OC)C=C1-3.68682677156446253.1353618053377543DeoxyrhapontinShow Entry
trans-deoxyrhapontin-5-O-β-d-glucuronide Not AvailablePHUB0015371537580.17920571C27H32O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableLYBIYCPDTKOZIH-NSCUHMNNSA-N3,4,5-trihydroxy-6-{3-[(1E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid580.5398.80e-01 g/l-0.04-2.82InChI=1S/C27H32O14/c1-37-14-6-4-12(5-7-14)2-3-13-8-15(38-26-22(33)19(30)18(29)17(11-28)40-26)10-16(9-13)39-27-23(34)20(31)21(32)24(41-27)25(35)36/h2-10,17-24,26-34H,11H2,1H3,(H,35,36)/b3-2+[H]\C(=C(\[H])C1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C1=CC=C(OC)C=C1-3.6483953457088223.052292604954166DeoxyrhapontinShow Entry
trans-rhapontigenin-3'-O-β-d-glucuronide Not AvailablePHUB0015381538434.121296908C21H22O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableTYWSZICLFBSLGY-NSCUHMNNSA-N6-{5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid434.3976.98e-01 g/l1.34-2.79InChI=1S/C21H22O10/c1-29-14-5-4-10(2-3-11-6-12(22)9-13(23)7-11)8-15(14)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h2-9,16-19,21-26H,1H3,(H,27,28)/b3-2+[H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(OC)C=C1-3.6868279779238653.21644487320391Show Entry
rhapontin-3'-glucuronide Not AvailablePHUB0015391539596.17412033C27H32O15Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableGVULYUQHTAJZGN-NSCUHMNNSA-N3,4,5-trihydroxy-6-{5-[(1E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2-methoxyphenoxy}oxane-2-carboxylic acid596.5381.45e+00 g/l0.12-2.61InChI=1S/C27H32O15/c1-38-15-5-4-11(8-16(15)40-27-23(35)20(32)21(33)24(42-27)25(36)37)2-3-12-6-13(29)9-14(7-12)39-26-22(34)19(31)18(30)17(10-28)41-26/h2-9,17-24,26-35H,10H2,1H3,(H,36,37)/b3-2+COC1=CC=C(\C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1OC1OC(C(O)C(O)C1O)C(O)=O-3.6789465902275323.2164451088837787Show Entry
rhapontigenin glucuronide Not AvailablePHUB0015401540434.1213C21H22O10 Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available434.3934RhapontigeninShow Entry
piceatannol-sulfate Not AvailablePHUB0015411541324.0304C14H12O7S Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available324.3059PiceatannolShow Entry
Deoxyrhapontin Not AvailablePHUB0015421542404.147117733C21H24O8PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableMFMQRDLLSRLUJY-NSCUHMNNSA-N2-{3-hydroxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol404.4155.72e-01 g/l1.11-2.85InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+COC1=CC=C(\C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1-2.9810923437305658.826762683718995trans-deoxyrhapontigenin-3-O-β-d-glucuronide / trans-deoxyrhapontin-5-O-β-d-glucuronideShow Entry
rhapontin Not AvailablePHUB0015431543420.142032353C21H24O9PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableGKAJCVFOJGXVIA-NSCUHMNNSA-N2-{3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol420.4145.85e-01 g/l0.70-2.86InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+COC1=C(O)C=C(\C=C\C2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2)C=C1-2.9810923437305658.711220561940094Show Entry
trans-resveratrol-4'-O-β-sulfate Not AvailablePHUB0015441544308.03545928C14H12O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableKOTTWDFKZULRPN-OWOJBTEDSA-N{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid308.31.34e-01 g/l0.65-3.36InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+OC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1-6.178025730951873-2.1090043031520613Resveratrol (trans-)Show Entry
Resveratrol disulfate Not AvailablePHUB0015451545387.992C14H12O9S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available388.37Resveratrol (trans-)Show Entry
resveratrol glucuronide Not AvailablePHUB0015461546404.111C20H20O9 Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available404.367Resveratrol (trans-)Show Entry
resveratrol sulfate Not AvailablePHUB0015471547308.035C14H12O6S Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available308.306Resveratrol (trans-)Show Entry
Pinosylvin-glucuronide Not AvailablePHUB0015481548388.1158C20H20O8 Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available0.0PinosylvinShow Entry
Mulberroside A Not AvailablePHUB0015491549568.17920571C26H32O14PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableHPSWAEGGWLOOKT-OWOJBTEDSA-N2-{3-hydroxy-4-[(1E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol568.5281.30e+00 g/l-0.70-2.64InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+OCC1OC(OC2=CC(O)=C(\C=C\C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O-3.64839534569436768.667469242113945Oxyresveratrol / Oxyresveratrol-4-O-β-D-glucoside / Oxyresveratrol 3′-O-β-D-glucoside / Oxyresveratrol-sulfate / Oxyresveratrol-glucuronide / Oxyresveratrol-2-O-β-D-glucuronosylShow Entry
Oxyresveratrol-4-O-β-D-glucoside Not AvailablePHUB0015501550406.126382288C20H22O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableOxyresveratrol-4-O-β-D-glucopyranosideQNJXAEVGLMVYJF-OWOJBTEDSA-N2-{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol406.3877.73e-01 g/l0.41-2.72InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-4-3-11(15(24)8-14)2-1-10-5-12(22)7-13(23)6-10/h1-8,16-27H,9H2/b2-1+[H]\C(=C(\[H])C1=C(O)C=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C1=CC(O)=CC(O)=C1-2.98109234372257258.543233951406663Mulberroside AShow Entry
Oxyresveratrol 3′-O-β-D-glucoside Not AvailablePHUB0015511551406.126382288C20H22O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableOxyresveratrol 3′-O-β-D-glucopyranosideGGQVPULXXVQLRT-OWOJBTEDSA-N2-{3-[(1E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol406.3878.08e-01 g/l0.40-2.70InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-6-10(5-13(23)7-14)1-2-11-3-4-12(22)8-15(11)24/h1-8,16-27H,9H2/b2-1+[H]\C(=C(\[H])C1=C(O)C=C(O)C=C1)C1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1-2.9810923437305658.567739620466641Mulberroside AShow Entry
Oxyresveratrol-sulfate Not AvailablePHUB0015521552324.0304C14H12O7S Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available324.3059Mulberroside AShow Entry
Oxyresveratrol-glucuronide Not AvailablePHUB0015531553420.1056C20H20O10  Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot Available420.3668Mulberroside AShow Entry
Oxyresveratrol-2-O-β-D-glucuronosyl Not AvailablePHUB0015541554420.105646844C20H20O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableQPGXLVVVGPRDFR-OWOJBTEDSA-N6-{2-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid420.371.09e+00 g/l1.08-2.59InChI=1S/C20H20O10/c21-11-4-3-10(2-1-9-5-12(22)7-13(23)6-9)14(8-11)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h1-8,15-18,20-26H,(H,27,28)/b2-1+[H]\C(=C(\[H])C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(O)C=C1)C1=CC(O)=CC(O)=C1-3.6868270409334513.1708002332937126Mulberroside AShow Entry
ε-viniferin glucuronide Not AvailablePHUB0015551555630.173726406C34H30O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableZPGHQJUJOJIYAV-DAFODLJHSA-N6-{4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid630.6023.55e-02 g/l3.77-4.25InChI=1S/C34H30O12/c35-20-7-2-16(3-8-20)1-4-18-11-23(38)15-25-26(18)27(19-12-21(36)14-22(37)13-19)31(45-25)17-5-9-24(10-6-17)44-34-30(41)28(39)29(40)32(46-34)33(42)43/h1-15,27-32,34-41H,(H,42,43)/b4-1+OC1C(OC2=CC=C(C=C2)C2OC3=C(C2C2=CC(O)=CC(O)=C2)C(\C=C\C2=CC=C(O)C=C2)=CC(O)=C3)OC(C(O)C1O)C(O)=O-3.73199864967371873.21302024818597Viniferin (Epsilon-)Show Entry
trans-δ-viniferin glucuronide Not AvailablePHUB0015561556630.173726406C34H30O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableDWSXCKPMYYNCMQ-OWOJBTEDSA-N630.602InChI=1S/C34H30O12/c35-20-6-4-18(5-7-20)30-27(19-12-22(37)14-23(38)13-19)25-11-16(3-8-26(25)45-30)1-2-17-9-21(36)15-24(10-17)44-31-28(39)29(40)34(43)46-32(31)33(41)42/h1-15,27-32,34-40,43H,(H,41,42)/b2-1+OC1C(OC2=CC(O)=CC(\C=C\C3=CC4=C(OC(C4C4=CC(O)=CC(O)=C4)C4=CC=C(O)C=C4)C=C3)=C2)OC(C(O)C1O)C(O)=OViniferin (delta-)Show Entry
trans-δ-viniferin sulfate Not AvailablePHUB0015571557534.098453462C28H22O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableBMUBZEMVELTGGS-OWOJBTEDSA-N{4-[3-(3,5-dihydroxyphenyl)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonic acid534.548.72e-03 g/l2.82-4.79InChI=1S/C28H22O9S/c29-20-9-17(10-21(30)14-20)2-1-16-3-8-26-25(11-16)27(19-12-22(31)15-23(32)13-19)28(36-26)18-4-6-24(7-5-18)37-38(33,34)35/h1-15,27-32H,(H,33,34,35)/b2-1+OC1=CC(\C=C\C2=CC3=C(OC(C3C3=CC(O)=CC(O)=C3)C3=CC=C(OS(O)(=O)=O)C=C3)C=C2)=CC(O)=C1-4.891859497111906-2.2391012264781636Viniferin (delta-)Show Entry
trans-resveratrol-2-C-glucoside Not AvailablePHUB0015591559390.131467668C20H22O8PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot Available3,5,4'-trihydroxystilbene 2-C-glucoside; trans-3,5,4'-trihydroxystilbene 2-C-glucosideYRYYDGVODITVQQ-DAFODLJHSA-N6-{2,4-dihydroxy-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl}cyclohexane-1,2,3,4,5-pentol390.3882.88e+00 g/l0.46-2.13InChI=1S/C20H22O8/c21-11-5-2-9(3-6-11)1-4-10-7-12(22)8-13(23)14(10)15-16(24)18(26)20(28)19(27)17(15)25/h1-8,15-28H/b4-1+OC1C(O)C(O)C(C(O)C1O)C1=C(O)C=C(O)C=C1\C=C\C1=CC=C(O)C=C1-3.3903617982764118.568906325200556Grape wine / Riesling wineShow Entry
cis-resveratrol 2-C-glucoside Not AvailablePHUB0015601560390.131467668C20H22O8PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableYRYYDGVODITVQQ-RJRFIUFISA-N6-{2,4-dihydroxy-6-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}cyclohexane-1,2,3,4,5-pentol390.3882.88e+00 g/l0.46-2.13InChI=1S/C20H22O8/c21-11-5-2-9(3-6-11)1-4-10-7-12(22)8-13(23)14(10)15-16(24)18(26)20(28)19(27)17(15)25/h1-8,15-28H/b4-1-OC1C(O)C(O)C(C(O)C1O)C1=C(O)C=C(O)C=C1\C=C/C1=CC=C(O)C=C1-3.3903617982764119.06880909331439Riesling wineShow Entry
Dihydro-piceatannol Not AvailablePHUB0015611561246.089208931C14H14O4PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableKTLRRKBJXAJHJD-UHFFFAOYSA-N4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol246.2621.34e-01 g/l1.94-3.26InChI=1S/C14H14O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h3-8,15-18H,1-2H2OC1=CC(CCC2=CC(O)=C(O)C=C2)=CC(O)=C1-5.6653527875099089.119767628149397Red wine / White wineShow Entry
Dehydro-glucosyl-piceatannol Not AvailablePHUB0015621562404.1107C20H20O9PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot Available404.3674Red wine / White wineShow Entry
Dehydro-glucosyl-resveratrol Not AvailablePHUB0015631563388.1158C20H20O8PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot Available388.368Red wine / White wineShow Entry
Viniferin (Omega-) Not AvailablePHUB0015641564454.141638428C28H22O6PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableFQWLMRXWKZGLFI-VYEPLGKGSA-N5-[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol454.4782.39e-03 g/l4.52-5.28InChI=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/s1OC1=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=C1-4.9059601862171098.507385040783499Grape wineShow Entry
Ampelopsin C Not AvailablePHUB0015651565680.20463261C42H32O9PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableQDEHKEFWCRAFDN-WTEBWGKASA-N(1R,2S,3S,9R,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol680.7091.67e-03 g/l5.16-5.61InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/m1/s1[H][C@]1(OC2=C3C4=C(C(O)=C2)[C@]([H])(C2=CC=C(O)C=C2)[C@@]([H])(C2=CC(O)=CC(O)=C2)[C@]4([H])[C@]([H])(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)[C@@]13[H])C1=CC=C(O)C=C1-5.4538150411762588.795628335225938Grape wineShow Entry
Isohopeaphenol Not AvailablePHUB0015661566906.267626792C56H42O12PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableYQQUILZPDYJDQJ-UHFFFAOYSA-N8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol906.941.25e-03 g/l6.06-5.86InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66HOC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1-5.4537973259753678.690628616990859Grape wineShow Entry
Hopeaphenol Not AvailablePHUB0015671567906.267626792C56H42O12PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableYQQUILZPDYJDQJ-ZFGQVWOOSA-N(8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol906.941.25e-03 g/l6.06-5.86InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51?,52?,53?,54?,55+,56+/m0/s1OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2C1C1=C([C@@H](C3C2[C@@H](C3=CC=C(O)C=C3)C3=C(C=C(O)C=C3O)C3[C@H](OC4=CC(O)=CC2=C34)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1-5.4537973259753678.690628616990859red African wine / rosé African wine / white African wineShow Entry
Quadrangularin A Not AvailablePHUB0015681568454.141638428C28H22O6PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableBIQMSWPBPAKGSE-AQHIEDMUSA-N(1E)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol454.4783.36e-03 g/l4.08-5.13InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-[H]\C(=C1\C(C(C2=C1C=C(O)C=C2O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1-5.4656311435414248.306599216474755Grape wineShow Entry
Rheumlhasol A Not AvailablePHUB0015691569678.225368055C43H34O8PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableFIVYPMMOJFDIJA-GLIQVXICSA-N5-[(2R,3S)-5-[(1Z)-2-[1-(3,5-dihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-5-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol678.7375.43e-04 g/l6.09-6.10InChI=1S/C43H34O8/c44-30-8-4-25(5-9-30)36-20-27-13-24(15-38(50)42(27)40(36)28-16-32(46)21-33(47)17-28)2-1-23-3-12-39-37(14-23)41(29-18-34(48)22-35(49)19-29)43(51-39)26-6-10-31(45)11-7-26/h1-19,21-22,36,40-41,43-50H,20H2/b2-1-/t36?,40?,41-,43-/m0/s1OC1=CC=C(C=C1)C1CC2=C(C1C1=CC(O)=CC(O)=C1)C(O)=CC(\C=C/C1=CC=C3O[C@H]([C@H](C3=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1)=C2-4.89016672388548658.744945708440515rhubarb rootShow Entry
Rheumlhasol B Not AvailablePHUB0015701570680.20463261C42H32O9PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableILKUAMNCIPRCGT-DHLZJISCSA-N5-{6-[(1E)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol680.7099.53e-04 g/l6.05-5.85InChI=1S/C42H32O9/c43-28-8-4-24(5-9-28)41-38(26-16-30(45)20-31(46)17-26)34-13-22(3-12-36(34)50-41)1-2-23-14-35(49)40-37(15-23)51-42(25-6-10-29(44)11-7-25)39(40)27-18-32(47)21-33(48)19-27/h1-21,38-39,41-49H/b2-1+/t38-,39?,41-,42?/m0/s1OC1=CC=C(C=C1)[C@@H]1OC2=CC=C(\C=C\C3=CC4=C(C(C(O4)C4=CC=C(O)C=C4)C4=CC(O)=CC(O)=C4)C(O)=C3)C=C2[C@@H]1C1=CC(O)=CC(O)=C1-4.89016793686058.547638019277354rhubarb rootShow Entry
Rhaponticin Not AvailablePHUB0015731573420.142032353C21H24O9PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableGKAJCVFOJGXVIA-DXKBKAGUSA-N(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol420.4145.85e-01 g/l0.70-2.86InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1-2.9810923437305658.711220561940094rhubarb rootShow Entry
Gnetin C Not AvailablePHUB0015741574454.141638428C28H22O6PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableKVGHRSAHESCTFR-PDCCCBJGSA-N5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol454.4782.71e-03 g/l4.52-5.22InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m0/s1OC1=CC=C(\C=C\C2=CC(O)=C3[C@@H]([C@H](OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1-4.90446946278823158.542801160761988rhubarb rootGnetin C / Gnetin C glucuronideShow Entry
Amuerensin G Not AvailablePHUB0015751575680.20463261C42H32O9PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableMBGBQHRAJPLAPN-DMGQSWNOSA-N(1S,2R,3R,9S,10S,17S)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4,6,11(16),12,14,18-hexaene-5,13,15-triol680.7091.76e-03 g/l5.17-5.59InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40-,42+/m0/s1[H][C@@]12[C@H]([C@@H](C3=C(O)C=C4O[C@H](C5=CC=C(O)C=C5)[C@]([H])(C4=C13)C1=C([C@@H]2C2=CC=C(O)C=C2)C(O)=CC(O)=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1-5.4538146276403758.784372239915914Grape wineShow Entry
Scirpusin A Not AvailablePHUB0015761576470.136553048C28H22O7PolyphenolsStilbenesNot AvailableNot AvailableNot AvailableNot AvailableVJVQHVVOEFJLIO-DAFODLJHSA-N4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol470.4774.01e-03 g/l4.15-5.07InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+[H]\C(=C(\[H])C1=CC(O)=CC2=C1C(C(O2)C1=CC(O)=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1-4.90596782741278058.470321504813322Grape wineShow Entry
Resorcinol 1,3-dihydroxybenzenePHUB0015791579110.036779433C6H6O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids1,3-benzenediol; 1,3-dihydroxybenzene; benzene-1,3-diolGHMLBKRAJCXXBS-UHFFFAOYSA-N108-46-3benzene-1,3-diol110.1128.23e+01 g/l0.70-0.13InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8HOC1=CC(O)=CC=C1-5.6635058479352829.26428499493661Show Entry
Quercetin 7-O-sulfate Not AvailablePHUB0015801580381.999467696C15H10O10SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)JBZKUBCDMZUWNG-UHFFFAOYSA-N[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid382.35.01e-01 g/l0.64-2.88InChI=1S/C15H10O10S/c16-8-2-1-6(3-9(8)17)15-14(20)13(19)12-10(18)4-7(5-11(12)24-15)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1-4.116860606105872-2.6066821209238245QuercetinShow Entry
Salicyluric acid 2ʹ-hydroxyhippuric acidPHUB0015811581195.053157774C9H9NO4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids2-(2-hydroxybenzamido)acetic acid; 2-Hydroxyhippuric acid; 2ʹ-hydroxyhippuric acid; N-(2-Hydroxybenzoyl)-glycine; O-Hydroxyhippuric acid; SalicyloylglycineONJSZLXSECQROL-UHFFFAOYSA-N487-54-72-[(2-hydroxyphenyl)formamido]acetic acid195.1744.04e+00 g/l0.51-1.68InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)OC(=O)CNC(=O)C1=C(O)C=CC=C1-1.85368604175114563.2728802708317217Show Entry
Benzoic acid-4-O-glucuronide Benzoic acid-4-glucuronidePHUB0015821582314.063782031C13H14O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-Hydroxybenozic acid-4-O-glucuronideDKNOHNCMCYDVLT-UHFFFAOYSA-N6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid314.2461.14e+01 g/l-0.56-1.44InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)OC1C(O)C(OC2=CC=C(C=C2)C(O)=O)OC(C1O)C(O)=O-3.6868267613834883.0259087917497633Coffee Chlorogenic acidsShow Entry
Benzoic acid-4-O-sulfate Benzoic acid-4-sulfatePHUB0015831583217.988509087C7H6O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-Hydroxybenozic acid-4-O-sulfateRJTYSXVYCZAUHE-UHFFFAOYSA-N4-(sulfooxy)benzoic acid218.182.78e+00 g/l-0.91-1.89InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1-2.5663350291443185Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acidsShow Entry
4-Hydroxymandelic acid (R/S)-2-hydroxy-2-(4'-hydroxyphenyl)acetic acidPHUB0015841584168.042258738C8H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids(4-hydroxyphenyl)-2-hydroxyacetic acid; (4-hydroxyphenyl)-2-hydroxyethanoic acid; (4'-hydroxyphenyl)-2-hydroxyacetic acid; 2-Hydroxy-2-(4-hydroxyphenyl)acetic acid; 2-hydroxy-2-(4'-hydroxyphenyl)acetic acid; 2-hydroxy-2-(4’-hydroxyphenyl)ethanoic acid; 4-Hydroxy-L-mandelic acid; 4'-Hydroxymandelic acidYHXHKYRQLYQUIH-UHFFFAOYSA-N1198-84-12-hydroxy-2-(4-hydroxyphenyl)acetic acid168.1487.69e+00 g/l0.86-1.34InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)OC(C(O)=O)C1=CC=C(O)C=C1-4.1056529380896593.3028147671822805Caffeic acid / Orange flavanones / Black tea Flavan-3-olsShow Entry
Vanillylmandelic acid (R/S)-2-hydroxy-2-(4'-hydroxy-3'methoxyphenyl)acetic acidPHUB0015851585198.052823422C9H10O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids(4-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid; (4-hydroxy-3-methoxyphenyl)-2-hydroxyethanoic acid; (4'-hydroxy-3'-methoxyphenyl)-2-hydroxyacetic acid; 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid; 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethanoic acid; 2-hydroxy-2-(4'-hydroxy-3'methoxyphenyl)acetic acid; 2S-Hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid; 3-Methoxy-4-hydroxymandelic acid; 3'-Methoxy-4'-hydroxymandelic acid; 4-hydroxy-3-methoxy-L-mandelic acid; 4-hydroxy-3-methoxymandelic acid; 4'-hydroxy-3'-methoxymandelic acid; Vanill mandelic acidCGQCWMIAEPEHNQ-UHFFFAOYSA-N55-10-7, 2394-20-92-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid198.1745.16e+00 g/l0.94-1.58InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)COC1=C(O)C=CC(=C1)C(O)C(O)=O-4.1280240571138333.113631257291667Orange flavanones / Black tea Flavan-3-olsShow Entry
3-Phenylpropionic acid-4'-O-glucuronide 3-(phenyl)propanoic acid-4'-glucuronidePHUB0015861586342.09508216C15H18O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(phenyl)propionic acid-4-glucuronide; 3-(Phenyl)propionic acid-4'-glucuronide; 4-Hydroxy-dihydrocinnamic acid-4-glucuronide; p-Hydroxy-dihydrocinnamic acid-glucuronideCRPJAKFIDGRHLV-UHFFFAOYSA-N6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid342.35.29e+00 g/l-0.13-1.81InChI=1S/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-2,4-5,10-13,15,18-20H,3,6H2,(H,16,17)(H,21,22)OC1C(O)C(OC2=CC=C(CCC(O)=O)C=C2)OC(C1O)C(O)=O-3.68682676137705253.1654511419130804Orange flavanones / Coffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
Dihydrocaffeic acid-3-sulfate 3-(4'-hydroxyphenyl)propanoic acid-3'-sulfatePHUB0015881588262.014723836C9H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(4-hydroxyphenyl)propanoic acid-3-sulfate; 3-(4-hydroxyphenyl)propionic acid-3-sulfate; 3-(4-Hydroxyphenyl)propionic acid-3'-O-sulfate; dihydrocaffeic acid-3-sulfateMIMULQQHBAZGER-UHFFFAOYSA-N1187945-70-53-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid262.232.15e+00 g/l-0.63-2.09InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1-4.413439904857457-2.231573080921956Caffeic acid / Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Coffee hydroxycinnamates / Ferulic acidShow Entry
3-(3'-Methoxyphenyl)propionic acid 3-(3'-methoxyphenyl)propanoic acidPHUB0015891589180.078644246C10H12O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3-methoxyphenyl)propanoic acid; 3-(3-methoxyphenyl)propionic acid; 3-Methoxy-dihydrocinnamic acidBJJQJLOZWBZEGA-UHFFFAOYSA-N10516-71-93-(3-methoxyphenyl)propanoic acid180.2036.98e-01 g/l1.86-2.41InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)COC1=CC=CC(CCC(O)=O)=C1-4.8258374740474964.310275000788079Show Entry
3-(4'-Methoxyphenyl)propionic acid 3-(4'-methoxyphenyl)propanoic acidPHUB0015901590180.078644246C10H12O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(4-Methoxyphenyl)propanoic acid; 3-(4-methoxyphenyl)propionic acid; 4-Methoxy-dihydrocinnamic acidFIUFLISGGHNPSM-UHFFFAOYSA-N1929-29-93-(4-methoxyphenyl)propanoic acid180.2036.47e-01 g/l1.88-2.44InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)COC1=CC=C(CCC(O)=O)C=C1-4.8246811116688844.309949499587938Show Entry
Dihydroisoferulic acid-3'-O-sulfate 3-(4'-methoxyphenyl)propanoic acid-3'-sulfatePHUB0015921592276.0303739C10H12O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(4-methoxyphenyl)propanoic acid-3-sulfate; 3-(4-Methoxyphenyl)propionic-3-O-sulfate; 3-(4′-Methoxyphenyl)propionic-3′-O-sulfate; dihydro-isoferulic acid-3-sulfateQZIYZVFIROFZCV-UHFFFAOYSA-N1258842-21-53-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid276.267.53e-01 g/l-0.57-2.56InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)COC1=C(OS(O)(=O)=O)C=C(CCC(O)=O)C=C1-4.917150632510777-2.1326724306635874Orange flavanones / Yerba mate Chlorogenic acids / Coffee Chlorogenic acidsShow Entry
3-(Phenyl)hydracrylic acid (R/S)-3-hydroxy-3-(phenyl)propanoic acidPHUB0015931593166.062994182C9H10O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(phenyl)-3-hydroxypropanoic acid; 3-Hydroxy-3-(phenyl)propanoic acidAYOLELPCNDVZKZ-UHFFFAOYSA-N3480-87-33-hydroxy-3-phenylpropanoic acid166.1761.11e+01 g/l0.75-1.18InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)OC(CC(O)=O)C1=CC=CC=C1-3.14045874600803784.370497714392567Show Entry
Caffeic acid 3'-sulfate 4'-Hydroxycinnamic acid-3'-sulfatePHUB0015941594259.999073772C9H8O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsVWQNTRNACRFUCQ-DUXPYHPUSA-N(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid260.227.54e-01 g/l-0.37-2.54InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=C(O)C=C1-4.407550401842359-2.3026952822384072Caffeic acid / Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acids / Grape (Poly)phenols / Globe artichoke (Poly)phenols / Red Raspberries Anthocyanins / Coffee hydroxycinnamatesShow Entry
Naringenin-7-glucoside Not AvailablePHUB0015951595434.121296908C21H22O10PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailablePruninDLIKSSGEMUFQOK-SFTVRKLSSA-N529-55-5(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one434.3971.53e+00 g/l0.17-2.45InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-2.98109234375865748.579384760542238TomatoShow Entry
Cyanidin 3-O-(6''-acetyl-galactoside) Not AvailablePHUB0015981598491.118402601C23H23O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableHBXXDBKJLPLXPR-DLBZZEGUSA-O3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium491.4244.12e-01 g/l1.14-3.11InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O-3.64910288022684936.388329618750466Show Entry
Cyanidin 3-O-(6''-acetyl-glucoside) Not AvailablePHUB0015991599491.118402601C23H23O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableHBXXDBKJLPLXPR-DLBZZEGUSA-O3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium491.4244.12e-01 g/l1.14-3.11InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O-3.64910288022684936.388329618750466Show Entry
Cyanidin 3-O-(6''-caffeoyl-glucoside) Not AvailablePHUB0016001600611.13953197C30H27O14PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableRTVUMLBJQCCROY-SHPGVJHPSA-O2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-1lambda4-chromen-1-ylium611.5319.49e-02 g/l3.05-3.83InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t24-,26-,27+,28-,30-/m1/s1O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O-3.6789696957946376.387673339629411Show Entry
Cyanidin 3-O-(6''-dioxalyl-glucoside) Not AvailablePHUB0016011601592.070049184C25H20O17PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableNVVPFBWPZCYUJK-UHFFFAOYSA-N3-({6-[({2-[(carboxylatocarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium592.4182.59e-01 g/l2.22-3.40InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6,16-19,25,30-32H,7H2,(H4-,26,27,28,29,33,34,36,37)OC1C(O)C(COC(=O)C(=O)OC(=O)C([O-])=O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O-3.6491123143749451.5789343248527037BlackberryShow Entry
Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) Not AvailablePHUB0016021602697.161055263C30H33O19PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableRLENKWQMUNAYFI-YSNKQLGASA-O3-{[(2S,3S,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium697.5741.30e+00 g/l0.83-2.75InChI=1S/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22+,23-,24+,25-,26+,28+,29+,30-/m1/s1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O-3.67862163454009353.232713206752682OnionShow Entry
Cyanidin 3-O-(6''-malonyl-glucoside) Not AvailablePHUB0016031603549.088593556C24H21O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside; cyanidin 3-O-(6-O-malonyl-β-D-glucoside)URVJYTCBPQJMHX-XRACCFGSSA-M171828-62-93-oxo-3-{[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)-7H-chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate549.4189.54e-01 g/l1.22-2.77InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,26-28,32-35H,6-7H2,(H,29,30)/p-1/t16-,20-,21+,22-,24?/m1/s1O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)OC(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O-3.6491030456054563.485974417583317Blackberry / Lettuce / Onion / red onionCyanidin 3-O-(6''-malonyl-glucoside)Show Entry
Cyanidin 3-O-(6''-p-coumaroyl-glucoside) Not AvailablePHUB0016041604595.14461735C30H27O13PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableQAOBEOXFSUJDJL-UHFFFAOYSA-O2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium595.5325.99e-02 g/l3.23-4.02InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O-3.64911035489539036.387905724304622Show Entry
Cyanidin 3-O-(6''-succinyl-glucoside) Not AvailablePHUB0016051605549.123881905C25H25O14PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableMIYGQTFETYBMKF-WVXUANQFSA-O3-{[(2S,3R,4S,5R,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium549.463.63e-01 g/l1.68-3.21InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O-3.64910297570813523.661662511204582Show Entry
Cyanidin 3-O-glucosyl-rutinoside Not AvailablePHUB0016061606757.21857014C33H41O20PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-; Cyanidin 3-(2G-glucosylrutinoside)MSUVUDCULKNUJL-UHFFFAOYSA-O55028-57-43-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium757.674.16e+00 g/l-0.05-2.28InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O-3.67862284411839956.388326300212073Red raspberry / RedcurrantCyanidin 3-O-glucosyl-rutinosideShow Entry
Cyanidin 3-O-sambubioside Not AvailablePHUB0016071607581.150096654C26H29O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Availablecyanidin 3-O-β-D-sambubioside; Cyanidin 3-sambubiosideZPPQIOUITZSYAO-AOBOYTTNSA-O33012-73-63-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium581.5021.21e+00 g/l0.33-2.71InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O-3.6486922638145246.388326660659691Elderberry / StrawberryCyanidin 3-O-sambubiosideShow Entry
Cyanidin 3-O-sambubiosyl 5-O-glucoside Not AvailablePHUB0016081608743.202920076C32H39O20PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableOLBLWNPOURNBCY-UHFFFAOYSA-O3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium743.6433.17e+00 g/l-0.56-2.39InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O-3.6726879805135396.648190551935247Show Entry
Cyanidin 3-O-sophoroside Not AvailablePHUB0016091609611.160661338C27H31O16PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableCyanidin 3-glycosides; Disaccharides, 3-O-[β-D-Glucopyranosyl-(1→2)-β-D-glucopyranoside]; Cyanidin 3-sophorosideSXYMMDGPXYVCER-WGNLCONDSA-O3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium611.5281.91e+00 g/l0.09-2.53InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1OC[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-3.648692264801956.388326655813533Red raspberry / RedcurrantCyanidin 3-O-sophorosideShow Entry
Cyanidin 3-O-xyloside Not AvailablePHUB0016101610419.097273232C20H19O10PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableSBBFXSBQYRSIPP-SOAMZJECSA-O3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium419.3614.06e-01 g/l1.45-3.05InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18-,20-/m1/s1OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H]1O-2.98115242523687046.388329710176589BlackberryShow Entry
Cyanidin 3-O-xylosyl-rutinoside Not AvailablePHUB0016111611727.208005456C32H39O19PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableCyanidin 3-(2G-xylosylrutinoside)ZSWXIMXLLJRVFT-UHFFFAOYSA-O3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium727.6442.74e+00 g/l0.10-2.45InChI=1S/C32H38O19/c1-10-21(38)24(41)27(44)30(47-10)46-9-20-23(40)25(42)29(51-31-26(43)22(39)17(37)8-45-31)32(50-20)49-19-7-13-15(35)5-12(33)6-18(13)48-28(19)11-2-3-14(34)16(36)4-11/h2-7,10,17,20-27,29-32,37-44H,8-9H2,1H3,(H3-,33,34,35,36)/p+1CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O-3.6764969324490436.388326302917651RedcurrantCyanidin 3-O-xylosyl-rutinosideShow Entry
Delphinidin 3,5-O-diglucoside Not AvailablePHUB0016121612627.155575958C27H31O17PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableXCTGXGVGJYACEI-LCENJUANSA-O7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium627.5271.61e+00 g/l-0.28-2.61InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O-3.6789468869085626.612642983134364Pomegranate juiceShow Entry
Delphinidin 3-O-(6''-acetyl-galactoside) Not AvailablePHUB0016131613507.113317221C23H23O13PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableQPXIWIXIRHZIMM-UHFFFAOYSA-O3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium507.4235.13e-01 g/l1.75-3.02InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O-3.64910288022684936.366609767263602Show Entry
Delphinidin 3-O-(6''-acetyl-glucoside) Not AvailablePHUB0016141614507.113317221C23H23O13PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableQPXIWIXIRHZIMM-OXUVVOBNSA-O3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium507.4235.22e-01 g/l1.36-3.02InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O-3.64910288022684936.366609767263602Show Entry
Delphinidin 3-O-(6''-malonyl-glucoside) Not AvailablePHUB0016151615549.088593556C24H21O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableURVJYTCBPQJMHX-XRACCFGSSA-M3-oxo-3-{[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)-7H-chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate549.4189.54e-01 g/l1.22-2.77InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,26-28,32-35H,6-7H2,(H,29,30)/p-1/t16-,20-,21+,22-,24?/m1/s1O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)OC(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O-3.6491030456054563.485974417583317Show Entry
Delphinidin 3-O-(6''-p-coumaroyl-glucoside) Not AvailablePHUB0016161616611.13953197C30H27O14PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableDHTPVCYNNWQRMN-LHRGPQAGSA-O5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium611.5311.14e-01 g/l3.08-3.75InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O-3.67896969579467966.366206630280113Show Entry
Delphinidin 3-O-arabinoside Not AvailablePHUB0016171617435.092187852C20H19O11PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableXZUBZVMZVWFBNE-RDOJZNBBSA-O5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium435.365.66e-01 g/l1.25-2.92InChI=1S/C20H18O11/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26)/p+1/t13-,17-,18+,20+/m0/s1O[C@H]1CO[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O-3.52659856908344036.3666130787505235BlueberryDelphinidin 3-O-arabinosideShow Entry
Delphinidin 3-O-feruloyl-glucoside Not AvailablePHUB0016181618641.150096654C31H29O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableRHRFAOKZIDUVQO-VEZAKBLNSA-O5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium641.5577.89e-02 g/l2.70-3.93InChI=1S/C31H28O15/c1-42-22-6-13(2-4-17(22)33)3-5-25(37)43-12-24-27(39)28(40)29(41)31(46-24)45-23-11-16-18(34)9-15(32)10-21(16)44-30(23)14-7-19(35)26(38)20(36)8-14/h2-11,24,27-29,31,39-41H,12H2,1H3,(H5-,32,33,34,35,36,37,38)/p+1/t24-,27-,28+,29-,31-/m1/s1[H][C@]1(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O-3.67896969579467966.366472914432297Show Entry
Delphinidin 3-O-galactoside Not AvailablePHUB0016191619465.102752536C21H21O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableDelphinidin 3-galactosideXENHPQQLDPAYIJ-UHFFFAOYSA-O68852-84-65,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium465.3868.54e-01 g/l0.93-2.77InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O-3.6483954110345166.366609768744095BlueberryDelphinidin 3-O-galactosideShow Entry
Delphinidin 3-O-glucoside Not AvailablePHUB0016201620465.102752536C21H21O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl β-D-glucopyranoside; Delphinidin 3-glucoside; Delphinidin 3-glycosides; 3-O-β-D-Glucopyranoside; delphinidin 3-O-β-D-glucoside; MyrtillinXENHPQQLDPAYIJ-PEVLUNPASA-O50986-17-95,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium465.3868.54e-01 g/l0.93-2.77InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O-3.6483954110345166.366609768744095Blackcurrant / Pomegranate juiceDelphinidin 3-O-glucosideShow Entry
Delphinidin 3-O-glucosyl-glucoside Not AvailablePHUB0016211621627.155575958C27H31O17PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableWIIMVXRNTVGXEQ-LCENJUANSA-O5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium627.5271.76e+00 g/l0.05-2.58InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O-3.67895759756397436.366609429996295OnionShow Entry
Delphinidin 3-O-rutinoside Not AvailablePHUB0016221622611.160661338C27H31O16PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableDelphinidin 3-glycosides; 3-O-[α-L-Rhamnopyranosyl-(1→6)-β-D-glucopyranoside]; TulipaninPLKUTZNSKRWCCA-LTSKFBHWSA-O15674-58-55,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium611.5281.16e+00 g/l0.66-2.74InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O-3.6789575975639156.366609430323523Blackcurrant / EggplantDelphinidin 3-O-rutinosideShow Entry
Delphinidin 3-O-sambubioside Not AvailablePHUB0016231623597.145011274C26H29O16PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableTWYYVOVDSNRIJM-UHFFFAOYSA-O3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium597.5011.38e+00 g/l0.08-2.66InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O-3.6726879805135396.366606855198211Delphinidin 3-O-sambubiosideShow Entry
Delphinidin 3-O-xyloside Not AvailablePHUB0016241624435.092187852C20H19O11PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableWIEYMFHXYNRELM-DLVXIWMQSA-O3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium435.365.77e-01 g/l0.81-2.91InChI=1S/C20H18O11/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26)/p+1/t15-,17-,18-,20-/m1/s1OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H]1O-2.98115242523687046.36660985430888Show Entry
Malvin Not AvailablePHUB0016251625655.186876087C29H35O17PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableMalvidine-3,5-diglucosideCILLXFBAACIQNS-NFDWDPSSSA-O7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium655.5819.20e-01 g/l-0.01-2.88InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19+,21-,22+,23?,24-,25-,26+,28-,29+/m1/s1[H]OC[C@H]1O[C@@H](OC2=CC(O[H])=CC3=[O+]C(=C(O[C@H]4O[C@@H](CO[H])[C@H](O[H])[C@@H](O[H])[C@@H]4O[H])C=C23)C2=CC(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C2)[C@H](O[H])C(O[H])[C@@H]1O[H]-3.6483953504161716.642099450990851Show Entry
Peonidin Not AvailablePHUB0016261626301.070664559C16H13O6PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableXFDQJKDGGOEYPI-UHFFFAOYSA-O3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium301.2732.38e-02 g/l2.61-4.15InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1COC1=CC(=CC=C1O)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2-4.901363531884226.0123365353908715Peonidin glucuronide / PeonidinShow Entry
Malvidin 3-O-(6''-acetyl-galactoside) Not AvailablePHUB0016271627535.14461735C25H27O13PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableWGYWEDJQQFKGID-DEBZWXBRSA-O3-{[(3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium535.4772.46e-01 g/l1.18-3.37InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21-,22+,23-,25?/m1/s1COC1=CC(=CC(OC)=C1O)C1=C(OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1-3.64910288022684936.382928000076883Show Entry
Malvidin 3-O-(6''-acetyl-glucoside) Not AvailablePHUB0016281628535.14461735C25H27O13PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableWGYWEDJQQFKGID-UHFFFAOYSA-O3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium535.4772.81e-01 g/l2.01-3.31InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2-3.64910288022684936.382928000076883Malvidin 3-O-(6''-acetyl-glucoside)Show Entry
Malvidin 3-O-(6''-caffeoyl-glucoside) Not AvailablePHUB0016291629655.165746718C32H31O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableLIEHUFTYLLDHTI-FCOFYTSKSA-O3-{[(3R,4S,5R,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium655.5845.61e-02 g/l3.31-4.09InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32?/m1/s1[H][C@]1(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O-3.64911035489539036.382279734884168Show Entry
Malvidin 3-O-(6''-p-coumaroyl-glucoside) Not AvailablePHUB0016301630639.170832098C32H31O14PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableHXQOVGDXCHFLOP-UHFFFAOYSA-O5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium639.5853.04e-02 g/l3.41-4.35InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C(O)=CC(O)=C2-3.64911035489539036.3825093427252355Show Entry
Malvidin 3-O-arabinoside Not AvailablePHUB0016311631463.123487981C22H23O11PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-tri; 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium(1+); 3-O-α-L-Arabinopyranoside; Malvidin 3-arabinosideZWAAFZOEMBEAAF-YGUHJOONSA-O785047-89-4, 28500-04-15,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium463.4142.63e-01 g/l1.61-3.28InChI=1S/C22H22O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27)/p+1/t13-,18-,20+,22+/m0/s1COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O-3.52659856908344036.382931287057645BlueberryMalvidin 3-O-arabinosideShow Entry
Malvidin 3-O-galactoside Not AvailablePHUB0016321632493.134052665C23H25O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxym; 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium(1+); 3-O-β-D-Galactopyranoside; Malvidin 3-galactoside; Primulin; UliginosinPXUQTDZNOHRWLI-XSEKTIEYSA-O30113-37-25,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium493.443.70e-01 g/l1.30-3.16InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O-2.98109237992802626.3829279988198975BlueberryMalvidin 3-O-galactosideShow Entry
Malvidin 3-O-glucoside Not AvailablePHUB0016331633493.134052665C23H25O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailablePXUQTDZNOHRWLI-OXUVVOBNSA-O5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium493.443.70e-01 g/l1.30-3.16InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-2.98109237992802626.3829279988198975Show Entry
Pelargonin Not AvailablePHUB0016341634595.165746718C27H31O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailablePelargonidin 3,5-di-β-D-glucosideSLCKJKWFULXZBD-ZOTFFYTFSA-O7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium595.5291.20e+00 g/l-0.03-2.72InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O-3.6483953504161716.660003787521519Show Entry
Pelargonidin 3-O-(6''-malonyl-glucoside) Not AvailablePHUB0016351635519.113317221C24H23O13PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside; pelargonidin 3-O-(6-O-malonyl-β-D-glucoside)XLZUBCUKXQFBKB-JZWLZXDTSA-O165070-68-83-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium519.4343.14e-01 g/l1.90-3.25InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O-3.64910309071837043.2955237885215536StrawberryShow Entry
Pelargonidin 3-O-(6''-succinyl-glucoside) Not AvailablePHUB0016361636533.128967285C25H25O13PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableUBUSYXLSGMWUJJ-WVXUANQFSA-O3-{[(2S,3R,4S,5R,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium533.4612.49e-01 g/l1.72-3.36InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O-3.64910297570813443.661678289536958StrawberryShow Entry
Pelargonidin 3-O-arabinoside Not AvailablePHUB0016371637403.102358612C20H19O9PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableBGOQMKHOLJPANL-LXZJYRNTSA-O3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium403.3622.78e-01 g/l1.62-3.20InChI=1S/C20H18O9/c21-8-16-17(25)18(26)20(29-16)28-15-7-12-13(24)5-11(23)6-14(12)27-19(15)9-1-3-10(22)4-2-9/h1-7,16-18,20-21,25-26H,8H2,(H2-,22,23,24)/p+1/t16-,17+,18+,20+/m1/s1OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H](O)[C@H]1O-2.98115242523687046.396818473386776Show Entry
Pelargonidin 3-O-galactoside Not AvailablePHUB0016381638433.112923296C21H21O10PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableABVCUBUIXWJYSE-CWVBCOCOSA-O5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium433.3884.61e-01 g/l1.13-3.01InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17+,18+,19-,21+/m1/s1OC[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-2.98109237992802626.396818378835825Show Entry
Pelargonidin 3-O-glucosyl-rutinoside Not AvailablePHUB0016391639741.22365552C33H41O19PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableYGSWCXGIDLPEGH-CUYVBVLOSA-O3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium741.6713.62e+00 g/l-0.08-2.33InChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-32-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-29(18)12-2-4-13(35)5-3-12/h2-8,11,19-28,30-34,38-45H,9-10H2,1H3,(H2-,35,36,37)/p+1/t11-,19?,20+,21+,22+,23-,24+,25-,26-,27+,28-,30+,31+,32-,33+/m0/s1C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O-3.6764969324490436.3968149460864385Show Entry
Pelargonidin 3-O-rutinoside Not AvailablePHUB0016401640579.170832098C27H31O14PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableIFYOHQQBIKDHFT-ASZXTAQUSA-O5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium579.538.66e-01 g/l0.73-2.85InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O-3.64868605957243866.396817813952819Strawberry / Sweet cherryPelargonidin 3-O-rutinosideShow Entry
Pelargonidin 3-O-sambubioside Not AvailablePHUB0016411641565.155182034C26H29O14PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableNKUOSFBSKVBOJC-DYZYZCFYSA-O3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium565.5039.32e-01 g/l0.39-2.81InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21-,22-,24-,25+,26+/m1/s1[H][C@]1(O)[C@H](O)CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O-3.52658068262624946.396815373654077Show Entry
Pelargonidin 3-O-sophoroside Not AvailablePHUB0016421642595.165746718C27H31O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableHASVPNDDKSXPGU-WGNLCONDSA-O3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium595.5291.63e+00 g/l0.10-2.59InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O-3.64837759576317346.396815323828055Pelargonidin 3-O-sophorosideShow Entry
Peonidin 3-O-(6''-acetyl-galactoside) Not AvailablePHUB0016431643505.134052665C24H25O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableMBSKDCPWFSMEFD-NDUFDKTRSA-O3-{[(3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium505.4512.65e-01 g/l1.20-3.31InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24?/m1/s1COC1=C(O)C=CC(=C1)C1=C(OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1-3.64910288022684936.395525210601677Show Entry
Melatonin Not AvailablePHUB0016441644232.121177763C13H16N2O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableN-acetyl-5-methoxy tryptamineDRLFMBDRBRZALE-UHFFFAOYSA-N73-31-4N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide232.2831.43e-01 g/l1.42-3.21InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)COC1=CC2=C(NC=C2CCNC(C)=O)C=C1-1.568617764839225415.795496949109145Bell pepper (Capsicum annuum, mild varieties) / Coffee / Common walnut / Corn / Grape / Mustard / Pistachio / Red wine / Strawberry / Tart cherry / Tomato6-SulfatoxymelatoninShow Entry
Peonidin 3-O-(6''-acetyl-glucoside) Not AvailablePHUB0016451645505.134052665C24H25O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableMBSKDCPWFSMEFD-KQWJERSKSA-O3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium505.4512.75e-01 g/l1.93-3.29InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20+,21+,22-,24-/m1/s1COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2-3.64910288022684936.395525210601677Show Entry
Peonidin 3-O-(6''-malonyl-glucoside) Not AvailablePHUB0016461646549.123881905C25H25O14PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableCKJPGRXYFVEMFF-WXOQYFMXSA-O3-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium549.463.58e-01 g/l1.97-3.21InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18-,21+,22+,23-,25-/m1/s1COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2-3.64910309071837123.2947376378224624Show Entry
Isourolithin A 3,9-dihydroxy-urolithinPHUB0016471647228.042258738C13H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,9-dihydroxy-6H-benzo[c]chromen-6-one; 3,9-dihydroxy-urolithinWDGSXHQNUPZEHA-UHFFFAOYSA-N174023-48-43,9-dihydroxy-6H-benzo[c]chromen-6-one228.2032.67e-01 g/l2.21-2.93InChI=1S/C13H8O4/c14-7-2-4-10-11(5-7)9-3-1-8(15)6-12(9)17-13(10)16/h1-6,14-15HOC1=CC2=C(C=C1)C1=C(C=CC(O)=C1)C(=O)O2-6.0854226479068537.544547827031298Ellagic acidShow Entry
Isourolithin A-3-glucuronide 9-hydroxy-urolithin-3-glucuronidePHUB0016481648404.074346715C19H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,9-dihydroxy-urolithin-3-glucuronide; Isourolithin A-glucuronideAAJFARBDABAXSP-UHFFFAOYSA-N3,4,5-trihydroxy-6-({9-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid404.3271.93e+00 g/l0.54-2.32InChI=1S/C19H16O10/c20-7-1-3-10-11(5-7)9-4-2-8(6-12(9)28-18(10)26)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)OC1C(O)C(OC2=CC3=C(C=C2)C2=C(C=CC(O)=C2)C(=O)O3)OC(C1O)C(O)=O-3.68682676972796183.1837155867362994Ellagic acidShow Entry
Isourolithin B Not AvailablePHUB0016491649212.047344118C13H8O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)PQRKYQMDMPOUCW-UHFFFAOYSA-N9-hydroxy-6H-benzo[c]chromen-6-one212.2041.52e-01 g/l2.60-3.14InChI=1S/C13H8O3/c14-8-5-6-10-11(7-8)9-3-1-2-4-12(9)16-13(10)15/h1-7,14HOC1=CC2=C(C=C1)C(=O)OC1=C2C=CC=C1-6.085522403306318.277578576080305Show Entry
Peonidin 3-O-(6''-p-coumaroyl-glucoside) Not AvailablePHUB0016501650609.160267414C31H29O13PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableMFHMTMFSFNMTFQ-WLBBWBLESA-O5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium609.5592.88e-02 g/l2.87-4.35InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27+,28+,29-,31?/m1/s1COC1=C(O)C=CC(=C1)C1=C(OC2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1-3.64911035489539036.395094237888899Show Entry
Peonidin 3-O-arabinoside Not AvailablePHUB0016511651449.107837916C21H21O11PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)chromen; 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+); 3-O-α-L-Arabinopyranoside; Peonidin 3-arabinosideXYWFSSFJPFAYCA-BSOUQAEPSA-O27214-74-02-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium449.3873.38e-01 g/l1.42-3.16InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1/t13-,18+,19-,21-/m1/s1COC1=CC(=CC(O)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O-3.52659856908344036.394362066685298American cranberry / Cranberry / Cranberry juicePeonidin 3-O-arabinosideShow Entry
Peonidin 3-O-galactoside Not AvailablePHUB0016521652463.123487981C22H23O11PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethy; 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+); 3-O-β-D-Galactopyranoside; Peonidin 3-galactosideZZWPMFROUHHAKY-VRRLNDPFSA-O28148-89-25,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium463.4144.18e-01 g/l1.18-3.08InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18+,19+,20-,22-/m1/s1[H][C@]1(CO)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O-2.98109237992802626.395525209261993American cranberry / Blueberry / Cranberry juice / StrawberryPeonidin 3-O-galactosideShow Entry
Peonidin 3-O-glucoside Not AvailablePHUB0016531653463.123487981C22H23O11PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+); 3-O-β-D-Glucopyranoside; 3'-Methylcyanidin 3-glucoside; 3'-O-methylcyanidin 3-O-β-D-glucoside; 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl β-D-glucopyranoside; Oxycoccicyanin; Peonidin 3-glucoside; peonidin 3-O-β-D-glucosideZZWPMFROUHHAKY-OUUKCGNVSA-O68795-37-95,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium463.4144.18e-01 g/l1.18-3.08InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-2.98109237992802626.395525209261993American cranberry / Cranberry / Sweet cherryShow Entry
Peonidin 3-O-rutinoside Not AvailablePHUB0016541654609.181396783C28H33O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableONQVTPMFYSRRLL-DEVSUUPNSA-O5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium609.5567.21e-01 g/l0.77-2.95InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20+,21-,22+,23-,24+,25+,27+,28+/m0/s1COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2-3.64868605957243866.39552464605778Sweet cherryShow Entry
Petunidin 3,5-O-diglucoside Not AvailablePHUB0016551655641.171226023C28H33O17PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableKLRABYJGMPNMSA-UHFFFAOYSA-O2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium641.5541.30e+00 g/l-0.12-2.72InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2-3.6483954110345166.66322482644105Show Entry
Petunidin 3-O-(6''-acetyl-galactoside) Not AvailablePHUB0016561656521.128967285C24H25O13PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableGPUBWXUQPURXOQ-SKKXNPCDSA-O3-{[(3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium521.454.00e-01 g/l1.22-3.14InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20+,21+,22-,24?/m1/s1[H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O-3.64910288022684936.394358832746607Show Entry
Petunidin 3-O-(6''-acetyl-glucoside) Not AvailablePHUB0016571657521.128967285C24H25O13PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableGPUBWXUQPURXOQ-BKSKZGTRSA-O3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium521.453.80e-01 g/l1.85-3.17InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O-3.64910288022684936.394358832746607Show Entry
Petunidin 3-O-(6''-p-coumaroyl-glucoside) Not AvailablePHUB0016581658625.155182034C31H29O14PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableKTFQEFWNLAUGAX-QINHOXNVSA-O2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium625.5584.25e-02 g/l2.75-4.19InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27+,28+,29-,31?/m1/s1COC1=CC(=CC(O)=C1O)C1=C(OC2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1-3.64911035489539036.393929015361109Show Entry
Petunidin 3-O-arabinoside Not AvailablePHUB0016591659449.107837916C21H21O11PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available(2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-tri; Petunidin 3-arabinosideXYWFSSFJPFAYCA-JRJNMRRASA-O679429-94-82-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium449.3873.38e-01 g/l1.42-3.16InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1/t13-,18-,19-,21-/m1/s1[H][C@@]1(O)CO[C@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@]1([H])O-3.52659856908344036.394362066685298BlueberryPetunidin 3-O-arabinosideShow Entry
Petunidin 3-O-galactoside Not AvailablePHUB0016601660479.118402601C22H23O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot Available2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5; 3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium(1+); 3-O-β-D-Galactopyranoside; Petunidin 3-galactosideCCQDWIRWKWIUKK-UHFFFAOYSA-O28500-02-92-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium479.4135.57e-01 g/l1.04-2.97InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2-2.98109237992802626.394358831401566BlueberryPetunidin 3-O-galactosideShow Entry
Petunidin 3-O-glucoside Not AvailablePHUB0016611661479.118402601C22H23O12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableCCQDWIRWKWIUKK-QKYBYQKWSA-O2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium479.4135.57e-01 g/l1.04-2.97InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2-2.98109237992802626.394358831401566Petunidin 3-O-glucosideShow Entry
Petunidin 3-O-rhamnoside Not AvailablePHUB0016621662447.128573361C22H23O10PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableRDVXMVSDKLUVEL-UHFFFAOYSA-O2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1lambda4-chromen-1-ylium447.4152.86e-01 g/l1.99-3.23InChI=1S/C22H22O10/c1-9-17(25)19(27)20(28)22(30-9)32-16-6-10-3-4-12(23)8-14(10)31-21(16)11-5-13(24)18(26)15(7-11)29-2/h3-9,17,19-20,22,25,27-28H,1-2H3,(H2-,23,24,26)/p+1COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=CC(O)=C2)C=C1OC1OC(C)C(O)C(O)C1O-3.6122004239459167.348940190752945Show Entry
Petunidin 3-O-rutinoside Not AvailablePHUB0016631663595.165746718C27H31O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableUSNPULRDBDVJAO-FXCAAIILSA-O2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium595.5298.95e-01 g/l0.66-2.85InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.6764969324490436.3883291566430795Sweet cherryShow Entry
Pigment A Not AvailablePHUB0016641664609.160267414C31H29O13PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableQVDUZUIZMDYJSK-BGXVWEPQSA-O11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium609.5597.81e-02 g/l2.93-3.92InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/p+1/t23-,26-,27+,28-,31+/m1/s1COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2-2.9810923822946454.721608543529207Show Entry
Pinotin A Not AvailablePHUB0016651665625.155182034C31H29O14PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableRFTHDRVOYDHSOC-BGXVWEPQSA-O7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium625.5581.04e-01 g/l2.63-3.80InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1[H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O-2.9810923822946454.721574416316801Show Entry
Vitisin A Not AvailablePHUB0016661666561.123881905C26H25O14PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableQVULQDHVHOUFCX-AQFMKAHKSA-O7-carboxy-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium561.4713.50e-01 g/l2.05-3.23InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)29)23-24(40-26-22(32)21(31)20(30)17(8-27)39-26)11-7-16(25(33)34)37-12-5-10(28)6-13(38-23)18(11)12/h3-7,17,20-22,26-27,30-32H,8H2,1-2H3,(H2-,28,29,33,34)/p+1/t17-,20-,21+,22-,26+/m1/s1COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC(O)=C2-2.9810923822946452.0415718054260474Show Entry
1,4-Naphtoquinone Not AvailablePHUB0016671667158.036779433C10H6O2Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableFRASJONUBLZVQX-UHFFFAOYSA-N1,4-dihydronaphthalene-1,4-dione158.1568.31e-01 g/l1.61-2.28InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6HO=C1C=CC(=O)C2=CC=CC=C12-7.110814647299563Show Entry
2,6-Dimethoxybenzoquinone Not AvailablePHUB0016681668168.042258738C8H8O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableOLBNOBQOQZRLMP-UHFFFAOYSA-N2,6-dimethoxycyclohexa-2,5-diene-1,4-dione168.1487.05e+00 g/l0.36-1.38InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3COC1=CC(=O)C=C(OC)C1=O-4.6529514732610515Show Entry
3,4-Dihydroxyphenylglycol Not AvailablePHUB0016691669170.057908802C8H10O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableMTVWFVDWRVYDOR-UHFFFAOYSA-N4-(1,2-dihydroxyethyl)benzene-1,2-diol170.1641.67e+01 g/l-0.72-1.01InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2OCC(O)C1=CC(O)=C(O)C=C1-2.97746494072409639.20999409215474Olive, greenShow Entry
Aurasperone D Not AvailablePHUB0016701670556.136946973C31H24O10PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableDVSATZLPJVYIRI-UHFFFAOYSA-N5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one556.5234.54e-03 g/l4.28-5.09InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(O)=C1)C1=C(OC)C2=C(O)C3=C(OC(C)=CC3=O)C=C2C=C1OC-4.3032914763651386.418039850344955Show Entry
Bisdemethoxycurcumin BisdemethoxycurcuminPHUB0016711671308.104858995C19H16O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailablePREBVFJICNPEKM-YDWXAUTNSA-N(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione308.3331.06e-02 g/l3.46-4.46InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+OC1=CC=C(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1-4.6482761984115378.698222489849178BisdemethoxycurcuminShow Entry
Chebulinic acid Not AvailablePHUB0016721672956.11309577C41H32O27PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableYGVHOSGNOYKRIH-FJPMMHPYSA-N2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid956.682.36e+00 g/l2.92-2.61InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1[H][C@@]12[C@H](O)C(=O)OC3=C1C(=CC(O)=C3O)C(=O)O[C@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC(=O)[C@H]2CC(O)=O)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1-4.7814753972837973.158926682111319Show Entry
Cinnamaldehyde Not AvailablePHUB0016731673132.057514878C9H8OPolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableKJPRLNWUNMBNBZ-QPJJXVBHSA-N(2E)-3-phenylprop-2-enal132.1624.09e-01 g/l2.00-2.51InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+O=C\C=C\C1=CC=CC=C1-4.439447314621728CinnamonShow Entry
Demethoxycurcumin DemethoxycurcuminPHUB0016741674338.11542368C20H18O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableDesmethoxycurcuminHJTVQHVGMGKONQ-LUZURFALSA-N(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione338.3596.73e-03 g/l3.54-4.70InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)=CC=C1O-4.4774764989423758.849461623816573DemethoxycurcuminShow Entry
Demethyloleuropein Not AvailablePHUB0016751675526.168641026C24H30O13PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableHKVGJQVJNQRJPO-OIXVIMQBSA-N(3Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid526.4911.06e+00 g/l0.53-2.70InChI=1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2-C\C=C1/C(OC2OC(CO)C(O)C(O)C2O)OC=C(C1CC(=O)OCCC1=CC(O)=C(O)C=C1)C(O)=O-2.98108490522882353.985780111005773Olive, black / Olive, greenShow Entry
Dillapiole Not AvailablePHUB0016761676222.089208931C12H14O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableLIKYNOPXHGPMIH-UHFFFAOYSA-N4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole222.246.46e-01 g/l2.33-2.54InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3COC1=C(OC)C(CC=C)=CC2=C1OCO2-4.401145947371453Show Entry
Fucofuroeckol B Not AvailablePHUB0016771677478.053611271C24H14O11PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableRGNBIKVVGUORSW-UHFFFAOYSA-N19-(3,5-dihydroxyphenoxy)-10,14,21-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-2,5,7,16,18-pentol478.3656.05e-01 g/l3.56-2.90InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31HOC1=CC(O)=C2C(OC3=CC4=C(OC5=C(O4)C(O)=CC(O)=C5OC4=CC(O)=CC(O)=C4)C(O)=C23)=C1-2.82693627082930076.8545097742129455Show Entry
Gentisin Not AvailablePHUB0016781678258.052823422C14H10O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableXOXYHGOIRWABTC-UHFFFAOYSA-N1,7-dihydroxy-3-methoxy-9H-xanthen-9-one258.2292.29e-01 g/l2.80-3.05InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3COC1=CC(O)=C2C(=O)C3=CC(O)=CC=C3OC2=C1-3.7268593512805838.263553267404538Show Entry
Isogentisin Not AvailablePHUB0016791679258.052823422C14H10O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableFVIYCYAHKMJVJK-UHFFFAOYSA-N1,3-dihydroxy-7-methoxy-9H-xanthen-9-one258.2292.34e-01 g/l2.84-3.04InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3COC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1-3.7241158454274457.547897263384937Show Entry
Juglone Not AvailablePHUB0016801680174.031694053C10H6O3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableKQPYUDDGWXQXHS-UHFFFAOYSA-N5-hydroxy-1,4-dihydronaphthalene-1,4-dione174.1552.09e+00 g/l1.93-1.92InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12HOC1=CC=CC2=C1C(=O)C=CC2=O-5.6389119412936258.292097086921276Show Entry
Lupulone Not AvailablePHUB0016811681414.277009704C26H38O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableLSDULPZJLTZEFD-UHFFFAOYSA-N468-28-03,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one414.5869.12e-03 g/l4.34-4.66InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O-6.1442159307113074.96432973444288BeerShow Entry
Myristicin Not AvailablePHUB0016821682192.078644246C11H12O3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableBNWJOHGLIBDBOB-UHFFFAOYSA-N4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole192.2148.28e-01 g/l2.47-2.37InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3COC1=CC(CC=C)=CC2=C1OCO2-4.538876091827281Show Entry
Oleoside 11-methylester Not AvailablePHUB0016831683404.131861593C17H24O11Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableXSCVKBFEPYGZSL-NBLOLSIESA-N2-[(2S,3Z,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid404.3689.83e+00 g/l-1.32-1.61InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3-/t8-,10+,12+,13-,14+,16-,17-/m0/s1COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)[C@@H]1CC(O)=O-2.98108490522882353.865534259711027Olive, greenShow Entry
Oleoside dimethylester Not AvailablePHUB0016841684418.147511657C18H26O11Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableKYVUMEGNMQDSHO-VQQRNZRFSA-Nmethyl (2S,3Z,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate418.3956.17e+00 g/l-0.74-1.83InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-/t9-,11+,13+,14-,15+,17-,18?/m0/s1COC(=O)C[C@H]1\C(=C\C)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC-2.981084905228823512.204412619072176Show Entry
Oleuropein-aglycone Not AvailablePHUB0016851685378.131467668C19H22O8PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Availableoleuropein aglyconeBIWKXNFEOZXNLX-BASWHVEKSA-N31773-95-2methyl (3Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate378.3774.20e-02 g/l2.16-3.95InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-COC(=O)C1=COC(O)\C(=C/C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1-4.2097934479532459.283318444841122Olive oil / Olive, blackShow Entry
Phlorin Not AvailablePHUB0016861686286.10525292C13H18O7PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableXQHXAOBGHLLCBT-ODLWRBBISA-N26660-92-4(2S,4R,6R)-4-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol286.281.59e+01 g/l-1.20-1.25InChI=1S/C13H18O7/c14-5-6-1-10(12(18)13(19)11(6)17)20-9-3-7(15)2-8(16)4-9/h2-4,6,10-19H,1,5H2/t6-,10-,11?,12?,13+/m1/s1OC[C@H]1C[C@@H](OC2=CC(O)=CC(O)=C2)C(O)[C@@H](O)C1O-2.63227944357422859.214071400887553Grapefruit juice / Orange juiceShow Entry
Piperonal Not AvailablePHUB0016871687150.031694053C8H6O3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableSATCULPHIDQDRE-UHFFFAOYSA-N2H-1,3-benzodioxole-5-carbaldehyde150.1338.28e+00 g/l0.79-1.26InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2[H]C(=O)C1=CC2=C(OCO2)C=C1-4.748857576577568Show Entry
5-Heneicosenylresorcinol 2-henicos-1-enylbenzene-1,3-diolPHUB0016881688402.349780721C27H46O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableXCCWOQKGKACPQL-BQYQJAHWSA-N5-[(14E)-henicos-14-en-1-yl]benzene-1,3-diol402.663InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h7-8,22-24,28-29H,2-6,9-21H2,1H3/b8-7+CCCCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Rye5-n-(16-Heneicosenyl)-resorcinol glucuronide / 5-heneicosenylresorcinol sulfate / 5-Heneicosylresorcinol glucuronide / 5-Heneicosenylresorcinol / 5-(Henei-12Z,15Z-cosadienyl)-resorcinol glucuronideShow Entry
1-Acetoxypinoresinol Not AvailablePHUB0016911694416.147117733C22H24O8PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableNATDFORNCKZPCI-FPHUIIFBSA-N(1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate416.4267.88e-02 g/l2.53-3.72InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1COC1=C(O)C=CC(=C1)[C@H]1OC[C@@]2(OC(C)=O)[C@@H]1CO[C@@H]2C1=CC(OC)=C(O)C=C1-3.8192924754612119.608473826521905Olive oilShow Entry
Ligstroside-aglycone Not AvailablePHUB0016921695PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Availablep-HPEA-Elenolic acidOlive oilShow Entry
Ligstroside Not AvailablePHUB0016941697524.18937647C25H32O12PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Availablep-HPEA-Elenolic acid glucosideGMQXOLRKJQWPNB-INPORNBYSA-Nmethyl 3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate524.5197.24e-01 g/l0.77-2.86InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21-,22-,24?,25+/m1/s1[H]C(C)=C1C([H])(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)C1([H])CC(=O)OCCC1=CC=C(O)C=C1-2.98108490522882359.502876651956331Olive oilShow Entry
Secoisolariciresinol di-O-glucoside Not AvailablePHUB0016951698686.278585401C32H46O16PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableSBVBJPHMDABKJV-PGCJWIIOSA-N(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol686.7048.45e-01 g/l-0.28-2.91InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1COC1=C(O)C=CC(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC(OC)=C(O)C=C2)=C1-3.6483772987793289.958288819175213Show Entry
7-Hydroxymatairesinol Not AvailablePHUB0016961699374.136553048C20H22O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableZZSOKNNVDKKSDE-LPHKOSDUSA-N(4R)-3-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one374.3893.67e-02 g/l2.00-4.01InChI=1S/C20H22O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18-19,21-23H,7,10H2,1-2H3/t13-,18?,19+/m0/s1COC1=CC(C[C@H]2COC(=O)C2[C@H](O)C2=CC=C(O)C(OC)=C2)=CC=C1O-3.27367055544520069.6268467638832687-Hydroxymatairesinol / EnterolactoneShow Entry
7-Hydroxysecoisolariciresinol Not AvailablePHUB0016971700378.167853177C20H26O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableVPDBTIFHPUYJJJ-HGUAOMBGSA-N(2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol378.4217.87e-02 g/l1.29-3.68InChI=1S/C20H26O7/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3/t14-,15-,20?/m0/s1COC1=CC(C[C@@H](CO)[C@H](CO)C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O-2.60523836306670559.751463380539823Show Entry
Hydroxytyrosol 2-(3',4'-dihydroxyphenyl)ethanolPHUB0016981701154.062994182C8H10O3PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available2-(3,4-hydroxyphenyl)ethanol; 3,4-DHPEA; 3,4-dihydroxyphenethyl alcohol; 3,4-dihydroxyphenylethanol; 3'-hydroxytyrosol; 4-(2-hydroxyethyl)-1,2-benzenediol; DOPET; homoprotocatechuyl alcoholJUUBCHWRXWPFFH-UHFFFAOYSA-N10597-60-14-(2-hydroxyethyl)benzene-1,2-diol154.1651.74e+01 g/l0.13-0.95InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2OCCC1=CC=C(O)C(O)=C1-2.40994416811072659.44823645704384Olive, black / Olive, greenHydroxytyrosol acetate sulfate / Hydroxytyrosol 4'-sulfate / Hydroxytyrosol 4'-glucuronide / Hydroxytyrosol glucuronide / 3-Hydroxybenzoic acid / Hydroxytyrosol sulfate / Homovanillic acid sulfate / 4'-Hydroxyphenylacetic acid / Hydroxytyrosol 4′-glucuronide / Hydroxytyrosol 3'-glucuronide / Hydroxytyrosol 3'-sulfate / Homovanillic alcohol glucuronide / Hydroxytyrosol sulfoglucuronideShow Entry
3,4-DHPEA-EA Not AvailablePHUB0016991702378.131467668C19H22O8PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available3,4-DHPEA-Elenolic acid mono-aldehyde; Oleuropein-aglycone mono-aldehydeBIWKXNFEOZXNLX-SQOYHTLWSA-Nmethyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate378.3774.20e-02 g/l2.16-3.95InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-/t13-,19+/m0/s1COC(=O)C1=CO[C@@H](O)\C(=C/C)[C@@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1-4.2097934479532459.283318444841122Olive oil / Olive, black / Olive, green3,4-DHPEA-EA glucuronideShow Entry
3,4-DHPEA-EDA Not AvailablePHUB0017001703320.125988364C17H20O6PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available3,4-DHPEA-Elenolic acid Di-Aldehyde; Oleuropein-aglycone di-aldehydeXLPXUPOZUYGVPD-XNJYKOPJSA-N2-(3,4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate320.3414.15e-02 g/l2.71-3.89InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+[H]\C(C)=C(\C=O)C(CC=O)CC(=O)OCCC1=CC(O)=C(O)C=C1-4.4058193554006499.284725973178936Olive oil3,4-DHPEA-EDA glucuronideShow Entry
p-HPEA-EDA Not AvailablePHUB0017011704304.131073744C17H20O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableLigstroside-aglycone di-aldehyde; p-HPEA-Elenolic acid Di-AldehydeVPOVFCBNUOUZGG-VVHNFQOZSA-N2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate304.3421.56e-02 g/l2.95-4.29InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-[H]\C(C)=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1-4.40581935535001459.503740968057729Olive oilShow Entry
p-HPEA-EA Not AvailablePHUB0017021705304.131073744C17H20O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableLigstroside-aglycone mono-aldehyde; p-HPEA-Elenolic acid mono-AldehydeVPOVFCBNUOUZGG-VVHNFQOZSA-N2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate304.3421.56e-02 g/l2.95-4.29InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-[H]\C(C)=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1-4.40581935535001459.503740968057729Olive oilShow Entry
16-O-Methylkahweol Not AvailablePHUB0017031706328.203844762C21H28O3TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableOHVRXOLZRGEGJQ-GVOJMRIRSA-N[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methanol328.4526.92e-03 g/l3.73-4.68InChI=1S/C21H28O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h6-8,10,14,16,18,22H,3-5,9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1CO[C@]1(CO)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C=CC2=C(C=CO2)[C@H]1CC3-2.774478284491035414.358205734399512Green robusta coffee / Robusta coffeeShow Entry
p-Methoxycinnamaldehyde Not AvailablePHUB0017041707162.068079562C10H10O2PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableAXCXHFKZHDEKTP-NSCUHMNNSA-N(2E)-3-(4-methoxyphenyl)prop-2-enal162.1882.78e-01 g/l2.06-2.77InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+COC1=CC=C(\C=C\C=O)C=C1-4.214982657476348Show Entry
Rubrofusarin Not AvailablePHUB0017051708272.068473486C15H12O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableFPNKCZKRICBAKG-UHFFFAOYSA-N5,6-dihydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one272.2561.46e-01 g/l2.90-3.27InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3COC1=CC(O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1-4.72065715686714256.824094816742412Show Entry
Safrole   Not AvailablePHUB0017061709162.068079562C10H10O2Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableZMQAAUBTXCXRIC-UHFFFAOYSA-N5-(prop-2-en-1-yl)-2H-1,3-benzodioxole162.1881.24e+00 g/l2.23-2.12InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2C=CCC1=CC2=C(OCO2)C=C1-4.741508932190474Show Entry
Butein Not AvailablePHUB0017081711272.068473486C15H12O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableAYMYWHCQALZEGT-ORCRQEGFSA-N(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one272.2567.38e-02 g/l2.61-3.57InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1-6.3041981983453337.110531623615194Show Entry
(-)-Phaseollidin Not AvailablePHUB0017091712324.136159124C20H20O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableOFWYIUYVHYPQNX-JXFKEZNVSA-N(1R,10R)-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-5,14-diol324.3762.79e-02 g/l3.79-4.06InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1[H][C@@]12COC3=CC(O)=CC=C3[C@]1([H])OC1=C(CC=C(C)C)C(O)=CC=C21-4.5922456658465819.087967627298111Show Entry
(-)-Phaseollin Not AvailablePHUB0017101713322.12050906C20H18O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableLWTDZKXXJRRKDG-KXBFYZLASA-N(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol322.367.00e-03 g/l4.14-4.66InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1[H][C@@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC1=C2C=CC2=C1C=CC(C)(C)O2-4.4228219097520989.420753775266402Show Entry
(-)-Phaseollinisoflavan Not AvailablePHUB0017111714324.136159124C20H20O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableUUJBHSNXZMGYBT-ZDUSSCGKSA-N6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-2H-chromen-5-ol324.3761.19e-02 g/l3.77-4.43InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1[H][C@]1(COC2=C(C1)C=CC(O)=C2)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1-4.579644219640589.43811666002344Show Entry
(-)-Variabilin Not AvailablePHUB0017121715300.099773615C17H16O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableVVPGAJNPGZZNBM-SJORKVTESA-N(1R,10R)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaen-10-ol300.311.48e-01 g/l2.82-3.31InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1[H][C@]12OC3=C(C=CC(OC)=C3)[C@@]1(O)COC1=C2C=CC(OC)=C1-4.09483880081462312.036948329184675Show Entry
Cyclokievitone Not AvailablePHUB0017131716354.1103383C20H18O6PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableAWLFGFDTGPLHKG-UHFFFAOYSA-N3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one354.3582.57e-02 g/l3.50-4.14InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O-4.63283611894571758.667837305047259Show Entry
Glycinol Not AvailablePHUB0017141717272.068473486C15H12O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableQMXOFBXZEKTJIK-LSDHHAIUSA-N(1S,10S)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol272.2568.45e-01 g/l1.57-2.51InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1[H][C@@]12OC3=C(C=CC(O)=C3)[C@]1(O)COC1=C2C=CC(O)=C1-4.09307486433384159.104196321979753Show Entry
Pisatin Not AvailablePHUB0017151718314.079038171C17H14O6Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableLZMRDTLRSDRUSU-SJORKVTESA-N(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol314.2937.67e-01 g/l1.75-2.61InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1[H][C@]12OC3=CC4=C(OCO4)C=C3[C@@]1(O)COC1=C2C=CC(OC)=C1-4.12190287052445111.975073455591103Show Entry
Dehydrocafestol Not AvailablePHUB0017161719298.193280077C20H26O2TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableJNDHLTWPNCPVFH-UHFFFAOYSA-N{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol298.4268.67e-03 g/l4.20-4.54InChI=1S/C20H26O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h6,9,11,13,16,18,21H,2-5,7-8,10,12H2,1H3CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3-1.82567362240536817.097540830853617Roasted coffeeShow Entry
Dehydrokahweol Not AvailablePHUB0017171720296.177630013C20H24O2TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNHWSMZVXULVGOK-UHFFFAOYSA-N{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10,17-tetraen-17-yl}methanol296.419.38e-03 g/l4.41-4.50InChI=1S/C20H24O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h5-7,9,11,13,16,18,21H,2-4,8,10,12H2,1H3CC12C=CC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3-1.83108847454181917.09754078224996Arabica coffee / Roasted coffeeShow Entry
7-Oxomatairesinol Not AvailablePHUB0017181721372.120902984C20H20O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableIHQUAAXBXPJDEX-FVRDMJKUSA-N(4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one372.3731.82e-02 g/l3.17-4.31InChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18,21-22H,7,10H2,1-2H3/t13-,18?/m0/s1COC1=CC(C[C@H]2COC(=O)C2C(=O)C2=CC=C(O)C(OC)=C2)=CC=C1O-4.5928326097983888.212630456465616Show Entry
Anhydro-secoisolariciresinol Not AvailablePHUB0017191722344.162373873C20H24O5PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableROGUIJKVZZROIQ-UHFFFAOYSA-N4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol344.4071.35e-02 g/l3.13-4.41InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3COC1=CC(CC2COCC2CC2=CC(OC)=C(O)C=C2)=CC=C1O-3.998399461443199.963158766241396Show Entry
Arctigenin Not AvailablePHUB0017201723372.157288493C21H24O6PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableNQWVSMVXKMHKTF-JKSUJKDBSA-N(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one372.4171.06e-02 g/l3.20-4.54InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC-4.4148928912687639.945546155194782Show Entry
Conidendrin Not AvailablePHUB0017211724356.125988364C20H20O6PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableCAYMSCGTKZIVTN-PJIJBLCYSA-N(3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one356.3741.94e-02 g/l2.68-4.26InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1COC1=CC2=C(C=C1O)[C@H]([C@@H]1COC(=O)[C@@H]1C2)C1=CC=C(O)C(OC)=C1-4.5901097395065399.587003085502715Show Entry
Cyclolariciresinol Not AvailablePHUB0017221725360.157288493C20H24O6PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableOGFXBIXJCWAUCH-KPHUOKFYSA-N(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol360.4062.74e-02 g/l1.79-4.12InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1-2.6036864610410469.83820407739868Show Entry
Dimethylmatairesinol Not AvailablePHUB0017231726386.172938557C22H26O6PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableSNAOLIMFHAAIER-DLBZAZTESA-N(3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one386.4443.17e-03 g/l4.04-5.09InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3/t16-,17+/m0/s1COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(OC)C=C2)C=C1-4.290603827427645Show Entry
Episesaminol Not AvailablePHUB0017251728370.10525292C20H18O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableKQRXQIPRDKVZPW-ICCDWZQGSA-N6-[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol370.3573.53e-01 g/l1.98-3.02InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20-/m0/s1[H][C@]12CO[C@@H](C3=CC4=C(OCO4)C=C3O)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1-3.77519755647567269.352988645058153Show Entry
Isohydroxymatairesinol Not AvailablePHUB0017261729374.136553048C20H22O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableBTXZSJTULWTSJG-BIENJYKASA-N(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one374.3893.17e-02 g/l2.06-4.07InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)22)7-13-14(10-21)19(27-20(13)24)12-4-6-16(23)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1[H][C@@]1(CO)[C@H](OC(=O)[C@]1([H])CC1=CC(OC)=C(O)C=C1)C1=CC=C(O)C(OC)=C1-2.64722005187645159.626466651515488Show Entry
Isolariciresinol Not AvailablePHUB0017271730360.157288493C20H24O6PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableOGFXBIXJCWAUCH-KPHUOKFYSA-N(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol360.4062.74e-02 g/l1.79-4.12InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1-2.6036864610410469.83820407739868Show Entry
Lariciresinol-sesquilignan Not AvailablePHUB0017281731556.230847359C30H36O10PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableMWGNJVCCJCKLGJ-UHFFFAOYSA-N1-(4-hydroxy-3-methoxyphenyl)-2-(4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)propane-1,3-diol556.6081.32e-02 g/l2.46-4.63InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3COC1=CC(CC2COC(C2CO)C2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O-2.63933268770722859.749884254914544Show Entry
Medioresinol Not AvailablePHUB0017291732388.152203113C21H24O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableVJOBNGRIBLNUKN-ITZZLVQVSA-N4-[(3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol388.4163.95e-02 g/l2.26-3.99InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21?/m0/s1[H][C@]12COC(C3=CC(OC)=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1-3.77136424010658779.207220513876575Show Entry
Nortrachelogenin Not AvailablePHUB0017301733374.136553048C20H22O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableZITBJWXLODLDRH-XOBRGWDASA-N(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one374.3892.75e-02 g/l1.88-4.13InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1COC1=C(O)C=CC(C[C@H]2COC(=O)[C@]2(O)CC2=CC(OC)=C(O)C=C2)=C1-4.11121117801196259.641583479050139Show Entry
Secoisolariciresinol-sesquilignan Not AvailablePHUB0017311734558.246497424C30H38O10PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableXPALWKWOFOYYIV-UHFFFAOYSA-N2-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol558.6247.62e-03 g/l2.65-4.86InChI=1S/C30H38O10/c1-37-26-12-18(4-7-23(26)34)10-21(15-31)22(16-32)11-19-5-9-25(28(13-19)39-3)40-29(17-33)30(36)20-6-8-24(35)27(14-20)38-2/h4-9,12-14,21-22,29-36H,10-11,15-17H2,1-3H3COC1=CC(CC(CO)C(CO)CC2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O-2.6032091933503699.750029058840676Show Entry
Sesamin Not AvailablePHUB0017321735354.1103383C20H18O6PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailablePEYUIKBAABKQKQ-AFHBHXEDSA-N5-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole354.3582.24e-02 g/l2.25-4.20InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1-3.7750497381707224SesaminShow Entry
Sesaminol Not AvailablePHUB0017331736370.10525292C20H18O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableKQRXQIPRDKVZPW-ZACCDXADSA-N6-[(1S,4S)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol370.3573.53e-01 g/l1.98-3.02InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12?,13?,19-,20-/m1/s1OC1=CC2=C(OCO2)C=C1[C@H]1OCC2C1CO[C@@H]2C1=CC2=C(OCO2)C=C1-3.77519755647567269.352988645058153Show Entry
Sesamol Not AvailablePHUB0017341737138.031694053C7H6O3PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableLUSZGTFNYDARNI-UHFFFAOYSA-N2H-1,3-benzodioxol-5-ol138.1227.73e+01 g/l0.89-0.25InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2OC1=CC2=C(OCO2)C=C1-4.7393687449432919.794858956698127Show Entry
Sesamolin Not AvailablePHUB0017351738370.10525292C20H18O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableZZMNWJVJUKMZJY-AFHBHXEDSA-N5-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole370.3571.02e-01 g/l2.21-3.56InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC2=C(OCO2)C=C1-3.7968570256106493Show Entry
Sesamolinol Not AvailablePHUB0017361739372.120902984C20H20O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableOJVGWDJIYBTWDS-AFHBHXEDSA-N4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol372.3731.08e-01 g/l2.15-3.54InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC(OC)=C(O)C=C1-3.812399327664121710.277612395629701Show Entry
Syringaresinol Not AvailablePHUB0017371740418.162767797C22H26O8PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableKOWMJRJXZMEZLD-UHFFFAOYSA-N4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol418.4424.79e-02 g/l2.23-3.94InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1-3.74141841111889759.001968892253409Show Entry
Todolactol A Not AvailablePHUB0017381741376.152203113C20H24O7PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableVUKYFJWPBAAZAU-UHFFFAOYSA-N4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol376.4051.25e-01 g/l1.26-3.48InChI=1S/C20H24O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19-24H,7,10H2,1-2H3COC1=CC(CC2C(O)OCC2C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O-3.1945434337512579.746164413621205Show Entry
Sitosterol Not AvailablePHUB0017401743414.38616623C29H50OTerpenoidsPhytosterolsNot AvailableNot AvailableNot AvailableNot Available(-)-β-Sitosterol; 22,23-Dihydrostigmasterol; 24α-Ethylcholesterol; Azuprostat; Cupreol; Nimbosterol; Triastonal; α-Dihydrofucosterol; β-SitosterinKZJWDPNRJALLNS-VJSFXXLFSA-N83-46-5(1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol414.7181.84e-05 g/l7.27-7.35InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C-1.39724377029262918.20428950550382Roasted coffeeShow Entry
Trilobatin Not AvailablePHUB0017411744422.121296908C20H22O10PolyphenolsFlavonoidsDihydrochalconesNot AvailableNot AvailableNot Availablep-Phloridzin; p-Phlorizin; phloretin 4'-glucosideHNSCHTXMUKISFH-UHZRXMQZSA-N4192-90-91-(2,6-dihydroxy-4-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one422.3861.51e+00 g/l0.57-2.45InChI=1S/C20H22O10/c21-10-4-1-9(2-5-10)3-6-12(22)15-13(23)7-11(8-14(15)24)29-20-18(27)16(25)17(26)19(28)30-20/h1-2,4-5,7-8,16-21,23-28H,3,6H2/t16-,17-,18+,19-,20+/m0/s1O[C@H]1O[C@@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O-3.7117910250985378.747677602811091StrawberryShow Entry
Punicalagin Not AvailablePHUB00174217451084.066539502C48H28O30PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableHDP-gallagyl-hexosideBFMMRDUWGRKGNX-UHFFFAOYSA-N3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde1084.7221.90e+00 g/l3.28-2.76InChI=1S/C48H28O30/c49-5-16-40(76-46(70)20-7(1-11(50)30(58)34(20)62)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)9-3-13(52)28(56)32(60)18(9)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)19-10(45(69)75-39)4-14(53)29(57)33(19)61/h1-5,15-16,39-40,50-66H,6H2OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(O)C(O)=C(O)C=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C=O-4.3523385782121094.3196457126570085Pomegranate / Pomegranate juiceEllagic acidShow Entry
(-)-Epicatechin-5-O-glucuronide Not AvailablePHUB0017431746466.111126148C21H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)KGLMKAPOVXBIJB-FVNRAWLNSA-N6-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid466.3952.92e+00 g/l0.01-2.20InChI=1S/C21H22O12/c22-8-4-13-9(6-12(25)18(31-13)7-1-2-10(23)11(24)3-7)14(5-8)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15?,16?,17?,18-,19?,21?/m1/s1O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O-3.68682690565320352.9302345525762274(-)-EpicatechinShow Entry
5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide 4-Hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-glucuronidePHUB0017451748402.116211528C17H22O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids4-hydroxy-5-(3-hydroxyphenyl)valeric acid-4-glucuronide; 4-hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-glucuronide; 5-(4-hydroxyphenyl)-4-hydroxyvaleric acid-4-glucuronide; 5-(4'-hydroxyphenyl)-4-hydroxyvaleric acid-4'-glucuronideLLKUARGHNZMSRT-UHFFFAOYSA-N402.352InChI=1S/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-10(9(19)6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1(-)-EpicatechinShow Entry
(-)-Epicatechin-7-O-glucuronide (−)-Epicatechin-7-glucuronidePHUB0017461751466.111126148C21H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)FDWDKTKDGDLDTP-HUTRNBJCSA-N6-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid466.3952.68e+00 g/l0.04-2.24InChI=1S/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15?,16?,17?,18-,19?,21?/m1/s1O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O-3.6868267780566232.8439218919579714(-)-EpicatechinShow Entry
3'-O-Methyl-epicatechin Not AvailablePHUB0017471752304.094688235C16H16O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)NJHJXXLBWQXMRO-CZUORRHYSA-N(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol304.2983.25e-01 g/l1.30-2.97InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2-3.28999918576382789.307243628972142(-)-EpicatechinShow Entry
4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide Not AvailablePHUB0017481753416.131861593C18H24O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids4-hydroxy-5-(3-methoxyphenyl)valeric acid-4- glucuronide; 5-(3-methoxyphenyl)-4-hydroxyvaleric acid-4-glucuronide; 5-(3'-methoxyphenyl)-4-hydroxyvaleric acid-4'-glucuronide; 5-(3'-Methoxyphenyl)-gamma-hydroxyvaleric acid-4'-O-glucuronideWOBDOUCWWPCYBL-UHFFFAOYSA-N6-[4-(4-carboxy-2-hydroxybutyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid416.3794.05e+00 g/l-0.68-2.01InChI=1S/C18H24O11/c1-27-11-7-8(6-9(19)3-5-12(20)21)2-4-10(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h2,4,7,9,13-16,18-19,22-24H,3,5-6H2,1H3,(H,20,21)(H,25,26)COC1=CC(CC(O)CCC(O)=O)=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O-2.74162077658772053.0674226360895913(-)-EpicatechinShow Entry
5-(3'-Hydroxyphenyl)-gamma-hydroxyvaleric acid Not AvailablePHUB0017491754210.089208931C11H14O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsCBCIWEQMPVKOHC-UHFFFAOYSA-N4-hydroxy-5-(3-hydroxyphenyl)pentanoic acid210.2291.84e+00 g/l0.99-2.06InChI=1S/C11H14O4/c12-9-3-1-2-8(6-9)7-10(13)4-5-11(14)15/h1-3,6,10,12-13H,4-5,7H2,(H,14,15)OC(CCC(O)=O)CC1=CC=CC(O)=C1-2.7481689055989854.290378009827262(-)-EpicatechinShow Entry
5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate Not AvailablePHUB0017501755290.046023965C11H14O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsDMBFBGLRQKIWGT-UHFFFAOYSA-M4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid290.29InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)/p-1OC(CCC(O)=O)CC1=CC=CC(OS(O)(=O)=O)=C1-2.7537311905121236-1.826559620626747(-)-EpicatechinShow Entry
5-(Phenyl)-gamma-valerolactone-3'-sulfate 5-(Phenyl)-γ-valerolactone-3′-sulfatePHUB0017511756272.03545928C11H12O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsDPRDYFJWDRNYAZ-UHFFFAOYSA-M{3-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid272.27InChI=1S/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)/p-1OS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1-7.043280594324714-1.9812497991221525(-)-Epicatechin / Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-olsShow Entry
4-Hydroxybenzoic acid -3-sulfate Not AvailablePHUB0017521757233.983423707C7H6O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsGSFKEOSQCKWCLH-UHFFFAOYSA-N4-hydroxy-3-(sulfooxy)benzoic acid234.18InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)OC(=O)C1=CC=C(O)C(OS(O)(=O)=O)=C1-4.517435120762647-2.6957594299758703(-)-Epicatechin / Caffeic acidShow Entry
3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate Not AvailablePHUB0017531758262.014723836C9H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsMIMULQQHBAZGER-UHFFFAOYSA-N3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid262.23InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)OC(=O)CCC1=CC=C(O)C(OS(O)(=O)=O)=C1-4.413439904857457-2.231573080921956(-)-Epicatechin / Caffeic acidShow Entry
5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronide Not AvailablePHUB0017541759384.105646844C17H20O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids5-(3-hydroxyphenyl)-γ-valerolactone-4-glucuronide; 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-glucuronide; 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-4'-glucuronideOTBJYBQGMPICIK-UHFFFAOYSA-N3,4,5-trihydroxy-6-{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid384.3376.45e+00 g/l-0.22-1.78InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)OC1C(O)C(OC2=CC=C(CC3CCC(=O)O3)C=C2O)OC(C1O)C(O)=O-3.6868279752750163.0598960355045133(-)-EpicatechinShow Entry
5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate 5-(4'-Hydroxyphenyl)-γ-valerolactone-3'-sulfatePHUB0017551760288.0303739C11H12O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsYAXFVDUJDAQPTJ-MRVPVSSYSA-M(2-hydroxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid288.27InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)/p-1/t8-/m1/s1OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1OS(O)(=O)=O-4.413491424833225-2.1298547235396534(-)-Epicatechin / Black tea Flavan-3-ols / Almond Flavan-3-ols / Apple Flavan-3-olsShow Entry
Taxifolin Not AvailablePHUB0017561761304.058302726C15H12O7PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableDihydroquercetin; trans-DihydroquercetinCXQWRCVTCMQVQX-LSDHHAIUSA-N480-18-2(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one304.2541.16e+00 g/l1.07-2.42InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1-4.0406080050107417.742827034290162StrawberryShow Entry
Agrimoniin Not AvailablePHUB00175817631870.158111979C82H54O52PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableBZAFROBDXRJYTQ-JVEQELPQSA-N82203-01-8(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32,34,36-dodecaen-20-yl 2-[5-({[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate1871.2822.53e+00 g/l4.08-2.87InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1OC1=CC(=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)O[C@H]2O[C@@H]3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]3[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@@H]23)=C1O)C(=O)O[C@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12-5.9111147575630397.056737463244186StrawberryShow Entry
3-Hydroxyphloretin 2'-glucoside Not AvailablePHUB0017591764452.131861593C21H24O11PolyphenolsFlavonoidsDihydrochalconesNot AvailableNot AvailableNot AvailableAONTYURQWYQJNQ-OBJCFNGXSA-N1-(2,4-dihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one452.4121.44e+00 g/l0.27-2.50InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18+,19+,20-,21-/m1/s1OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O-2.9810923463048277.863305247200087Show Entry
3-Hydroxyphloretin-2'-xylosyl-glucoside Not AvailablePHUB0017601765584.17412033C26H32O15PolyphenolsFlavonoidsDihydrochalconesNot AvailableNot AvailableNot AvailableILXISCCVBSLKSX-VRARJMDQSA-N1-(2,4-dihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one584.5272.75e+00 g/l-0.35-2.33InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O-3.67267820955562877.863291598802946Show Entry
Dihydromyricetin 3-O-rhamnoside Not AvailablePHUB0017611766466.111126148C21H22O12PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableQMGYCEQXKDMHDB-UHFFFAOYSA-N5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one466.3954.91e+00 g/l0.80-1.98InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O-3.61218287500042357.720757334608036Show Entry
Dihydroquercetin Not AvailablePHUB0017621767304.058302726C15H12O7PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableCXQWRCVTCMQVQX-YSSOQSIOSA-N(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one304.2541.16e+00 g/l1.07-2.42InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14?,15-/m1/s1OC1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1-4.0406080050107417.742827034290162Show Entry
Dihydroquercetin 3-O-rhamnoside Not AvailablePHUB0017631768450.116211528C21H22O11PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableZROGCCBNZBKLEL-MPRHSVQHSA-N(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one450.3963.64e+00 g/l0.79-2.09InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O-3.61218287500042357.741338581479792Show Entry
Glabridin Not AvailablePHUB0017641769324.136159124C20H20O4PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableLBQIJVLKGVZRIW-ZDUSSCGKSA-N59870-68-74-[(3R)-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol324.3769.26e-03 g/l3.81-4.54InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1CC1(C)OC2=C(C=C1)C1=C(C[C@@H](CO1)C1=C(O)C=C(O)C=C1)C=C2-4.585986790583699.516526753486659LiquoriceShow Entry
Glepidotin B Not AvailablePHUB0017651770340.131073744C20H20O5PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableATJOIGKHVRPLSM-UHFFFAOYSA-N3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one340.3757.77e-02 g/l2.88-3.64InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3CC(C)=CCC1=C2OC(C(O)C(=O)C2=C(O)C=C1O)C1=CC=CC=C1-4.0440578219822777.590153768004449Show Entry
Hispaglabridin A Not AvailablePHUB0017661771392.198759382C25H28O4PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableHZHXMXSXYQCAIG-KRWDZBQOSA-N4-[(3R)-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol392.4951.14e-03 g/l5.18-5.54InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1CC(C)=CCC1=C(O)C(=CC=C1O)[C@@H]1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1-4.5859869495395539.32374068632322Show Entry
Isoliquiritigenin Not AvailablePHUB0017671772256.073558866C15H12O4PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableDXDRHHKMWQZJHT-FPYGCLRLSA-N(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one256.2575.51e-02 g/l3.04-3.67InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)C1=C(O)C=C(O)C=C1-6.3529469613299557.110975707646942Show Entry
Kievitone Not AvailablePHUB0017681773356.125988364C20H20O6PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableMERHMOCEIBOOMA-UHFFFAOYSA-N3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one356.3742.76e-02 g/l2.99-4.11InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1-4.926771890286287.664940285177038Show Entry
4',6,7-Trihydroxyisoflavanone Not AvailablePHUB0017711780270.052823422C15H10O5PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailableGYLUFQJZYAJQDI-UHFFFAOYSA-N6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one270.241.14e-01 g/l3.08-3.37InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18HOC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O-5.3221255730616596.582051557346977Show Entry
3',4',7-Trihydroxyisoflavanone Not AvailablePHUB0017721781270.052823422C15H10O5PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailableDDKGKOOLFLYZDL-UHFFFAOYSA-N3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one270.241.06e-01 g/l3.05-3.41InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18HOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1-5.336202441102056.4751111499991385Show Entry
4',7,8-Trihydroxyisoflavanone Not AvailablePHUB0017731782270.052823422C15H10O5PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailableBMZFZTMWBCFKSS-UHFFFAOYSA-N7,8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one270.241.29e-01 g/l3.09-3.32InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19HOC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O-5.3904187605547916.7007541937492885Show Entry
Equol 3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-olPHUB0017741783242.094294311C15H14O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)ADFCQWZHKCXPAJ-GFCCVEGCSA-N(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol242.2744.45e-02 g/l2.91-3.74InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1OC1=CC=C(C=C1)[C@H]1COC2=CC(O)=CC=C2C1-4.8555396839564299.632070985862319Daidzein / DaidzinShow Entry
3''-Hydroxy-O-desmethylangolensin Not AvailablePHUB0017751784274.084123551C15H14O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)FTSPBXSUUGOKEQ-UHFFFAOYSA-N1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)propan-1-one274.2721.47e-01 g/l2.52-3.27InChI=1S/C15H14O5/c1-8(9-2-5-12(17)14(19)6-9)15(20)11-4-3-10(16)7-13(11)18/h2-8,16-19H,1H3CC(C(=O)C1=CC=C(O)C=C1O)C1=CC(O)=C(O)C=C1-4.9122027832287687.825646844865375Show Entry
O-Desmethylangolensin Not AvailablePHUB0017771786258.089208931C15H14O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)JDJPNKPFDDUBFV-UHFFFAOYSA-N1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one258.2738.39e-02 g/l2.98-3.49InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3CC(C(=O)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1-4.9122020768597947.832217860074098DaidzeinShow Entry
Angolensin Not AvailablePHUB0017781787272.104858995C16H16O4Not AvailableNot AvailableNot AvailablePolyphenolsFlavonoidsIsoflavonesCCOJFDRSZSSKOG-UHFFFAOYSA-N1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one272.33.54e-02 g/l3.49-3.89InChI=1S/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1-4.8242061450523377.841766529269605Angolensin / FormononetinShow Entry
6'-Hydroxyangolensin Not AvailablePHUB0017791788288.099773615C16H16O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)UDALNYNLNYDPMV-UHFFFAOYSA-N2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one288.2998.21e-02 g/l3.21-3.55InChI=1S/C16H16O5/c1-9(10-3-5-12(21-2)6-4-10)16(20)15-13(18)7-11(17)8-14(15)19/h3-9,17-19H,1-2H3COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1O-4.61232640615097.945966471915967Show Entry
(+)-Borneol Not AvailablePHUB0017801789154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableDTGKSKDOIYIVQL-QXFUBDJGSA-N464-43-7154.253InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2Show Entry
3-endo-Hydroxycamphor Not AvailablePHUB0017811790168.115029755C10H16O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableAXMKZEOEXSKFJI-UHFFFAOYSA-N3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one168.2367.27e+00 g/l1.60-1.36InChI=1S/C10H16O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7,11H,4-5H2,1-3H3CC1(C)C2CCC1(C)C(=O)C2O-3.616235912140463713.131147891768489Show Entry
5-endo-Hydroxycamphor (5S)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-onePHUB0017821791168.115029755C10H16O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available(+)-5-exo-hydroxycamphor; 5-endo-Hydroxycamphor; 5-Exo-HydroxycamphorDJQYBVLXBVJHMU-UHFFFAOYSA-N13948-58-85-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one168.2361.24e+01 g/l1.12-1.13InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3[H]C1(O)CC2(C)C(=O)CC1C2(C)C-2.85077788415471114.881161111936825Show Entry
2,5-Bornanedione Not AvailablePHUB0017841793166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableUDIUFGIXIGLRSM-UHFFFAOYSA-N1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione166.227.00e+00 g/l1.69-1.38InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3CC1(C)C2CC(=O)C1(C)CC2=O-7.17316894255698719.055620999466807Show Entry
2,3-Bornanedione Not AvailablePHUB0017851794166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableVNQXSTWCDUXYEZ-UHFFFAOYSA-N1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione166.221.49e+00 g/l2.57-2.05InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3CC1(C)C2CCC1(C)C(=O)C2=O-8.8140456250687919.51802626576448Show Entry
Isoborneol Not AvailablePHUB0017861795154.1357652C10H18ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableDTGKSKDOIYIVQL-UHFFFAOYSA-N1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol154.2538.05e-01 g/l2.83-2.28InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3[H]C1(O)CC2CCC1(C)C2(C)C-0.784650260165729919.60482336496175Show Entry
2,3-Dihydroxy-p-cymene Not AvailablePHUB0017871796166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableLYUBXLHGANLIMX-UHFFFAOYSA-N3-methyl-6-(propan-2-yl)benzene-1,2-diol166.223.31e+00 g/l2.19-1.70InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3CC(C)C1=CC=C(C)C(O)=C1O-6.0376200616266449.886502174920727CarvacrolShow Entry
2-(-3-Hydroxy-4-methylphenyl)propan-2-ol Not AvailablePHUB0017881797166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableYZZAPGQHAYCEDP-UHFFFAOYSA-N5-(2-hydroxypropan-2-yl)-2-methylphenol166.227.69e+00 g/l1.95-1.33InChI=1S/C10H14O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4-6,11-12H,1-3H3CC1=CC=C(C=C1O)C(C)(C)O-2.97945979504664669.708431195174487CarvacrolShow Entry
2-(-3-Hydroxy-4-methylphenyl)propan-1-ol Not AvailablePHUB0017891798166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableVHOPRFFVGRPDLW-UHFFFAOYSA-N5-(1-hydroxypropan-2-yl)-2-methylphenol166.224.29e+00 g/l1.79-1.59InChI=1S/C10H14O2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3-5,8,11-12H,6H2,1-2H3CC(CO)C1=CC=C(C)C(O)=C1-2.62942564987787910.373819372857572CarvacrolShow Entry
2-Hydroxymethyl-5-(1-methylethyl)phenol Not AvailablePHUB0017901799166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableXAZMRAYQQJAAJE-UHFFFAOYSA-N2-(hydroxymethyl)-5-(propan-2-yl)phenol166.222.81e+00 g/l2.07-1.77InChI=1S/C10H14O2/c1-7(2)8-3-4-9(6-11)10(12)5-8/h3-5,7,11-12H,6H2,1-2H3CC(C)C1=CC=C(CO)C(O)=C1-2.90634353479355849.994698562106699CarvacrolShow Entry
2-(3-Hydroxy-4-methylphenyl)propionic acid Not AvailablePHUB0017911800180.078644246C10H12O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableFLJNIIPLPDDCKB-UHFFFAOYSA-N2-(3-hydroxy-4-methylphenyl)propanoic acid180.2031.81e+00 g/l1.69-2.00InChI=1S/C10H12O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3-5,7,11H,1-2H3,(H,12,13)CC(C(O)=O)C1=CC=C(C)C(O)=C1-5.9526637882373314.243485206335493CarvacrolShow Entry
2-Hydroxymethyl-4-(1-methylethyl)benzoic acid Not AvailablePHUB0017921801180.078644246C10H12O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableQHKBRMHTGGMYFC-UHFFFAOYSA-N2-hydroxy-4-(propan-2-yl)benzoic acid180.2036.58e-01 g/l3.18-2.44InChI=1S/C10H12O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6,11H,1-2H3,(H,12,13)CC(C)C1=CC=C(C(O)=O)C(O)=C1-6.2898651307528122.9585638002169423CarvacrolShow Entry
2-(4-Hydroxymethyl-3-hydroxyphenyl)propan-1-ol Not AvailablePHUB0017931802210.052823422C10H10O5Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableGEEHXFLAKPWXJJ-UHFFFAOYSA-N4-(1-carboxyethyl)-2-hydroxybenzoic acid210.185InChI=1S/C10H10O5/c1-5(9(12)13)6-2-3-7(10(14)15)8(11)4-6/h2-5,11H,1H3,(H,12,13)(H,14,15)CC(C(O)=O)C1=CC(O)=C(C=C1)C(O)=O-6.2970571626726942.689858297991086CarvacrolShow Entry
2-hydroxy-1,8-cineol Not AvailablePHUB0017941803170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableYVCUGZBVCHODNB-UHFFFAOYSA-N1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol170.2525.09e+00 g/l1.83-1.52InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3CC1(C)OC2(C)CCC1CC2O-3.24146765993636413.987956881718418Show Entry
3-hydroxy-1,8-cineol Not AvailablePHUB0017951804170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableWHIKIYRWRMRQNK-UHFFFAOYSA-N1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol170.2525.41e+00 g/l1.37-1.50InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3CC12CCC(C(O)C1)C(C)(C)O2-2.900307368105399214.767930114070873Show Entry
9-hydroxy-1,8-cineol Not AvailablePHUB0017961805170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableHTGSXANWVMWFEM-UHFFFAOYSA-N{1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl}methanol170.2522.47e+00 g/l1.43-1.84InChI=1S/C10H18O2/c1-9-5-3-8(4-6-9)10(2,7-11)12-9/h8,11H,3-7H2,1-2H3CC1(CO)OC2(C)CCC1CC2-3.076197692875420714.365803171295331Show Entry
1,4-cineol Not AvailablePHUB0017971806154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableRFFOTVCVTJUTAD-UHFFFAOYSA-N1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane154.2535.76e-02 g/l2.31-3.43InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3CC(C)C12CCC(C)(CC1)O2-4.20967657347654Show Entry
3,8-dihydroxy-1,4-cineol Not AvailablePHUB0017981807186.12559444C10H18O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableKWUCVCDZTRQQPX-UHFFFAOYSA-N1-(2-hydroxypropan-2-yl)-4-methyl-7-oxabicyclo[2.2.1]heptan-2-ol186.2515.78e+01 g/l0.52-0.51InChI=1S/C10H18O3/c1-8(2,12)10-5-4-9(3,13-10)6-7(10)11/h7,11-12H,4-6H2,1-3H3CC(C)(O)C12CCC(C)(CC1O)O2-3.22640780779041313.603509792600324Show Entry
8,9-dihydroxy-1,4-cineol Not AvailablePHUB0017991808186.12559444C10H18O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableVDGWZBHXSPRRBU-UHFFFAOYSA-N2-{4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl}propane-1,2-diol186.2513.56e+01 g/l0.23-0.72InChI=1S/C10H18O3/c1-8-3-5-10(13-8,6-4-8)9(2,12)7-11/h11-12H,3-7H2,1-2H3CC(O)(CO)C12CCC(C)(CC1)O2-3.10698983742088313.100387357398626Show Entry
1,4-cineol-8-en-9-ol Not AvailablePHUB0018001809152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableMGWCZWRIXPJAHH-UHFFFAOYSA-N1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[2.2.1]heptane152.2372.49e-01 g/l2.74-2.79InChI=1S/C10H16O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h1,4-7H2,2-3H3CC(=C)C12CCC(C)(CC1)O2-4.2371439855467905Show Entry
9-hydroxy-1,4-cineol Not AvailablePHUB0018011810170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableNXEIGUMTZKRRMT-UHFFFAOYSA-N2-{4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl}propan-1-ol170.2522.54e+00 g/l1.29-1.83InChI=1S/C10H18O2/c1-8(7-11)10-5-3-9(2,12-10)4-6-10/h8,11H,3-7H2,1-2H3CC(CO)C12CCC(C)(CC1)O2-2.628414496690007615.389541617078173Show Entry
1,4-cineol-9-carboxylic acid Not AvailablePHUB0018021811184.109944375C10H16O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableYTDSBNPGHYIQBA-UHFFFAOYSA-N2-{4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl}propanoic acid184.2356.16e+00 g/l1.68-1.48InChI=1S/C10H16O3/c1-7(8(11)12)10-5-3-9(2,13-10)4-6-10/h7H,3-6H2,1-2H3,(H,11,12)CC(C(O)=O)C12CCC(C)(CC1)O2-4.2135102203941094.53040810903512Show Entry
2-exo-hydroxy-1,4-cineol Not AvailablePHUB0018031812170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableIFQZADDJTDGGCP-UHFFFAOYSA-N1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol170.2525.32e+00 g/l1.37-1.51InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3CC(C)C12CCC(C)(O1)C(O)C2-3.276575681454134713.907691629048617Show Entry
Citral (E) Not AvailablePHUB0018041813152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableWTEVQBCEXWBHNA-JXMROGBWSA-N(2E)-3,7-dimethylocta-2,6-dienal152.2374.00e-01 g/l3.37-2.58InChI=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-4.056096067340819Ginseng8-hydroxy-3,7-dimethyl-2,6-octadienal / 3,7-dimethyl-2,6-octadienedial / 3-hydroxy-3,7-dimethyl-6-octenedioic acid / 3,7-dimethyl-6-octenedioic acid / 3,8-dihydroxy-3,7-dimethyl-6-octenoic acid / Geranic acidShow Entry
8-hydroxy-3,7-dimethyl-2,6-octadienal Not AvailablePHUB0018051814168.115029755C10H16O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableWTWGQWLNUNSMGM-TXFIJWAUSA-N(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienal168.2361.48e+00 g/l1.79-2.06InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+C\C(CO)=C/CC\C(C)=C\C=O-2.079706816327340716.644017338071922Citral (E)Show Entry
3,7-dimethyl-2,6-octadienedial Not AvailablePHUB0018061815166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableGRHWFPUCRVCMRY-TXFIJWAUSA-N(2E,6E)-2,6-dimethylocta-2,6-dienedial166.225.17e-01 g/l2.22-2.51InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+C\C(CC\C=C(/C)C=O)=C/C=O-3.809786723788985Citral (E)Show Entry
3-hydroxy-3,7-dimethyl-6-octenedioic acid Not AvailablePHUB0018081817216.099773615C10H16O5Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableRVEOVEAQOKTDAX-QPJJXVBHSA-N(2E)-6-hydroxy-2,6-dimethyloct-2-enedioic acid216.2333.81e+00 g/l0.60-1.75InChI=1S/C10H16O5/c1-7(9(13)14)4-3-5-10(2,15)6-8(11)12/h4,15H,3,5-6H2,1-2H3,(H,11,12)(H,13,14)/b7-4+C\C(=C/CCC(C)(O)CC(O)=O)C(O)=O-2.89458766508970024.004584964837534Citral (E)Show Entry
3,7-dimethyl-6-octenedioic acid Not AvailablePHUB0018091818200.104858995C10H16O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableKWIQWVWDQRSGSQ-VMPITWQZSA-N(2E)-2,6-dimethyloct-2-enedioic acid200.2349.81e-01 g/l1.68-2.31InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+CC(CC\C=C(/C)C(O)=O)CC(O)=O4.195046373749182Citral (E)Show Entry
3,8-dihydroxy-3,7-dimethyl-6-octenoic acid Not AvailablePHUB0018101819202.12050906C10H18O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableXBOMFRFUZPLPIE-YWEYNIOJSA-N(6Z)-3,8-dihydroxy-3,7-dimethyloct-6-enoic acid202.254.88e+00 g/l0.24-1.62InChI=1S/C10H18O4/c1-8(7-11)4-3-5-10(2,14)6-9(12)13/h4,11,14H,3,5-7H2,1-2H3,(H,12,13)/b8-4-C\C(CO)=C\CCC(C)(O)CC(O)=O-2.07970427565353244.663181395713434Citral (E)Show Entry
isopulegone Not AvailablePHUB0018111820154.1357652C10H18ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableZYTMANIQRDEHIO-UHFFFAOYSA-N5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol154.2531.28e+00 g/l2.69-2.08InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3CC1CCC(C(O)C1)C(C)=C-0.84566143491012919.465337368746848Show Entry
(6E)-3,7-dimethyl-6-octene-1,8-dioic acid Not AvailablePHUB0018121821200.104858995C10H16O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableKWIQWVWDQRSGSQ-VMPITWQZSA-N(2E)-2,6-dimethyloct-2-enedioic acid200.2349.81e-01 g/l1.68-2.31InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+CC(CC\C=C(/C)C(O)=O)CC(O)=O4.195046373749182Show Entry
(+)-fenchone Not AvailablePHUB0018131822152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableLHXDLQBQYFFVNW-UHFFFAOYSA-N1,3,3-trimethylbicyclo[2.2.1]heptan-2-one152.2378.83e-01 g/l2.54-2.24InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3CC1(C)C2CCC(C)(C2)C1=O-7.59374094275877456-endo-hydroxyfenchone / 6-exo-hydroxyfenchone / 10-hydroxyfenchoneShow Entry
6-endo-hydroxyfenchone (1S,4R,6R)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-onePHUB0018141823168.115029755C10H16O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableRBJVDSYEMJHFOC-UHFFFAOYSA-N851210-94-16-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one168.2369.79e+00 g/l1.07-1.24InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(3,5-6)8(9)12/h6-7,11H,4-5H2,1-3H3CC1(C)C2CC(O)C(C)(C2)C1=O-3.003565911221713214.53185662729375(+)-fenchoneShow Entry
6-exo-hydroxyfenchone (1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-onePHUB0018151824168.115029755C10H16O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableRBJVDSYEMJHFOC-BYULHYEWSA-N851210-93-0(1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one168.2369.79e+00 g/l1.07-1.24InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(3,5-6)8(9)12/h6-7,11H,4-5H2,1-3H3/t6-,7-,10-/m0/s1[H][C@]1(O)C[C@@]2([H])C[C@]1(C)C(=O)C2(C)C-3.003565911221713214.53185662729375(+)-fenchoneShow Entry
10-hydroxyfenchone Not AvailablePHUB0018161825168.115029755C10H16O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableDXBZHTQWANLTPY-UHFFFAOYSA-N1-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one168.2365.63e+00 g/l1.07-1.48InChI=1S/C10H16O2/c1-9(2)7-3-4-10(5-7,6-11)8(9)12/h7,11H,3-6H2,1-2H3CC1(C)C2CCC(CO)(C2)C1=O-2.818746815822362514.954396854544209(+)-fenchoneShow Entry
8-carboxygeraniol Not AvailablePHUB0018171826184.109944375C10H16O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableSMFMBDDFGPDMMD-RFSWUZDDSA-N(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid184.2351.87e+00 g/l1.74-1.99InChI=1S/C10H16O3/c1-8(6-7-11)4-3-5-9(2)10(12)13/h5-6,11H,3-4,7H2,1-2H3,(H,12,13)/b8-6+,9-5+C\C(CC\C=C(/C)C(O)=O)=C/CO-2.2170474068003164.7422511264394025GeraniolShow Entry
Hildebrand's acids Not AvailablePHUB0018181827198.089208931C10H14O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available3,7-Dimethyl-2,6-octadien-1,8-dioic acidIUBQEOXMIZDLSO-ZCOYIIAOSA-N(2E,6E)-2,6-dimethylocta-2,6-dienedioic acid198.2187.91e-01 g/l1.59-2.40InChI=1S/C10H14O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-6+,8-5+C\C(CC\C=C(/C)C(O)=O)=C/C(O)=O4.102835140684959Geraniol / FarnesolShow Entry
3-hydroxycitronelic acid Not AvailablePHUB0018191828186.12559444C10H18O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableBGEHAKLYDDCRJH-UHFFFAOYSA-N3-hydroxy-3,7-dimethyloct-6-enoic acid186.2514.60e+00 g/l1.33-1.61InChI=1S/C10H18O3/c1-8(2)5-4-6-10(3,13)7-9(11)12/h5,13H,4,6-7H2,1-3H3,(H,11,12)CC(C)=CCCC(C)(O)CC(O)=O-2.89457898273212334.884770881781003GeraniolShow Entry
linalool-glucuronic acid Not AvailablePHUB0018201829330.167853177C16H26O7Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableGAROMEADKXWYDS-USUCQAKCSA-N(2S,3S,4S,5R,6R)-4-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,5,6-trihydroxyoxane-2-carboxylic acid330.3776.92e+00 g/l0.74-1.68InChI=1S/C16H26O7/c1-5-16(4,8-6-7-9(2)3)23-12-10(17)13(14(19)20)22-15(21)11(12)18/h5,7,10-13,15,17-18,21H,1,6,8H2,2-4H3,(H,19,20)/t10-,11+,12-,13-,15+,16?/m0/s1CC(C)=CCCC(C)(O[C@@H]1[C@@H](O)[C@H](O)O[C@@H]([C@H]1O)C(O)=O)C=C-3.7371512808856263.7253862385284946Show Entry
dihydrolinalool Not AvailablePHUB0018211830156.151415264C10H20ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableJRTBBCBDKSRRCY-UHFFFAOYSA-N3,7-dimethyloct-6-en-3-ol156.2691.33e+00 g/l3.14-2.07InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3CCC(C)(O)CCC=C(C)C-0.956441289586958819.212068382288617Show Entry
tetrahydrolinalool Not AvailablePHUB0018221831158.167065328C10H22ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableDLHQZZUEERVIGQ-UHFFFAOYSA-N3,7-dimethyloctan-3-ol158.2853.51e-01 g/l3.85-2.65InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3CCC(C)(O)CCCC(C)C-1.008004403467552419.094182891020683Show Entry
8-carboxylinalool Not AvailablePHUB0018231832184.109944375C10H16O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableSSKWMOQUUQAJGV-SOFGYWHQSA-N(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid184.2353.25e+00 g/l1.63-1.75InChI=1S/C10H16O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)/b8-6+C\C(=C/CCC(C)(O)C=C)C(O)=O-1.2856672561790574.746520480504653Show Entry
cis-verbenol Not AvailablePHUB0018241833152.156500644C11H20Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableNKUWZAYVBOPIIR-UHFFFAOYSA-N2,4,6,6-tetramethylbicyclo[3.1.1]heptane152.2812.40e-03 g/l4.02-4.80InChI=1S/C11H20/c1-7-5-8(2)10-6-9(7)11(10,3)4/h7-10H,5-6H2,1-4H3CC1CC(C)C2CC1C2(C)CShow Entry
2,5-dihydroxy-p-cymene Not AvailablePHUB0018251834166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableOQIOHYHRGZNZCW-UHFFFAOYSA-N2-methyl-5-(propan-2-yl)benzene-1,4-diol166.224.84e+00 g/l2.20-1.54InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3CC(C)C1=C(O)C=C(C)C(O)=C1-5.64140100632323210.183236086967778ThymolShow Entry
2-(2-hydroxy-4-methylphenyl)propan-1-ol Not AvailablePHUB0018261835166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCLJPRXFHCRIUKW-UHFFFAOYSA-N2-(1-hydroxypropan-2-yl)-5-methylphenol166.224.85e+00 g/l1.78-1.54InChI=1S/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3CC(CO)C1=CC=C(C)C=C1O-2.65148990576514110.455563141702939ThymolShow Entry
5-hydroxymethyl-2-(1-methylethyl)phenol Not AvailablePHUB0018271836166.099379691C10H14O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableUNNQYEJIPIBHFS-UHFFFAOYSA-N5-(hydroxymethyl)-2-(propan-2-yl)phenol166.223.37e+00 g/l2.01-1.69InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7,11-12H,6H2,1-2H3CC(C)C1=C(O)C=C(CO)C=C1-2.80427633416055239.855097665582642ThymolShow Entry
3-hydroxy-4-(1-methylethyl)benzoic acid Not AvailablePHUB0018281837180.078644246C10H12O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableGBNCQQKBWZJIGX-UHFFFAOYSA-N3-hydroxy-4-(propan-2-yl)benzoic acid180.2038.69e-01 g/l2.58-2.32InChI=1S/C10H12O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6,11H,1-2H3,(H,12,13)CC(C)C1=CC=C(C=C1O)C(O)=O-5.76027994487542654.033829342914916ThymolShow Entry
2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol Not AvailablePHUB0018291838182.094294311C10H14O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableQOHXGIFTUIWUKS-UHFFFAOYSA-N5-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)phenol182.2194.37e+00 g/l0.58-1.62InChI=1S/C10H14O3/c1-7(5-11)9-3-2-8(6-12)4-10(9)13/h2-4,7,11-13H,5-6H2,1H3CC(CO)C1=CC=C(CO)C=C1O-2.66093041926610059.718017994415339ThymolShow Entry
2-(2-hydroxy-4-methylphenyl)propionic acid Not AvailablePHUB0018301839180.078644246C10H12O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableOFFRVASYEAWIFS-UHFFFAOYSA-N2-(2-hydroxy-4-methylphenyl)propanoic acid180.2032.29e+00 g/l1.74-1.90InChI=1S/C10H12O3/c1-6-3-4-8(9(11)5-6)7(2)10(12)13/h3-5,7,11H,1-2H3,(H,12,13)CC(C(O)=O)C1=CC=C(C)C=C1O-6.0233274072294594.233106834134005ThymolShow Entry
(-)-caryophyllene-5,6-oxide Not AvailablePHUB0018311840206.167065328C14H22ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableNQJVTGDTHKEOMZ-OKZRHMCRSA-N(1R,10S)-12,12-dimethyl-9-methylidene-4-oxatricyclo[8.2.0.0^{3,5}]dodecane206.3292.02e-02 g/l3.05-4.01InChI=1S/C14H22O/c1-9-5-4-6-12-13(15-12)7-11-10(9)8-14(11,2)3/h10-13H,1,4-8H2,2-3H3/t10-,11-,12?,13?/m1/s1CC1(C)C[C@H]2[C@H]1CC1OC1CCCC2=C-4.2026408802717174Show Entry
(-)-caryophyllene-5,6-oxide-2,12-diol Not AvailablePHUB0018321841240.172544633C14H24O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableLVKFBAVJVWAIRV-YEZRFSPISA-N(1R,10S)-9-(hydroxymethyl)-12,12-dimethyl-4-oxatricyclo[8.2.0.0^{3,5}]dodecan-9-ol240.3431.37e+00 g/l1.40-2.24InChI=1S/C14H24O3/c1-13(2)7-10-9(13)6-12-11(17-12)4-3-5-14(10,16)8-15/h9-12,15-16H,3-8H2,1-2H3/t9-,10+,11?,12?,14?/m1/s1CC1(C)C[C@H]2[C@H]1CC1OC1CCCC2(O)CO-3.075544762448095613.69240939613479Show Entry
5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactonePHUB0018331842224.068473486C11H12O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsCZVAQLJEUUFQCH-UHFFFAOYSA-N5-[(3,4,5-trihydroxyphenyl)methyl]oxolan-2-one224.2121.94e+00 g/l1.18-2.06InChI=1S/C11H12O5/c12-8-4-6(5-9(13)11(8)15)3-7-1-2-10(14)16-7/h4-5,7,12-13,15H,1-3H2OC1=CC(CC2CCC(=O)O2)=CC(O)=C1O-6.0029827290007778.887604081092672(-)-Epigallocatechin 3-O-gallate / (-)-Epigallocatechin / Green tea Flavan-3-olsShow Entry
5-(4’-hydroxyphenyl)-gamma-valerolactone 5-(4′-Hydroxyphenyl)-γ-valerolactonePHUB0018341843192.078644246C11H12O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsOXASBXALVLRTKO-UHFFFAOYSA-N5-[(4-hydroxyphenyl)methyl]oxolan-2-one192.2149.65e-01 g/l1.79-2.30InChI=1S/C11H12O3/c12-9-3-1-8(2-4-9)7-10-5-6-11(13)14-10/h1-4,10,12H,5-7H2OC1=CC=C(CC2CCC(=O)O2)C=C1-5.9583438876399029.503501668075458(-)-Epicatechin / (+)-Catechin / Green tea Flavan-3-olsShow Entry
4'-Hydroxyphenylvaleric acid Not AvailablePHUB0018351844194.094294311C11H14O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsYSSJQFONKASLKM-UHFFFAOYSA-N5-(4-hydroxyphenyl)pentanoic acid194.234.33e-01 g/l2.00-2.65InChI=1S/C11H14O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8,12H,1-4H2,(H,13,14)OC(=O)CCCCC1=CC=C(O)C=C1-5.44079074999559254.389895902988304Show Entry
3’,4’,5’-Trihydroxyphenylvaleric acid Not AvailablePHUB0018361845226.084123551C11H14O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids5-(3,4,5-trihydroxyphenyl)valeric acid; 5-(3',4',5'-trihydroxyphenyl)valeric acidMASHJJSDLKLZLA-UHFFFAOYSA-N5-(3,4,5-trihydroxyphenyl)pentanoic acid226.2288.62e-01 g/l1.49-2.42InChI=1S/C11H14O5/c12-8-5-7(6-9(13)11(8)16)3-1-2-4-10(14)15/h5-6,12-13,16H,1-4H2,(H,14,15)OC(=O)CCCCC1=CC(O)=C(O)C(O)=C1-5.997114307263343.7728375276477473Show Entry
Tryptophan Not AvailablePHUB0018371846204.089877634C11H12N2O2N-containing compoundsAmino acidsNot AvailableNot AvailableNot AvailableNot AvailableQIVBCDIJIAJPQS-UHFFFAOYSA-N2-amino-3-(1H-indol-3-yl)propanoic acid204.2291.36e+00 g/l-1.10-2.18InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)NC(CC1=CNC2=C1C=CC=C2)C(O)=O9.3960825678073172.5439286383469852Asparagus / Avocado / Banana / Bell pepper (Capsicum annuum, mild varieties) / Bitter melon / Broccoli / Cauliflower / Cherry tomato / Ginger / Grape green / Lettuce / Mikan / Okra / Onion / Peach / Pineapple / Potato / Spinach / Spring onion / Strawberry / Tomato / WatermelonXanthurenic acid / Indole-3-aldehyde / Indole-3-lactic acidShow Entry
4-pentenyl isothiocyanate   Not AvailablePHUB0018381847127.045570468C6H9NSN-containing compoundsIsothiocyanatesNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available4-Pentenyl-ITCDBISBKDNOKIADM-UHFFFAOYSA-N5-isothiocyanatopent-1-ene127.217.70e-02 g/l2.98-3.22InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2C=CCCCN=C=S1.6145709809065687Show Entry
Methyl isothiocyanate   Not AvailablePHUB001839184872.998620275C2H3NSN-containing compoundsIsothiocyanatesNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableMethyl-ITCLGDSHSYDSCRFAB-UHFFFAOYSA-Nisothiocyanatomethane73.113.21e+00 g/l1.07-1.36InChI=1S/C2H3NS/c1-3-2-4/h1H3CN=C=S1.474214798273661Show Entry
1,8-cineole Not AvailablePHUB0018401849154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableEucalyptolWEEGYLXZBRQIMU-WAAGHKOSSA-N(1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane154.2532.25e-02 g/l3.36-3.84InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+C[C@@]12CC[C@@H](CC1)C(C)(C)O2-4.2059009163396552-hydroxy-1,8-cineole / 3-hydroxy-1,8-cineole / 9-hydroxy-1,8-cineoleShow Entry
2-hydroxy-1,8-cineole Not AvailablePHUB0018411850170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableYVCUGZBVCHODNB-UHFFFAOYSA-N1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol170.2525.09e+00 g/l1.83-1.52InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3CC1(C)OC2(C)CCC1CC2O-3.24146765993636413.9879568817184181,8-cineoleShow Entry
3-hydroxy-1,8-cineole Not AvailablePHUB0018421851170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableWHIKIYRWRMRQNK-UHFFFAOYSA-N1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol170.2525.41e+00 g/l1.37-1.50InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3CC12CCC(C(O)C1)C(C)(C)O2-2.900307368105399214.7679301140708731,8-cineoleShow Entry
9-hydroxy-1,8-cineole Not AvailablePHUB0018431852170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableHTGSXANWVMWFEM-UHFFFAOYSA-N{1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl}methanol170.2522.47e+00 g/l1.43-1.84InChI=1S/C10H18O2/c1-9-5-3-8(4-6-9)10(2,7-11)12-9/h8,11H,3-7H2,1-2H3CC1(CO)OC2(C)CCC1CC2-3.076197692875420714.3658031712953311,8-cineoleShow Entry
Geranic acid Not AvailablePHUB0018441853168.115029755C10H16O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available3,8-dimethyl-2,6-octadienedioic acidZHYZQXUYZJNEHD-VQHVLOKHSA-N(2E)-3,7-dimethylocta-2,6-dienoic acid168.2361.22e+00 g/l2.72-2.14InChI=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)=O5.057430681599353Geraniol / Citral (E)Show Entry
8-hydroxygeraniol Not AvailablePHUB0018451854170.13067982C10H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailablePREUOUJFXMCMSJ-TXFIJWAUSA-N(2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol170.2523.04e+00 g/l1.62-1.75InChI=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-2.079706816258297216.15821115210554GeraniolShow Entry
Limonene-1,2-epoxide 1,2-epoxy-p-menth-8-enePHUB0018461855152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCCEFMUBVSUDRLG-UHFFFAOYSA-N1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane152.2373.51e-01 g/l2.81-2.64InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3CC(=C)C1CCC2(C)OC2C1-4.224524158920892LimoneneShow Entry
S-allylcysteine   Not AvailablePHUB0018491858161.051049772C6H11NO2SMiscellaneous phytochemicalsNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableL-deoxyalliin; S-2-propenyl-L-cysteine; S-prop-2-en-1-yl-L-cysteine; SACZFAHNWWNDFHPOH-YFKPBYRVSA-N21593-77-1(2R)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid161.221.37e+01 g/l-1.81-1.07InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1N[C@@H](CSCC=C)C(O)=O9.1372816020274532.527322766689279GarlicS-Allylmercapturic acidShow Entry
γ-glutamyl cysteine Not AvailablePHUB0018501859250.062342733C8H14N2O5SMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot Availablegamma-Glu-Cys; L-gamma-glutamyl-L-cysteineRITKHVBHSGLULN-WHFBIAKZSA-N636-58-8(2S)-2-amino-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid250.272.62e+00 g/l-2.53-1.98InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O9.2390488162395741.9096914223488342GarlicShow Entry
Gamma-glutamyl-S-allyl-L-cysteine Not AvailablePHUB0018511864290.093642862C11H18N2O5SMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableGAC; L-γ-Glutamyl-S-allyl-L-cysteineFUTHBNRZCFKVQZ-YUMQZZPRSA-N(2S)-2-amino-4-{[(1R)-1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]carbamoyl}butanoic acid290.333.55e+00 g/l-2.67-1.91InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC=C)C(O)=O)C(O)=O9.3120561980690421.7778738380774473GarlicS-Allylmercapturic acid / S-allylcysteineShow Entry
S-Allylmercapturic acid   Not AvailablePHUB0018521865203.061614457C8H13NO3SMiscellaneous phytochemicalsNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableALMA; N-Acetyl-S-allyl-L-cysteine; N-acetyl-S-allylcysteineLKRAEHUDIUJBSF-ZETCQYMHSA-N23127-41-5(2R)-2-[(Z)-(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid203.269.46e-01 g/l0.45-2.33InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1[H][C@@](CSCC=C)(\N=C(\C)O)C(O)=O1.24730014011230784.060608978324654Show Entry
N-Acetyl-S-(2-carboxypropyl) cysteine   Not AvailablePHUB0018541867249.067093761C9H15NO5SMiscellaneous phytochemicalsNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-methylpropanoic acid; CPMA; NACPCNCVHUCCOTCVUCB-MSZQBOFLSA-N73614-35-43-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-methylpropanoic acid249.283.56e+00 g/l0.31-1.84InChI=1S/C9H15NO5S/c1-5(8(12)13)3-16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t5?,7-/m0/s1[H]N([C@@H](CSCC(C)C(O)=O)C(O)=O)C(C)=O-1.99639219138936673.5747009760631343Common cabbageShow Entry
Allyl methyl sulfide   Not AvailablePHUB001855186888.034671432C4H8SMiscellaneous phytochemicalsNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available3-methylthio-1-propene; allylmethylsulfide; AMS; methyl propenyl sulfideNVLPQIPTCCLBEU-UHFFFAOYSA-N10152-76-83-(methylsulfanyl)prop-1-ene88.179.16e-01 g/l1.46-1.98InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3CSCC=CGarlicShow Entry
Allyl methyl disulfite   Not AvailablePHUB0018561869120.006742606C4H8S2Miscellaneous phytochemicalsNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableAMDSXNZOTQPMYMCTBZ-UHFFFAOYSA-N2179-58-03-(methyldisulfanyl)prop-1-ene120.236.62e-01 g/l1.82-2.26InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3CSSCC=CShow Entry
Garlic sulphur-containing compounds Not AvailablePHUB0018571870Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableHexahydro-hippuric acid / N-Acetyl-S-(2-carboxypropyl) cysteine / S-Allylmercapturic acid / Allyl methyl sulfide / Allyl methyl sulfoxide / Allyl methyl sulfoneShow Entry
Onion sulphur-containing compounds Not AvailablePHUB0018581871Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableN-Acetyl-S-(2-carboxypropyl) cysteineShow Entry
Allyl methyl sulfoxide   Not AvailablePHUB0018591872104.029586052C4H8OSMiscellaneous phytochemicalsNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableAMSOJWWFEYMQBBFIRT-UHFFFAOYSA-N3-methanesulfinylprop-1-ene104.173.01e+01 g/l-0.02-0.54InChI=1S/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3CS(=O)CC=C-8.04236924243942618.485054196992973Show Entry
Allyl methyl sulfone   Not AvailablePHUB0018601873120.024500672C4H8O2SMiscellaneous phytochemicalsNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableWOPDMJYIAAXDMN-UHFFFAOYSA-N3-methanesulfonylprop-1-ene120.171.01e+01 g/l0.00-1.08InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3CS(=O)(=O)CC=C16.863249357042818Show Entry
4'-O-Methylgallic acid   4-Methoxy-trihydroxybenzoic acidPHUB0018611874184.037173358C8H8O5PolyphenolsPhenolic acidsHydroxybenzoic acids(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-methoxygallic acid; 4-O-methylgallic acidUBXDWYFLYYJQFR-UHFFFAOYSA-N4319-02-23,5-dihydroxy-4-methoxybenzoic acid184.1474.93e+00 g/l1.32-1.57InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)COC1=C(O)C=C(C=C1O)C(O)=O-4.8572312690353293.9282695444090763Show Entry
Falcarindiol Not AvailablePHUB0018621875260.177630013C17H24O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableFalcalindiolQWCNQXNAFCBLLV-YWALDVPYSA-N55297-87-5(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol260.3777.39e-03 g/l4.40-4.55InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1CCCCCCC\C=C/[C@H](O)C#CC#C[C@H](O)C=C-3.453248595345812513.025443773649998Caraway / Carrot / Celeriac / Celery stalks / Chervil / Dill / Fennel / Parsley / ParsnipShow Entry
Falcarinol Not AvailablePHUB0018631876244.182715393C17H24OMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available(3R,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol; PanaxynolUGJAEDFOKNAMQD-QXPKXGMISA-N21852-80-2(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol244.3783.18e-03 g/l5.78-4.89InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1CCCCCCC\C=C/CC#CC#C[C@H](O)C=C-3.547011950962667613.289410263002589Caraway / Carrot / Celeriac / Celery stalks / Chervil / Dill / Fennel / Ginseng / Parsley / ParsnipShow Entry
Oenanthetol acetate Not AvailablePHUB0018641877284.177630013C19H24O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableDYZRQRYBGTXIBN-LXIBMNCBSA-N(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyn-1-yl acetate284.3992.33e-03 g/l6.05-5.09InChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,16-17H,3-7,18H2,1-2H3/b9-8+,11-10+,17-16+CCCCCC\C=C\C=C\C#CC#C\C=C\COC(C)=O-7.004480795618578DillShow Entry
Falcarindiol 3-acetate Not AvailablePHUB0018651878302.188194697C19H26O3Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableUZDRBZORBWOTCF-SDNWHVSQSA-N(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl acetate302.4143.99e-03 g/l5.01-4.88InChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+CCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C-3.45420458383075313.501589886075097Carrot / Celeriac / ParsnipShow Entry
Falcarindiol 8-methyl ether Not AvailablePHUB0018661879274.193280077C18H26O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableATAPIWUGAQVIQM-DRGUFAJJSA-N(3R,9Z)-8-methoxyheptadeca-1,9-dien-4,6-diyn-3-ol274.4043.73e-03 g/l5.08-4.87InChI=1S/C18H26O2/c1-4-6-7-8-9-10-11-15-18(20-3)16-13-12-14-17(19)5-2/h5,11,15,17-19H,2,4,6-10H2,1,3H3/b15-11-/t17-,18?/m1/s1CCCCCCC\C=C/C(OC)C#CC#C[C@H](O)C=C-3.585966966401079613.200349871053772CeleriacShow Entry
Panaxydiol Not AvailablePHUB0018671880260.177630013C17H24O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableDSVMWGREWREVQQ-ODQHEUEKSA-N708257-91-4(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol260.3778.41e-03 g/l4.38-4.49InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1CCCCCCC[C@H](O)\C=C\C#CC#C[C@H](O)C=C-1.832514897475256813.185129431662986CeleriacShow Entry
Falcarinone Not AvailablePHUB0018681881242.167065328C17H22OMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailablePanaxynoneUQEBOJRXTNLPKZ-KHPPLWFESA-N4117-11-7(9Z)-heptadeca-1,9-dien-4,6-diyn-3-one242.3622.08e-03 g/l5.99-5.07InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-CCCCCCC\C=C/CC#CC#CC(=O)C=C-6.472143170179478Carrot / Celeriac / ParsnipShow Entry
Falcarinolone Not AvailablePHUB0018691882258.161979948C17H22O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableSTNWZOBISHHDCD-UVTDQMKNSA-N18089-23-1(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one258.3613.97e-03 g/l4.70-4.81InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-CCCCCCC\C=C/C(O)C#CC#CC(=O)C=C-3.570862948524337713.234881233369144Caraway / Carrot / Celeriac / Parsley / ParsnipShow Entry
Myo-inositol Not AvailablePHUB0018701883180.063388106C6H12O6Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableCyclohexitolCDAISMWEOUEBRE-GPIVLXJGSA-N87-89-8(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol180.1564.85e+02 g/l-2.590.43InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O-3.645759838065448612.285497953856298Show Entry
Quercetin 4'-O-sulfate Not AvailablePHUB0018711884381.999467696C15H10O10SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)WNILMGLHADIIDH-UHFFFAOYSA-N[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid382.34.99e-01 g/l0.70-2.88InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-10(8(17)3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(OS(O)(=O)=O)C=C1-4.114679334206395-2.5985183805213077Show Entry
alpha-Tocopherol Not AvailablePHUB0018721885430.38108085C29H50O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot Available(+)-α-tocopherol; Vitamin EGVJHHUAWPYXKBD-IEOSBIPESA-N59-02-9(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol430.7177.04e-06 g/l8.84-7.79InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1-4.85261490177579910.802178125613777Show Entry
4-O-Methylgallic acid 3-O-sulfate Not AvailablePHUB0018731886263.993988392C8H8O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsLMJIEJLSDJBABY-UHFFFAOYSA-N3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid264.24.01e+00 g/l-0.53-1.82InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)COC1=C(O)C=C(C=C1OS(O)(=O)=O)C(O)=O-5.005232438265872-2.6700075590236056Show Entry
Quercetin disulfate Not AvailablePHUB0018741887461.95628273C15H10O13S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)QSVDYMPRHIGMGH-UHFFFAOYSA-N{3,5-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-7-yl}oxidanesulfonic acid462.352.22e-01 g/l-0.69-3.32InChI=1S/C15H10O13S2/c16-8-2-1-6(3-10(8)28-30(23,24)25)15-14(19)13(18)12-9(17)4-7(5-11(12)26-15)27-29(20,21)22/h1-5,16-17,19H,(H,20,21,22)(H,23,24,25)OC1=C(OS(O)(=O)=O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1-4.189635891745295-2.975029848313068Show Entry
Betonicine Not AvailablePHUB0018751888159.089543283C7H13NO3N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available4-Hydroxyproline betaine; 4-Hydroxystachydrine; AchilleinMUNWAHDYFVYIKH-RITPCOANSA-N(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate159.1851.22e+01 g/l-1.54-1.24InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O-3.5570117202950963.058456074103659HorehoundShow Entry
Betuletol Not AvailablePHUB0018761889330.073952791C17H14O7PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available6,4'-Dimethoxy-3,5,7-trihydroxyflavoneMSLBFGWANLXSOK-UHFFFAOYSA-N35214-88-13,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one330.2928.32e-02 g/l2.35-3.60InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O-3.9196393263032346.908481704225138Apricot / ChicoryShow Entry
Cerasinone Not AvailablePHUB0018781891330.1103383C18H18O6PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot Available7-Hydroxy-2',4',5-trimethoxyflavanoneJVUGHKAZGNYYCA-UHFFFAOYSA-N64166-14-92-(2,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one330.3364.78e-02 g/l1.60-3.84InChI=1S/C18H18O6/c1-21-11-4-5-12(14(8-11)22-2)15-9-13(20)18-16(23-3)6-10(19)7-17(18)24-15/h4-8,15,19H,9H2,1-3H3COC1=CC(OC)=C(C=C1)C1CC(=O)C2=C(OC)C=C(O)C=C2O1-4.2805433508788457.857101795427936Tart cherryShow Entry
Ephedrannin A Not AvailablePHUB0018791892556.100561464C30H20O11PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot AvailableGPBSBBVDERLESN-QZFRTWIZSA-N(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),5,9,15(20),16,18-heptaen-7-one556.4794.34e-02 g/l3.31-4.11InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1O[C@H]1[C@H]2C3=C(O[C@@]1(OC1=C2C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C=C(O)C=C3O-3.88385498968580347.165066351673676Show Entry
Tectochrysin Not AvailablePHUB0018801893268.073558866C16H12O4PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot Available5-hydroxy-7-methoxyflavoneIRZVHDLBAYNPCT-UHFFFAOYSA-N520-28-55-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one268.2685.22e-02 g/l3.71-3.71InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3COC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=CC=C1-4.7457261022017567.3657161979522305Tart cherryTectochrysinShow Entry
all-trans-retinol Not AvailablePHUB0018811894286.229665586C20H30ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesCarotenoid metabolitesNot AvailableRetinol; Vitamin AFPIPGXGPPPQFEQ-HWCYFHEPSA-N11103-57-4(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol286.4597.58e-03 g/l6.38-4.58InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13-C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C-2.170794311551217616.435769749539965Show Entry
gamma-Tocopherol Not AvailablePHUB0018831896416.365430786C28H48O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot Available7,8-dimethyltocolQUEDXNHFTDJVIY-DQCZWYHMSA-N54-28-4(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol416.697.37e-06 g/l8.81-7.75InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1-4.85241627682404110.470460494566392Show Entry
6-Sulfatoxymelatonin Not AvailablePHUB0018841897328.072907417C13H16N2O6SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available6-Hydroxymelatonin sulfate; 6-SulphatoxymelatoninQQEILXDLZRLTME-UHFFFAOYSA-N2208-40-4[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxidanesulfonic acid328.341.10e-01 g/l-0.40-3.47InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)[H]N(CCC1=CN([H])C2=CC(OS(O)(=O)=O)=C(OC)C=C12)C(C)=O-1.3913380034951062-2.042946160189616MelatoninShow Entry
Cerasin Not AvailablePHUB0018851898330.1103383C18H18O6Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableCWMMCBXYWVPWJL-FNORWQNLSA-N(2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one330.3361.72e-02 g/l3.02-4.28InChI=1S/C18H18O6/c1-22-13-6-4-11(16(10-13)23-2)5-7-14(20)18-15(21)8-12(19)9-17(18)24-3/h4-10,19,21H,1-3H3/b7-5+COC1=CC(OC)=C(\C=C\C(=O)C2=C(OC)C=C(O)C=C2O)C=C1-4.3827541203894067.197876875754718Tart cherryShow Entry
Retinal Not AvailablePHUB0018861899284.214015522C20H28ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesCarotenoid metabolitesNot Availableall-trans-Retinal; all-trans-retinaldehyde; all-trans-Retinene; Vitamin A aldehydeNCYCYZXNIZJOKI-OVSJKPMPSA-N116-31-4(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal284.4434.20e-03 g/l6.62-4.83InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O-4.061304726121949Carotene-betaShow Entry
Methyl p-Coumaric acid   Not AvailablePHUB0018871900178.062994182C10H10O3PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsMethyl 4-hydroxycinnamate; Methyl p-Coumarate; p-Hydroxycinnamic acid methyl ester; trans-p-Coumaric Acid Methyl EsterNITWSHWHQAQBAW-QPJJXVBHSA-N3943-97-3methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate178.1879.78e-01 g/l2.42-2.26InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+COC(=O)\C=C\C1=CC=C(O)C=C1-5.9547301337576879.398704446238039Show Entry
Eugenol sulfate Not AvailablePHUB0018881901244.04054466C10H12O5SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolitesXWAZTQUZONPJEW-UHFFFAOYSA-N[2-methoxy-4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid244.262.84e-01 g/l0.16-2.93InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3,5-7H,1,4H2,2H3,(H,11,12,13)COC1=C(OS(O)(=O)=O)C=CC(CC=C)=C1-4.9182845049623705-1.9879252851852858Show Entry
Vanillyl alcohol   Not AvailablePHUB0018891902154.062994182C8H10O3PolyphenolsMiscellaneous polyphenolsNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesMiscellaneous polyphenol metabolites4-(hydroxymethyl)-2-methoxyphenol; 4-Hydroxy-3-methoxy-benzenemethanol; Vanillic alcoholZENOXNGFMSCLLL-UHFFFAOYSA-N498-00-04-(hydroxymethyl)-2-methoxyphenol154.1652.94e+01 g/l0.50-0.72InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3COC1=CC(CO)=CC=C1O-2.8175796860412589.915136507660787Show Entry
Chavicol Not AvailablePHUB0018901903134.073164942C9H10OPolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available4-(2-Propenyl)phenol; 4-Allylphenol; p-HydroxyallylbenzeneRGIBXDHONMXTLI-UHFFFAOYSA-N501-92-84-(prop-2-en-1-yl)phenol134.1782.46e+00 g/l2.46-1.74InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2OC1=CC=C(CC=C)C=C1-5.9584251735612639.50147367907245Show Entry
Chavicol sulfate Not AvailablePHUB0018911904214.029979976C9H10O4SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolites4-Allylphenol sulfateKFDHKOFCRYUXLA-UHFFFAOYSA-N[4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid214.245.52e-01 g/l0.11-2.59InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)OS(=O)(=O)OC1=CC=C(CC=C)C=C1-1.8963618921446102Show Entry
5-Hydroxymethyl-2-furoic acid   Not AvailablePHUB0018921905142.026608673C6H6O4Miscellaneous phytochemicalsNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available5-(Hydroxymethyl)-2-furancarboxylic acid; 5-(Hydroxymethyl)furoic acid; Sumikis' acidPCSKKIUURRTAEM-UHFFFAOYSA-N5-(hydroxymethyl)furan-2-carboxylic acid142.113.09e+01 g/l0.11-0.66InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)OCC1=CC=C(O1)C(O)=O-3.1521487393129273.1124562891214937Show Entry
5-Hydroxymethylfurfural Not AvailablePHUB0018931906126.031694053C6H6O3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available5-(Hydroxymethyl)-2-furaldehyde; 5-(Hydroxymethyl)-2-furancarbonal; 5-(Hydroxymethyl)-2-furancarboxaldehyde; 5-(Hydroxymethyl)furfural.; 5-(Hydroxymethyl)furfuraldehyde.; 5-HMF; 5-Hydroxymethyl-2-formylfuranNOEGNKMFWQHSLB-UHFFFAOYSA-N67-47-05-(hydroxymethyl)furan-2-carbaldehyde126.1113.11e+01 g/l-0.17-0.61InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2OCC1=CC=C(O1)C=O-3.08095020002361413.64573265856331European plumShow Entry
(5-carboxylic acid-2-furoyl)glycine Not AvailablePHUB0018941907213.027336949C8H7NO6Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableBMLDRTOFHSQTSR-UHFFFAOYSA-N5-[(carboxymethyl)carbamoyl]furan-2-carboxylic acid213.1451.13e+00 g/l0.10-2.28InChI=1S/C8H7NO6/c10-6(11)3-9-7(12)4-1-2-5(15-4)8(13)14/h1-2H,3H2,(H,9,12)(H,10,11)(H,13,14)OC(=O)CNC(=O)C1=CC=C(O1)C(O)=O-3.18908216666881432.7729618646070904Show Entry
4-Methylthio-3-butenyl isothiocyanate Not AvailablePHUB0018951908159.017641642C6H9NS2N-containing compoundsIsothiocyanatesNot AvailableNot AvailableNot AvailableNot AvailableRaphasatinRYSPJKHYSHFYEB-HWKANZROSA-N(1E)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene159.271.09e-01 g/l2.99-3.17InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3+CS\C=C\CCN=C=S1.3497662213058896RadishShow Entry
3'-Methyl-epicatechin-7-O-glucuronide 3′-Methoxy-(−)-epicatechin-7-glucuronidePHUB0018961909480.126776213C22H24O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)MZJSKSYVZZIYPF-VMEILSNUSA-N6-{[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid480.4222.28e+00 g/l0.27-2.32InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)19-13(25)7-10-12(24)5-9(6-14(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16?,17?,18?,19-,20?,22?/m1/s1COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OC1OC(C(O)C(O)C1O)C(O)=O)=C2-3.2924113758207862.843922042199331(-)-EpicatechinShow Entry
3-n-Butyl phthalide Not AvailablePHUB0018971910190.099379691C12H14O2Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableHJXMNVQARNZTEE-UHFFFAOYSA-N6066-49-53-butyl-1,3-dihydro-2-benzofuran-1-one190.2426.54e-02 g/l3.00-3.46InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3CCCCC1OC(=O)C2=C1C=CC=C2-6.9309433197833039.37893362240197CeleriacShow Entry
Falcarindiol-3-acetate Not AvailablePHUB0018981911278.188194697C17H26O3Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableOTALOBDRHDYQFQ-LJSRDHQOSA-N111264-34-7(3R,8S,9Z)-8-hydroxypentadeca-1,4,6,9-tetraen-3-yl acetate278.3924.97e-03 g/l4.42-4.75InChI=1S/C17H26O3/c1-4-6-7-8-9-12-16(19)13-10-11-14-17(5-2)20-15(3)18/h5,9-14,16-17,19H,2,4,6-8H2,1,3H3/b12-9-,13-10?,14-11?/t16-,17+/m0/s1CCCCC\C=C/[C@H](O)C=CC=C[C@H](OC(C)=O)C=C-1.918679439694615617.012156271556083Show Entry
Glucoraphasatin 4-Methylthio-3-butenyl-glucosinolatePHUB0018991912419.037844782C12H21NO9S3N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available4-Methylsulfanyl-3-butenyl glucosinolate; 4-Methylthio-3-butenyl glucosinolate; 4-Methylthiobutenyl glucosinolate; Dehydroerucin; Glucodehydroerucin; MTBITCWKDRWPTXVNSBKA-FGZYSFEDSA-N28463-23-2{[(Z)-[(4E)-5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid419.483.50e+00 g/l-1.32-2.08InChI=1S/C12H21NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,18,19,20)/b5-3+,13-8-/t7-,9-,10+,11-,12+/m1/s1CS\C=C\CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O-0.26990316073686327-3.581169310433021Daikon radish / RadishShow Entry
Sulforaphene   (1E)-4-isothiocyanato-1-methanesulfinylbut-1-enePHUB0019001913175.012556262C6H9NOS2N-containing compoundsIsothiocyanatesNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableRaphaninQKGJFQMGPDVOQE-HWKANZROSA-N592-95-0(1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene175.261.89e+00 g/l1.62-1.97InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+CS(=O)\C=C\CCN=C=S0.6645165418591774Broccoli / Radish / Radish sproutsShow Entry
Sulforaphane-N-acetyl-L-cysteine 1-isothiocyanato-4-(methylsulfinyl)butane-N-acetyl-L-cysteinePHUB0019011914340.058520654C11H20N2O4S3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available1-isothiocyanato-4-(methylsulfinyl)butane-N-acetylcysteine; N-acetyl-S-[[[4-(methylsulfinyl)butyl]amino]thioxomethyl]-L-cysteineIIHBKTCHILXGOT-UHFFFAOYSA-N2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid340.472.07e-01 g/l0.12-3.22InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(O)=O-1.9967460372798953.966462346475057Broccoli / Broccoli sprouts / RadishSulforaphane / Glucoraphanin / GlucorapheninShow Entry
3,3′-Diindolylmethane 3-(1H-indol-3-ylmethyl)-1H-indolePHUB0019021915246.115698459C17H14N2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedVFTRKSBEFQDZKX-UHFFFAOYSA-N1968-05-43-[(1H-indol-3-yl)methyl]-1H-indole246.313InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2C(C1=CNC2=C1C=CC=C2)C1=CNC2=C1C=CC=C216.516569971636585Broccoli / Brussel sprouts / RadishIndole-3-carbinol / GlucobrassicinShow Entry
Tragopogonic acid Not AvailablePHUB0019031916288.063388106C15H12O6Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableLNNHADLJQPXYGH-UHFFFAOYSA-N2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid288.2551.18e-01 g/l2.35-3.39InChI=1S/C15H12O6/c16-10-3-1-8(2-4-10)12(18)6-9-5-11(17)7-13(19)14(9)15(20)21/h1-5,7,16-17,19H,6H2,(H,20,21)OC(=O)C1=C(O)C=C(O)C=C1CC(=O)C1=CC=C(O)C=C1-5.77299176068533452.8835647450691986Common salsifyShow Entry
Thunberginol C Not AvailablePHUB0019041917272.068473486C15H12O5PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableWMAITHDYVBQITD-UHFFFAOYSA-N147517-06-46,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one272.2561.64e-01 g/l2.14-3.22InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2OC1=CC=C(C=C1)C1CC2=C(C(O)=CC(O)=C2)C(=O)O1-4.0108566155391038.459881804053804Common salsifyShow Entry
Scorzocreticoside I Not AvailablePHUB0019051918612.205420459C28H36O15PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableHTUYMKDNLBAKCJ-GONVMGGRSA-N393510-25-3(3S,4R)-2-(hydroxymethyl)oxane-3,4,5-triol; 7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one612.5811.22e+00 g/l0.40-2.56InChI=1S/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14?,17?,19-,20+,21?,22-;3?,4?,5-,6-/m11/s1OCC1OCC(O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)C1CC(=O)C2=C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C=C(O)C=C2O1-2.98109234630483137.81190181875162Common salsifyShow Entry
Elemicin Not AvailablePHUB0019061919208.109944375C12H16O3Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableBPLQKQKXWHCZSS-UHFFFAOYSA-N487-11-61,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene208.2571.44e-01 g/l3.03-3.16InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3COC1=CC(CC=C)=CC(OC)=C1OC-4.445994562074973Banana / NutmegMethoxyeugenolShow Entry
Methoxyeugenol   Not AvailablePHUB0019071920194.094294311C11H14O3PolyphenolsPhenolic acidsMiscellaneous phenolic acids(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolites2,6-Dimethoxychavicol; 4-AllylsyringolFWMPKHMKIJDEMJ-UHFFFAOYSA-N6627-88-92,6-dimethoxy-4-(prop-2-en-1-yl)phenol194.231.59e+00 g/l2.23-2.09InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3COC1=CC(CC=C)=CC(OC)=C1O-4.6031043121422139.335852773119273Banana / Star aniseMethoxyeugenol glucuronideShow Entry
Nasunin (-cis) Not AvailablePHUB0019081921905.234614129C41H45O23PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableDelphinidin-3-(p-coumaroylrutinoside)-5-glucosideKDJOUYPDRNJKNA-UHFFFAOYSA-O3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium905.7875.15e-01 g/l1.49-3.26InChI=1S/C41H44O23/c1-14-36(63-26(46)7-4-15-2-5-17(42)6-3-15)31(51)35(55)39(58-14)57-13-25-28(48)29(49)33(53)40(62-25)61-24-12-19-22(59-37(24)16-8-20(44)27(47)21(45)9-16)10-18(43)11-23(19)60-41-34(54)30(50)32(52)38(56)64-41/h2-12,14,25,28-36,38-41,48-56H,13H2,1H3,(H4-,42,43,44,45,46,47)/p+1CC1OC(OCC2OC(OC3=CC4=C(OC5OC(O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1-3.9543071298360166.611860091575505EggplantShow Entry
Nasunin (-trans) Not AvailablePHUB0019091922905.234614129C41H45O23PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableKDJOUYPDRNJKNA-UHFFFAOYSA-O3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium905.7875.15e-01 g/l1.49-3.26InChI=1S/C41H44O23/c1-14-36(63-26(46)7-4-15-2-5-17(42)6-3-15)31(51)35(55)39(58-14)57-13-25-28(48)29(49)33(53)40(62-25)61-24-12-19-22(59-37(24)16-8-20(44)27(47)21(45)9-16)10-18(43)11-23(19)60-41-34(54)30(50)32(52)38(56)64-41/h2-12,14,25,28-36,38-41,48-56H,13H2,1H3,(H4-,42,43,44,45,46,47)/p+1CC1OC(OCC2OC(OC3=CC4=C(OC5OC(O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1-3.9543071298360166.611860091575505EggplantShow Entry
6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline Not AvailablePHUB0019101923202.110613079C12H14N2ON-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableGHKJDZJAHHVUTD-UHFFFAOYSA-N1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol202.2575.26e-01 g/l1.57-2.59InChI=1S/C12H14N2O/c1-7-12-9(4-5-13-7)10-6-8(15)2-3-11(10)14-12/h2-3,6-7,13-15H,4-5H2,1H3CC1NCCC2=C1NC1=CC=C(O)C=C219.028523494543169.709699625617514Banana / Kiwi / Pineapple / Tomato6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfateShow Entry
Phylloquinone Not AvailablePHUB0019111924450.349780721C31H46O2TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePhyllohydroquinone; Phytomenadione; Phytonadione; Vitamin K1MBWXNTAXLNYFJB-UHFFFAOYSA-N84-80-02-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione450.7075.92e-05 g/l8.48-6.88InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O-7.22434341203462Broccoli / Canola oil / Carrot / Celery leaves / Common cabbage / Cucumber / Globe artichoke / Green tea / Lettuce / Olive oil / Onion / Pepper / Potato / Radish / soybean oil / Spinach / Sweet potato / Tomato2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone / 2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone / PhylloquinoneShow Entry
Pheophytin Not AvailablePHUB0019121925870.565921499C55H74N4O5Miscellaneous phytochemicalsChlorophyllsNot AvailableNot AvailableNot AvailableNot AvailableCQIKWXUXPNUNDV-QJHQLPLASA-N603-17-8methyl (21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate871.221.91e-04 g/l8.56-6.66InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51?/m1/s1CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)C3C(=O)OC4.948228737269440511.775447866729511Show Entry
Pheophorbide a Not AvailablePHUB0019131926592.268570275C35H36N4O5Miscellaneous phytochemicalsChlorophyllsNot AvailableNot AvailableNot AvailableNot AvailableNSFSLUUZQIAOOX-QEWKCGBTSA-N15664-29-63-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid592.6961.63e-02 g/l4.53-4.56InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(O)=O)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC4.9755073857995663.6100110770847222Show Entry
Diosgenin   Not AvailablePHUB0019151928414.313395212C27H42O3TerpenoidsTriterpenoidsSaponinsTerpenoid metabolitesTriterpenoid metabolitesSaponins (parent, host and microbial metabolites)WQLVFSAGQJTQCK-VKROHFNGSA-N512-04-9(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol414.635.52e-04 g/l4.15-5.88InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2-1.396277189193911218.204289505503816Carrot / YamShow Entry
caffeic acid-3'-O-glucuronide 4′-Hydroxycinnamic acid-3′-glucuronidePHUB0019161929356.074346715C15H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsBSOMSDFTZKNUHY-DUXPYHPUSA-N6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid356.2836.29e+00 g/l0.69-1.75InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+OC1C(OC2=C(O)C=CC(\C=C\C(O)=O)=C2)OC(C(O)C1O)C(O)=O-3.68682797714146962.8794562240175425Caffeic acid / Orange flavanones / Cranberry (Poly)phenols / Coffee Chlorogenic acids / Globe artichoke (Poly)phenolsShow Entry
caffeic acid-4'-O-glucuronide 3'-Hydroxycinnamic acid-4'-glucuronidePHUB0019171930356.074346715C15H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsLTGOIJNQWZWJRF-DUXPYHPUSA-N6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid356.2836.10e+00 g/l0.71-1.77InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+OC1C(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)OC(C(O)C1O)C(O)=O-3.6868279752815132.8539449014272864Caffeic acid / Orange flavanones / Cranberry (Poly)phenols / Coffee Chlorogenic acids / Globe artichoke (Poly)phenolsShow Entry
caffeic acid-4-O-sulfate 3'-Hydroxycinnamic acid-4'-sulfatePHUB0019181931259.999073772C9H8O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsSNVAIAITQIIEMQ-DUXPYHPUSA-N(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid260.227.28e-01 g/l-0.36-2.55InChI=1S/C9H8O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+OC(=O)\C=C\C1=CC(O)=C(OS(O)(=O)=O)C=C1-4.428269762923367-2.3524301466084654Caffeic acid / Rosmarinic acid / Orange flavanones / Coffee Chlorogenic acids / Globe artichoke (Poly)phenols / Grape (Poly)phenols / Coffee hydroxycinnamatesShow Entry
3'-Methoxy-4'-hydroxyphenylacetic acid 3′-Methoxy-4′-hydroxyphenylacetic acidPHUB0019201933182.057908802C9H10O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsQRMZSPFSDQBLIX-UHFFFAOYSA-N2-(4-hydroxy-3-methoxyphenyl)acetic acid182.1752.72e+00 g/l1.02-1.83InChI=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-4.8925381760840463.7448569898637887Caffeic acid / Orange flavanones / Black tea Flavan-3-olsShow Entry
3-Hydroxybenzoic acid-4-sulfate 3-Hydroxybenzoic acid-4-sulfatePHUB0019211934247.999073772C8H8O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsZQTJTTSZJNFQGJ-UHFFFAOYSA-N2-[3-hydroxy-4-(sulfooxy)phenyl]acetic acid248.213.02e+00 g/l-0.78-1.91InChI=1S/C8H8O7S/c9-6-3-5(4-8(10)11)1-2-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)OC(=O)CC1=CC(O)=C(OS(O)(=O)=O)C=C1-4.421460085600957-2.3575815891937606Caffeic acid / Orange flavanones / Black tea Flavan-3-olsShow Entry
Apigenin 7-O-rutinoside Not AvailablePHUB0019231936578.163555646C27H30O14PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableApigenin 7-glycosides; 7-O-[α-L-Rhamnopyranosyl-(1→6)-β-D-glucopyranoside]; IsorhoifolinFKIYLTVJPDLUDL-WCDRIBADSA-N552-57-85-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one578.5231.91e+00 g/l-0.00-2.48InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21-,22+,23+,24+,25-,26+,27-/m1/s1C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O-3.6121823516836617.297634775502368Globe artichoke / Olive, black / PeppermintApigeninShow Entry
Cynaropicrin Not AvailablePHUB0019241937346.141638428C19H22O6TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableKHSCYOFDKADJDJ-NQLMQOPMSA-N35730-78-0(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate346.3791.60e+00 g/l0.54-2.34InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1[H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)C(=C)CO-2.84412307192946414.42236521753816Globe artichokeShow Entry
Dehydrocyanaropicrin Not AvailablePHUB0019251938344.125988364C19H20O6Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableMSTZNVVCBOEAGA-UHFFFAOYSA-N3,6,9-trimethylidene-2,8-dioxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate344.3638.22e-01 g/l0.86-2.62InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2OCC(=C)C(=O)OC1CC(=C)C2CC(=O)C(=C)C2C2OC(=O)C(=C)C12-2.84412307199197214.896377153746238Globe artichokeShow Entry
m-coumaric acid 3-O-sulfate Not AvailablePHUB0019261939244.004159152C9H8O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-Hydroxycinnamic acid 3-O-sulfate; 3-Hydroxycinnamic acid 3-O-sulphateYPXHXDXMTWPQTO-SNAWJCMRSA-N(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid244.22InChI=1S/C9H8O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=CC=C1-2.1474736995432595Rosmarinic acidShow Entry
Urolithin M6 3,8,9,10-tetrahydroxy-urolithinPHUB0019271940260.032087978C13H8O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,8,9,10-tetrahydroxy urolithin; 3,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-oneLGXFTZDSEIQMMP-UHFFFAOYSA-N1006683-97-13,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one260.2014.72e-01 g/l1.96-2.74InChI=1S/C13H8O6/c14-5-1-2-6-9(3-5)19-13(18)7-4-8(15)11(16)12(17)10(6)7/h1-4,14-17HOC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1O)C(=O)O2-6.732686640377217.027119663803604Ellagic acidShow Entry
Urolithin E Not AvailablePHUB0019281941260.032087978C13H8O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,4,8,10,terahydroxy urolithinUAOUKWCOBPGDDF-UHFFFAOYSA-N3,4,8,10-tetrahydroxy-6H-benzo[c]chromen-6-one260.2014.65e-01 g/l1.93-2.75InChI=1S/C13H8O6/c14-5-3-7-10(9(16)4-5)6-1-2-8(15)11(17)12(6)19-13(7)18/h1-4,14-17HOC1=CC2=C(C(O)=C1)C1=C(OC2=O)C(O)=C(O)C=C1-4.6881677552914586.911551735232954Show Entry
Urolithin M6R Not AvailablePHUB0019291942260.032087978C13H8O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)4,8,9,10 tertahydroxy urolithinKJYATAZQTTUJHP-UHFFFAOYSA-N4,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one260.2015.35e-01 g/l1.99-2.69InChI=1S/C13H8O6/c14-7-3-1-2-5-9-6(13(18)19-12(5)7)4-8(15)10(16)11(9)17/h1-4,14-17HOC1=CC=CC2=C1OC(=O)C1=C2C(O)=C(O)C(O)=C1-4.3685119735090587.113231254175636Ellagic acidShow Entry
Urolithin F Not AvailablePHUB0019301943260.032087978C13H8O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,4,9,10 terrahydroxy urolithinQDCDHGUGRIHLOR-UHFFFAOYSA-N3,4,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one260.2015.51e-01 g/l1.96-2.67InChI=1S/C13H8O6/c14-7-4-2-6-9(10(7)16)5-1-3-8(15)11(17)12(5)19-13(6)18/h1-4,14-17HOC1=C(O)C2=C(C=C1)C1=C(C=CC(O)=C1O)C(=O)O2-4.6884898266118697.159233566301126Show Entry
Urolithin M7 3,8,10-trihydroxy-urolithinPHUB0019311944244.037173358C13H8O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,8,10 trihydroxy urolithin; 3,8,10-trihydroxy-6H-benzo[c]chromen-6-oneAKJHSPSPAOUDFT-UHFFFAOYSA-N531512-26-23,8,10-trihydroxy-6H-benzo[c]chromen-6-one244.2024.16e-01 g/l2.22-2.77InChI=1S/C13H8O5/c14-6-1-2-8-11(5-6)18-13(17)9-3-7(15)4-10(16)12(8)9/h1-5,14-16HOC1=CC2=C(C=C1)C1=C(C=C(O)C=C1O)C(=O)O2-6.908637455032576.902075460530994Ellagic acidShow Entry
Urolithin CR Not AvailablePHUB0019321945244.037173358C13H8O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)4,8,9 trihydroxy urolithinCGAMJZWNUGVGRO-UHFFFAOYSA-N4,8,9-trihydroxy-6H-benzo[c]chromen-6-one244.2024.36e-01 g/l2.19-2.75InChI=1S/C13H8O5/c14-9-3-1-2-6-7-4-10(15)11(16)5-8(7)13(17)18-12(6)9/h1-5,14-16HOC1=CC2=C(C=C1O)C1=C(OC2=O)C(O)=CC=C1-4.3662204615350477.406030064964707Ellagic acidShow Entry
Urolithin M7R Not AvailablePHUB0019331946244.037173358C13H8O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)4,8,10 trihydroxy urolithinQDNNGFSCGOXJFB-UHFFFAOYSA-N4,8,10-trihydroxy-6H-benzo[c]chromen-6-one244.2024.86e-01 g/l2.10-2.70InChI=1S/C13H8O5/c14-6-4-8-11(10(16)5-6)7-2-1-3-9(15)12(7)18-13(8)17/h1-5,14-16HOC1=CC2=C(C(O)=C1)C1=C(OC2=O)C(O)=CC=C1-4.3682641059792276.921284907201889Ellagic acidShow Entry
4,9,10-Trihydroxyurolithin Not AvailablePHUB0019341947244.037173358C13H8O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)HAEQUWQZLFLSTQ-UHFFFAOYSA-N4,9,10-trihydroxy-6H-benzo[c]chromen-6-one244.2025.19e-01 g/l2.04-2.67InChI=1S/C13H8O5/c14-8-5-4-7-10(11(8)16)6-2-1-3-9(15)12(6)18-13(7)17/h1-5,14-16HOC1=CC=CC2=C1OC(=O)C1=C2C(O)=C(O)C=C1-4.368622512252797.252727117963128Show Entry
3,4,9-Trihydroxyurolithin Not AvailablePHUB0019361949244.037173358C13H8O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)OQLAFNHSUOLEAD-UHFFFAOYSA-N3,4,9-trihydroxy-6H-benzo[c]chromen-6-one244.2024.33e-01 g/l2.22-2.75InChI=1S/C13H8O5/c14-6-1-2-8-9(5-6)7-3-4-10(15)11(16)12(7)18-13(8)17/h1-5,14-16HOC1=CC2=C(C=C1)C(=O)OC1=C2C=CC(O)=C1O-4.6862269127214047.710620226888939Show Entry
Urolithin G 3,4,8 trihydroxy urolithinPHUB0019371950244.037173358C13H8O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)YDELCCFAMXESST-UHFFFAOYSA-N3,4,8-trihydroxy-6H-benzo[c]chromen-6-one244.2024.13e-01 g/l2.22-2.77InChI=1S/C13H8O5/c14-6-1-2-7-8-3-4-10(15)11(16)12(8)18-13(17)9(7)5-6/h1-5,14-16HOC1=CC2=C(C=C1)C1=C(OC2=O)C(O)=C(O)C=C1-4.68589840497057257.243628456883448Show Entry
8,9,10-Trihydroxyurolithin Not AvailablePHUB0019381951244.037173358C13H8O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)KJVXUMGOGWUTMT-UHFFFAOYSA-N8,9,10-trihydroxy-6H-benzo[c]chromen-6-one244.2024.92e-01 g/l2.00-2.70InChI=1S/C13H8O5/c14-8-5-7-10(12(16)11(8)15)6-3-1-2-4-9(6)18-13(7)17/h1-5,14-16HOC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C=CC=C1-6.73277365459673057.145876707076685Show Entry
3,4,10-Trihydroxyurolithin Not AvailablePHUB0019391952244.037173358C13H8O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)YPSLXZBZWGFGBO-UHFFFAOYSA-N3,4,10-trihydroxy-6H-benzo[c]chromen-6-one244.2024.98e-01 g/l2.05-2.69InChI=1S/C13H8O5/c14-8-3-1-2-7-10(8)6-4-5-9(15)11(16)12(6)18-13(7)17/h1-5,14-16HOC1=CC=CC2=C1C1=C(OC2=O)C(O)=C(O)C=C1-4.6882627932459177.034901135461112Show Entry
Urolithin AR Not AvailablePHUB0019401953228.042258738C13H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)4,8 dihydroxy urolithinRQCIOPIDAACJPK-UHFFFAOYSA-N4,8-dihydroxy-6H-benzo[c]chromen-6-one228.2032.76e-01 g/l1.67-2.92InChI=1S/C13H8O4/c14-7-4-5-8-9-2-1-3-11(15)12(9)17-13(16)10(8)6-7/h1-6,14-15HOC1=CC2=C(C=C1)C1=C(OC2=O)C(O)=CC=C1-4.3659701539581047.290518568827842Ellagic acidShow Entry
Isourolithin AR Not AvailablePHUB0019411954228.042258738C13H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)4,9 dihydroxy urolithinJQZHONBMRSIPKR-UHFFFAOYSA-N4,9-dihydroxy-6H-benzo[c]chromen-6-one228.2032.93e-01 g/l1.73-2.89InChI=1S/C13H8O4/c14-7-4-5-9-10(6-7)8-2-1-3-11(15)12(8)17-13(9)16/h1-6,14-15HOC1=CC2=C(C=C1)C(=O)OC1=C2C=CC=C1O-4.3663281866290498.258287672898275Show Entry
8,10-Dihydroxyurolithin Not AvailablePHUB0019421955228.042258738C13H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)DYWXBBLOQHWJTM-UHFFFAOYSA-N8,10-dihydroxy-6H-benzo[c]chromen-6-one228.2033.31e-01 g/l1.58-2.84InChI=1S/C13H8O4/c14-7-5-9-12(10(15)6-7)8-3-1-2-4-11(8)17-13(9)16/h1-6,14-15HOC1=CC2=C(C(O)=C1)C1=C(OC2=O)C=CC=C1-6.9104637690984766.95698626349441Show Entry
3,10-Dihydroxyurolithin Not AvailablePHUB0019431956228.042258738C13H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)LZKXOYQKPLJTBO-UHFFFAOYSA-N3,10-dihydroxy-6H-benzo[c]chromen-6-one228.2033.35e-01 g/l1.75-2.83InChI=1S/C13H8O4/c14-7-4-5-8-11(6-7)17-13(16)9-2-1-3-10(15)12(8)9/h1-6,14-15HOC1=CC2=C(C=C1)C1=C(C=CC=C1O)C(=O)O2-7.0602199468433547.006927016121719Show Entry
4,10-Dihydroxyurolithin Not AvailablePHUB0019441957228.042258738C13H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)YTFFUFMLOABUMM-UHFFFAOYSA-N4,10-dihydroxy-6H-benzo[c]chromen-6-one228.2033.54e-01 g/l1.54-2.81InChI=1S/C13H8O4/c14-9-5-2-4-8-11(9)7-3-1-6-10(15)12(7)17-13(8)16/h1-6,14-15HOC1=CC=CC2=C1OC(=O)C1=C2C(O)=CC=C1-4.3683714450064267.075268758206331Show Entry
3,4-Dihydroxyurolithin Not AvailablePHUB0019451958228.042258738C13H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)XVLDXKNPWFEZHU-UHFFFAOYSA-N3,4-dihydroxy-6H-benzo[c]chromen-6-one228.2032.95e-01 g/l1.73-2.89InChI=1S/C13H8O4/c14-10-6-5-8-7-3-1-2-4-9(7)13(16)17-12(8)11(10)15/h1-6,14-15HOC1=C(O)C2=C(C=C1)C1=C(C=CC=C1)C(=O)O2-4.68599006994126557.89026547418587Show Entry
9,10-Dihydroxyurolithin Not AvailablePHUB0019461959228.042258738C13H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)UTEGQKZBAHXWAL-UHFFFAOYSA-N9,10-dihydroxy-6H-benzo[c]chromen-6-one228.2033.41e-01 g/l1.63-2.83InChI=1S/C13H8O4/c14-9-6-5-8-11(12(9)15)7-3-1-2-4-10(7)17-13(8)16/h1-6,14-15HOC1=C(O)C2=C(C=C1)C(=O)OC1=C2C=CC=C1-6.4143000210483647.2892979403907585Show Entry
8,9-Dihydroxyurolithin Not AvailablePHUB0019471960228.042258738C13H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)RNGUQXOVPRCDIT-UHFFFAOYSA-N8,9-dihydroxy-6H-benzo[c]chromen-6-one228.2032.94e-01 g/l1.67-2.89InChI=1S/C13H8O4/c14-10-5-8-7-3-1-2-4-12(7)17-13(16)9(8)6-11(10)15/h1-6,14-15HOC1=CC2=C(C=C1O)C1=C(OC2=O)C=CC=C1-6.4178863357155087.4398106974854805Show Entry
Urolithin M5 Not AvailablePHUB0019491962276.027002598C13H8O7Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)3,4,8,9,10 pentahydroxy urolithinZELMDXUEWHBWPN-UHFFFAOYSA-N3,4,8,9,10-pentahydroxy-6H-benzo[c]chromen-6-one276.26.26e-01 g/l1.75-2.64InChI=1S/C13H8O7/c14-6-2-1-4-8-5(3-7(15)9(16)11(8)18)13(19)20-12(4)10(6)17/h1-3,14-18HOC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C(O)=C(O)C=C1-4.6883919317320567.060879797726931Ellagic acidShow Entry
Salsolinol-sulfate Not AvailablePHUB0019501963259.051443697C10H13NO5SNot AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedDFPNWHGWIXZYTR-LURJTMIESA-N[(1S)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]oxidanesulfonic acid259.281.40e+00 g/l-1.08-2.27InChI=1S/C10H13NO5S/c1-6-8-5-9(12)10(16-17(13,14)15)4-7(8)2-3-11-6/h4-6,11-12H,2-3H2,1H3,(H,13,14,15)/t6-/m0/s1C[C@@H]1NCCC2=C1C=C(O)C(OS(O)(=O)=O)=C28.514430187268085-2.0760512044341493(-)-SalsolinolShow Entry
Dopamine 3-O-sulfate   Not AvailablePHUB0019511964233.035793632C8H11NO5SNot AvailableNot AvailableNot AvailableN-containing compound metabolitesAmine metabolitesNot AvailableDopamine 3-sulfateNZKRYJGNYPYXJZ-UHFFFAOYSA-N51317-41-0[5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid233.244.06e+00 g/l-1.22-1.76InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)NCCC1=CC(OS(O)(=O)=O)=C(O)C=C19.690975470011407-2.0656130835308564DopamineBananaShow Entry
Dopamine 4-O-sulfate Not AvailablePHUB0019521965233.035793632C8H11NO5SNot AvailableNot AvailableNot AvailableN-containing compound metabolitesAmine metabolitesNot Available3-Hydroxytyramine-4-O-sulfate; Dopamine 4-sulfateDEKNNWJXAQTLFA-UHFFFAOYSA-N38339-02-5[4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid233.243.76e+00 g/l-1.19-1.79InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)NCCC1=CC=C(OS(O)(=O)=O)C(O)=C19.635548288610206-2.0836583133295066DopamineShow Entry
Methoxyeugenol glucuronide Not AvailablePHUB0019531966370.126382288C17H22O9Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableAPLPMGGRFBGNJD-JZJWZLNFSA-N(2S,4S)-6-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid370.3546.67e+00 g/l0.43-1.74InChI=1S/C17H22O9/c1-4-5-8-6-9(23-2)14(10(7-8)24-3)25-17-13(20)11(18)12(19)15(26-17)16(21)22/h4,6-7,11-13,15,17-20H,1,5H2,2-3H3,(H,21,22)/t11-,12?,13?,15-,17?/m0/s1COC1=CC(CC=C)=CC(OC)=C1OC1O[C@@H](C(O)[C@H](O)C1O)C(O)=O-3.686829199477483.055924960255488MethoxyeugenolShow Entry
6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfate Not AvailablePHUB0019541967282.067428113C12H14N2O4SNot AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedBQROOOCQKJXHAB-UHFFFAOYSA-N{1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-yl}oxidanesulfonic acid282.311.73e-01 g/l-0.52-3.21InChI=1S/C12H14N2O4S/c1-7-12-9(4-5-13-7)10-6-8(18-19(15,16)17)2-3-11(10)14-12/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16,17)CC1NCCC2=C1NC1=CC=C(OS(O)(=O)=O)C=C219.1672962641666-1.63342059285072936-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carbolineShow Entry
Citrulline Not AvailablePHUB0019551968175.095691291C6H13N3O3N-containing compoundsAmino acidsNot AvailableNot AvailableNot AvailableNot AvailableRHGKLRLOHDJJDR-UHFFFAOYSA-N627-77-02-amino-5-(carbamoylamino)pentanoic acid175.1882.18e+01 g/l-3.27-0.90InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)NC(CCCNC(N)=O)C(O)=O9.2251346686590932.2682474980163243WatermelonShow Entry
Perseitol Not AvailablePHUB0019561969212.089602855C7H16O7Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableOXQKEKGBFMQTML-BIVRFLNRSA-N527-06-0(2R,3R,4R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol212.1982.89e+02 g/l-2.710.13InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO-2.97421173346173612.460608929313874AvocadoShow Entry
2-isopropylmalic acid Not AvailablePHUB0019571970176.068473486C7H12O5Miscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableBITYXLXUCSKTJS-UHFFFAOYSA-N2-hydroxy-2-(propan-2-yl)butanedioic acid176.1681.81e+02 g/l-0.290.01InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)CC(C)C(O)(CC(O)=O)C(O)=O-4.1405782009019093.629835264652625Show Entry
3-Methoxytyramine sulfate Not AvailablePHUB0019581971247.051443697C9H13NO5SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableORZHQEJEAKXCJA-UHFFFAOYSA-N[4-(2-aminoethyl)-2-methoxyphenyl]oxidanesulfonic acid247.278.32e-01 g/l-1.06-2.47InChI=1S/C9H13NO5S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6H,4-5,10H2,1H3,(H,11,12,13)COC1=CC(CCN)=CC=C1OS(O)(=O)=O9.77317134350388-1.9812815045477903DopamineShow Entry
Acetylphenol sulfate Not AvailablePHUB0019591972216.009244532C8H8O5SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Availablep-acetylphenyl sulfateHOFGLAYWQRGTKC-UHFFFAOYSA-N(4-acetylphenyl)oxidanesulfonic acid216.21InChI=1S/C8H8O5S/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)CC(=O)C1=CC=C(OS(O)(=O)=O)C=C1-7.384566775030167-2.3236138229286736Show Entry
Tyramine O-sulfate Not AvailablePHUB0019601973217.040879012C8H11NO4SNot AvailableNot AvailableNot AvailableN-containing compound metabolitesAmine metabolitesNot AvailableDYDUXGMDSXJQFT-UHFFFAOYSA-N[4-(2-aminoethyl)phenyl]oxidanesulfonic acid217.241.63e+00 g/l-1.19-2.13InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)NCCC1=CC=C(OS(O)(=O)=O)C=C19.795063748561153-1.8877808008428345Show Entry
Methoxyeugenol sulfate Not AvailablePHUB0019611974Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
Sinapic acid sulfate Not AvailablePHUB0019621975Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Entry
Hydroxycinnamic acid sulfate Methoxycinnamic acid sulfatePHUB0019641977Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsOat (Poly)phenolsShow Entry
L-argininate Not AvailablePHUB0019651978173.104399255C6H13N4O2N-containing compoundsAmino acidsNot AvailableNot AvailableNot AvailableNot AvailableODKSFYDXXFIFQN-BYPYZUCNSA-M(2S)-2-amino-5-carbamimidamidopentanoate173.1974.48e+00 g/l-1.28-1.63InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m0/s1N[C@@H](CCCNC(N)=N)C([O-])=O12.411004294745312.4118378885304885Show Entry
4-vinylguaiacol sulfate Not AvailablePHUB0019661979Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
Pyrogallol 1-O-sulfate 2,3-dihydroxybenzene-1-sulfatePHUB0019671980205.988509087C6H6O6SNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableBenzene-2,3-diol-1-sulfate; Pyrogallol-3-sulfateNGVLEQPKHLWZLN-UHFFFAOYSA-N(2,3-dihydroxyphenyl)oxidanesulfonic acid206.17InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)OC1=C(O)C(OS(O)(=O)=O)=CC=C1-4.729867291720829-2.5938631822315235Black tea Flavan-3-olsShow Entry
Deoxypyrogallol-O-sulfate Not AvailablePHUB0019681981Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
Methylpyrogallol-O-sulfate Hydroxy-methoxybenzene-sulfatePHUB0019691982Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolitesCoffee Chlorogenic acidsShow Entry
Urolithin A-3-sulfate 8-hydroxy-urolithin-3-sulfatePHUB0019701983307.999073772C13H8O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)(8-hydroxy-6-oxobenzo[c]chromen-3-yl) hydrogen sulfate; 3,8-dihydroxy-urolithin 3-sulfate; urolithin A-sulfateWMPNAWQWWZFJTQ-UHFFFAOYSA-N308.26InChI=1S/C13H8O7S/c14-7-1-3-9-10-4-2-8(20-21(16,17)18)6-12(10)19-13(15)11(9)5-7/h1-6,14H,(H,16,17,18)OC1=CC2=C(C=C1)C1=C(OC2=O)C=C(OS(O)(=O)=O)C=C1Ellagic acidShow Entry
Isourolithin A sulfate Not AvailablePHUB0019721985Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)Show Entry
Dimethylellagic acid glucuronide Not AvailablePHUB0019731986Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
N-Acetyldopamine-sulfate Not AvailablePHUB0019741987Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
Tellimagrandin I Not AvailablePHUB0019751988786.091572477C34H26O22PolyphenolsEllagitanninsNot AvailableNot AvailableNot AvailableNot AvailableYKDNTEQLKGYZHT-HTCCRONFSA-N79786-08-6(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate786.561.65e+00 g/l2.66-2.68InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1-6.0536715946606627.0613382912117455Common walnutShow Entry
Iberverin Not AvailablePHUB0019771990146.00926803C5H8NS2N-containing compoundsIsothiocyanatesNot AvailableNot AvailableNot AvailableNot Available1-isothiocyanato-3-(methylsulfanyl)propane; 3- propylisothiocyanate; 3-isothiocyanatopropyl methyl sulfide; 3-methylmercaptopropyl isothiocyanate; 3-methylthiopropyl isothiocyanate; Ibervirin; isothiocyanic acid 3-(methylthio)propyl esterZSDZGVFBVKXZIZ-UHFFFAOYSA-N505-79-31-isothiocyanato-3-(methylsulfanyl)propan-2-ylium146.251.11e-01 g/l2.94-3.21InChI=1S/C5H8NS2/c1-8-4-2-3-6-5-7/h2H,3-4H2,1H3/q+1CSC[CH+]CN=C=S0.10810643338772597.376365101285966Rocket saladShow Entry
Iberin   Not AvailablePHUB0019781991163.012556262C5H9NOS2N-containing compoundsIsothiocyanatesNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available3-isothiocyanatopropyl methyl sulfoxide; 3-Methylsulphinylpropyl isothiocyanate; IMSP; MethylsulphinylpropylisothiocyanateLELAOEBVZLPXAZ-UHFFFAOYSA-N505-44-21-isothiocyanato-3-methanesulfinylpropane163.25InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3CS(=O)CCCN=C=S0.6996990233984336Broccoli / Cauliflower / Common cabbage / KaleShow Entry
5-hydroxyanthranilic acid 5-hydroxy-2-aminobenzoic acidPHUB0019801993153.042593089C7H7NO3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids2-amino-5-hydroxybenzoic acidHYNQTSZBTIOFKH-UHFFFAOYSA-N394-31-02-amino-5-hydroxybenzoic acid153.1371.19e+01 g/l0.70-1.11InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)NC1=C(C=C(O)C=C1)C(O)=O5.3424884601599812.1939406256600127Show Entry
3-hydroxymandelic acid (R/S)-2-hydroxy-2-(3'-hydroxyphenyl)acetic acidPHUB0019811994168.042258738C8H8O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids(3-hydroxyphenyl)-2-hydroxyacetic acid; (3-hydroxyphenyl)-2-hydroxyethanoic acid; (3'-hydroxyphenyl)-2-hydroxyacetic acid; 2-hydroxy-2-(3-hydroxyphenyl)acetic acid; 2-hydroxy-2-(3-hydroxyphenyl)ethanoic acidOLSDAJRAVOVKLG-UHFFFAOYSA-N17119-15-22-hydroxy-2-(3-hydroxyphenyl)acetic acid168.1481.05e+01 g/l0.89-1.20InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)OC(C(O)=O)C1=CC(O)=CC=C1-4.1325312405715973.303530000093164Show Entry
2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid (R/S)-2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acidPHUB0019821995198.052823422C9H10O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids2-hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid; 2-hydroxy-3-(3’,4’-dihydroxyphenyl)propionic acid; 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid; 3-(3,4-dihydroxyphenyl)-2-hydroxypropionic acid; 3-(3,4-dihydroxyphenyl)lactic acid; 3-(3',4'-dihydroxyphenyl)-2-hydroxypropanoic acid; 3-(3',4'-dihydroxyphenyl)lactic acid; Danshensu; Salvianic acidPAFLSMZLRSPALU-UHFFFAOYSA-N23028-17-33-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid198.1746.70e+00 g/l0.77-1.47InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)OC(CC1=CC=C(O)C(O)=C1)C(O)=O-3.83527084576874483.258224734768921Show Entry
2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid (R/S)-2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid PHUB0019831996182.057908802C9H10O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids2-hydroxy-3-(4-hydroxyphenyl)propanoic acid; 2-hydroxy-3-(4-hydroxyphenyl)propionic acid; 3-(4-hydroxyphenyl)-2-hydroxypropanoic acid; 3-(4-hydroxyphenyl)lactic acid; 3-(4'-hydroxyphenyl)-2-hydroxypropanoic acid; 3-(4'-hydroxyphenyl)-2-hydroxypropionic acid; 3-(4'-hydroxyphenyl)lactic acidJVGVDSSUAVXRDY-UHFFFAOYSA-N306-23-02-hydroxy-3-(4-hydroxyphenyl)propanoic acid182.1754.79e+00 g/l0.87-1.58InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)OC(CC1=CC=C(O)C=C1)C(O)=O-3.82981546337161173.5839647995095922Show Entry
3-(phenyl)lactic acid (R/S)-2-hydroxy-3-(phenyl)propanoic acidPHUB0019841997166.062994182C9H10O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids2-hydroxy-3-(phenyl)propionic acid; 3-(phenyl)-2-hydroxypropanoic acid; 3-(phenyl)-2-hydroxypropionic acidVOXXWSYKYCBWHO-UHFFFAOYSA-N828-01-32-hydroxy-3-phenylpropanoic acid166.1769.80e+00 g/l0.84-1.23InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)OC(CC1=CC=CC=C1)C(O)=O-3.83737429351755344.020980916532307Show Entry
4-hydroxy-5-(3',4'-dihydroxyphenyl)valeric acid 4-Hydroxy-5-(3',4'-dihydroxyphenyl)valeric acidPHUB0019872005226.084123551C11H14O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids4-hydroxy-5-(3,4-dihydroxyphenyl)valeric acid; 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid; 5-(3,4-dihydroxyphenyl)-4-hydroxyvaleric acid; 5-(3,4-dihydroxyphenyl)-γ-hydroxypentanoic acid; 5-(3',4'-dihydroxyphenyl)-4-hydroxyvaleric acidJDBYFCLHVYVXCX-MRVPVSSYSA-N226.228InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16)/t8-/m1/s1O[C@H](CCC(O)=O)CC1=CC=C(O)C(O)=C1Black tea Flavan-3-olsShow Entry
4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-sulfate Not AvailablePHUB0019882006320.056588649C12H16O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids4-hydroxy-5-(3-methoxyphenyl)valeric acid-4-sulfate; 4-hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-3'-methoxy-4'-sulfate; 5-(3-methoxyphenyl)-4-hydroxyvaleric acid-4-sulfate; 5-(3’-methoxyphenyl)-4-hydroxyvaleric acid-4'-sulfateGUEAZORXKKSCMA-UHFFFAOYSA-N4-hydroxy-5-[3-methoxy-4-(sulfooxy)phenyl]pentanoic acid320.318.53e-01 g/l-0.91-2.57InChI=1S/C12H16O8S/c1-19-11-7-8(6-9(13)3-5-12(14)15)2-4-10(11)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18)COC1=CC(CC(O)CCC(O)=O)=CC=C1OS(O)(=O)=O-2.753862094722508-2.03387899130351Show Entry
4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-3'-sulfatePHUB0019892007306.040938585C11H14O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids4-hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-3'-sulfate; 4-hydroxy-5-(4-hydroxyphenyl)valeric acid-3-sulfate; 5-(4-hydroxyphenyl)-4-hydroxyvaleric acid-3-sulfate; 5-(4'-hydroxyphenyl)-4-hydroxyvaleric acid-3'-sulfateHROSNTXKMPHTSL-UHFFFAOYSA-N4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid306.291.61e+00 g/l-0.89-2.28InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1-2.7437791410730012-1.9991922497948977Apple Flavan-3-ols / Cocoa Flavan-3-ols / (-)-EpicatechinShow Entry
4ʹ-methoxyhippuric acid 4ʹ-methoxyhippuric acidPHUB0019902008209.068807838C10H11NO4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids2-(4-ethoxybenzamido)acetic acid; 4-methoxyhippuric acid; N-(4-methoxybenzoyl)glycineSIEIOUWSTGWJGE-UHFFFAOYSA-N13214-64-72-[(4-methoxyphenyl)formamido]acetic acid209.2011.24e+00 g/l0.49-2.23InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)COC1=CC=C(C=C1)C(=O)NCC(O)=O-1.17627866797032323.12771233241685Show Entry
4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid Not AvailablePHUB0019912009306.040938585C11H14O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids4-sulfoxy-5-(3,4-dihydroxyphenyl)valeric acid; 5-(3-hydroxyphenyl)-4-sulphoxyvaleric acid; 5-(3,4-dihydroxyphenyl)-4-sulfoxyvaleric acid; 5-(3'-hydroxyphenyl)-4'-sulphoxyvaleric acid; 5-(3',4'-dihydroxyphenyl)-4-sulfoxyvaleric acidNBKHZVHBUVNGQF-UHFFFAOYSA-N5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid306.291.84e+00 g/l-0.52-2.22InChI=1S/C11H14O8S/c12-9-3-1-7(6-10(9)13)5-8(2-4-11(14)15)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)OC(=O)CCC(CC1=CC(O)=C(O)C=C1)OS(O)(=O)=O-6.289148277474-1.935098731027867Show Entry
4-sulfoxy-5-(4'-hydroxy-3'-methoxyphenyl)valeric acid Not AvailablePHUB0019922010320.056588649C12H16O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids4-sulfoxy-5-(4-hydroxy-3-methoxyphenyl)valeric acid; 5-(4-hydroxy-3-methoxyphenyl)-4-sulfoxyvaleric acid; 5-(4'-hydroxy-3'-methoxyphenyl)-4-sulfoxyvaleric acidJQISKEAFUDWLCF-UHFFFAOYSA-N5-(4-hydroxy-3-methoxyphenyl)-4-(sulfooxy)pentanoic acid320.311.14e+00 g/l-0.48-2.45InChI=1S/C12H16O8S/c1-19-11-7-8(2-4-10(11)13)6-9(3-5-12(14)15)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18)COC1=CC(CC(CCC(O)=O)OS(O)(=O)=O)=CC=C1O-4.89285996512746-1.8607185700304534Show Entry
5-(3',4'-dihydroxyphenyl)-γ-valerolactone 5-(3′,4′-Dihydroxyphenyl)-γ-valerolactonePHUB0019932011208.073558866C11H12O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids[M6]; 5-(3,4-dihydroxyphenyl)-γ-valerolactone; 5-(dihydroxyphenyl)-valerolactone; 5-(dihydroxyphenyl)-γ-valerolactone; δ-(3,4-dihydroxyphenyl)-γ-valerolactoneZNXXWTPQHVLMQT-MRVPVSSYSA-N21618-92-8, 1108192-01-3, 191666-22-5208.213InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2/t8-/m1/s1OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1OGreen tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Cranberry Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Red Wine Flavan-3-ols / (-)-EpicatechinShow Entry
5-(3',5'-dihydroxyphenyl)valeric acid Not AvailablePHUB0019942012210.089208931C11H14O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids5-(3,5-dihydroxyphenyl)valeric acidQHXNJIMVPAFCPR-UHFFFAOYSA-N74356-41-55-(3,5-dihydroxyphenyl)pentanoic acid210.2297.26e-01 g/l1.78-2.46InChI=1S/C11H14O4/c12-9-5-8(6-10(13)7-9)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)OC(=O)CCCCC1=CC(O)=CC(O)=C1-5.6650588562059514.118382175200911Show Entry
5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate 5-(3'-Hydroxyphenyl)-γ-valerolactone-4'-sulfatePHUB0019952013288.0303739C11H12O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids5-(3-hydroxyphenyl)-γ-valerolactone-4-sulfate; 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-4'-sulfate; M6-sulfateYAXFVDUJDAQPTJ-UHFFFAOYSA-N{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid288.278.95e-01 g/l-0.50-2.51InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O-4.413491424833225-2.1298547235396534Apple Flavan-3-ols / Cocoa Flavan-3-ols / Black tea Flavan-3-ols / (-)-Epicatechin / Cranberry Flavan-3-olsShow Entry
5-(3'-methoxyphenyl)-γ-valerolactone-4'-sulfate Not AvailablePHUB0019962014302.046023965C12H14O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids5-(3-methoxyphenyl)-γ-valerolactone-4-sulfate; 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-3'-methoxy-4'-sulfate; 5-(4'-hydroxy-3'-methoxyphenyl)-γ-valerolactone-4'-sulfateFYRRHCSCZYSADR-UHFFFAOYSA-N{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid302.32.14e-01 g/l-0.44-3.15InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)COC1=CC(CC2CCC(=O)O2)=CC=C1OS(O)(=O)=O-4.915055610837539-2.0779261468112624Show Entry
5-(4'-hydroxyphenyl)-γ-valerolactone-3'-sulfate Not AvailablePHUB0019972015288.0303739C11H12O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acids5-(3',4'-dihydroxyphenyl)-γ-valerolactone-3'-sulfate; 5-(4-hydroxyphenyl)-γ-valerolactone-3-sulfate; M6-sulfateYAXFVDUJDAQPTJ-UHFFFAOYSA-N{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid288.278.95e-01 g/l-0.50-2.51InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O-4.413491424833225-2.1298547235396534Show Entry
isovanillin 3-hydroxy-4-methoxybenzaldehydePHUB0019982016152.047344118C8H8O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsJVTZFYYHCGSXJV-UHFFFAOYSA-N621-59-03-hydroxy-4-methoxybenzaldehyde152.1495.13e+00 g/l1.36-1.47InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3COC1=CC=C(C=O)C=C1O-4.9009963613356739.392493632458516Show Entry
Urolithin A-3,8-diglucuronide Urolithin-3,8-diglucuronidePHUB0019992017580.106434693C25H24O16Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxobenzo[c]chromen; 3,8-dihydroxy-urolithin-diglucuronide; urolithin A-diglucuronideSXMJSEFKPOZNAT-ILJCXFEASA-N(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid580.4512.25e+00 g/l-0.41-2.41InChI=1S/C25H24O16/c26-13-15(28)19(21(32)33)40-24(17(13)30)37-7-1-3-9-10-4-2-8(6-12(10)39-23(36)11(9)5-7)38-25-18(31)14(27)16(29)20(41-25)22(34)35/h1-6,13-20,24-31H,(H,32,33)(H,34,35)/t13-,14-,15-,16-,17+,18+,19-,20-,24+,25+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O-3.7319986496884522.821107768201382Show Entry
Urolithin B-3-sulfate Urolithin-3-O-sulfatePHUB0020012019292.004159152C13H8O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)(6-oxobenzo[c]chromen-3-yl) hydrogen sulfate; 8-hydroxy-urolithin-3-sulfate; urolithin-B-sulfateLRRVKQQFGIEMSA-UHFFFAOYSA-N{6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid292.261.23e-01 g/l0.54-3.38InChI=1S/C13H8O6S/c14-13-11-4-2-1-3-9(11)10-6-5-8(7-12(10)18-13)19-20(15,16)17/h1-7H,(H,15,16,17)OS(=O)(=O)OC1=CC=C2C(OC(=O)C3=CC=CC=C23)=C1-7.050497856402056-2.219526371669452Show Entry
Hordatine A Not AvailablePHUB0020032022550.301601736C28H38N8O4PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableKVYNYRIOAYQBFK-AIIPJEMGSA-N7073-64-5(2S,3S)-N-(4-carbamimidamidobutyl)-5-[(1E)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide550.6644.32e-02 g/l1.23-4.11InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1NC(=N)NCCCCNC(=O)\C=C\C1=CC2=C(O[C@@H]([C@H]2C(=O)NCCCCNC(N)=N)C2=CC=C(O)C=C2)C=C112.426124996228199.466803229188852BeerShow Entry
Aspalathin   Not AvailablePHUB0020042023452.131861593C21H24O11PolyphenolsFlavonoidsDihydrochalcones(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolites(1S)-1,5-anhydro-1-{3-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-D-glucitol; 1-(3-C-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-1-propanone; 3-(3,4-dihydroxyphenyl)-3'-beta-D-glucopyranosyl-2',4',6'-trihydroxypropiophenoneVCPUQYKWJRESOC-VJXVFPJBSA-N3-(3,4-dihydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one452.4122.49e+00 g/l0.03-2.26InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C(O)=C2)=C(O)C=C1O-3.6447308917779957.538555145957981Rooibos tea3-methoxy-aspalathin / Aspalathin-glucuronide / Aspalathin-sulfate / 3-methoxy-aspalathin-glucuronide / 3-methoxy-aspalathin-sulfate / Aspalathin aglycone-glucuronide / AspalathinShow Entry
3-methoxy-aspalathin 3-methoxyaspalathinPHUB0020052024466.147511657C22H26O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolites3-O-MethylaspalathinHKQVIWOPVKPHIP-DGHBBABESA-N3-(4-hydroxy-3-methoxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one466.4391.61e+00 g/l0.26-2.46InChI=1S/C22H26O11/c1-32-14-6-9(2-4-10(14)24)3-5-11(25)16-12(26)7-13(27)17(19(16)29)22-21(31)20(30)18(28)15(8-23)33-22/h2,4,6-7,15,18,20-24,26-31H,3,5,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1COC1=CC(CCC(=O)C2=C(O)C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O)=CC=C1O-2.9791926269402937.544617872667329AspalathinShow Entry
Aspalathin-glucuronide Aspalathin-glucuronidePHUB0020062025C27H32O17Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolitesAspalathin-O-glucuronideAspalathinShow Entry
Aspalathin-sulfate Aspalathin-sulfatePHUB0020072026C21H24O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolitesAspalathin-O-sulfateAspalathinShow Entry
3-methoxy-aspalathin-glucuronide 3-methoxyaspalathin-glucuronidePHUB0020082027C28H34O17Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolites3-O-Methyl-aspalathin-O-glucuronideAspalathinShow Entry
3-methoxy-aspalathin-sulfate 3-methoxyaspalathin-sulfatePHUB0020092028C22H26O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolitesAspalathinShow Entry
Nothofagin   Not AvailablePHUB0020102029436.136946973C21H24O10PolyphenolsFlavonoidsDihydrochalcones(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolites1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-; 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2; 3'-C-glucosylphloretinVZBPTZZTCBNBOZ-VJXVFPJBSA-N11023-94-23-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one436.4132.13e+00 g/l0.13-2.31InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C=C1O-2.9791926269402937.541597882955646Rooibos teaNothofagin-glucuronide / Nothofagin aglycone-glucuronide / NothofaginShow Entry
Nothofagin-glucuronide Nothofagin-glucuronidePHUB0020112030C27H32O16Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolitesNothofagin-O-glucuronideNothofaginShow Entry
Nothofagin aglycone-glucuronide 2’,4,4’,6’-tetrahydroxy-dihydrochalcone-glucuronidePHUB0020122031C21H22O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolites2’,4,4’,6’-tetrahydroxy-dihydrochalcone-O-glucuronide; Nothofagin aglycone-O-glucuronideNothofaginShow Entry
Aspalathin aglycone-glucuronide 2’,3,4’,4,6’-pentahydroxy-dihydrochalcone-glucuronidePHUB0020132032C21H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolites2’,3,4’,4,6’-pentahydroxy-dihydrochalcone-O-glucuronide; Aspalathin aglycone-O-glucuronideAspalathinShow Entry
Phloretin-glucuronide Phloretin-glucuronidePHUB0020152034C21H22O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolitesPhloretin-O-glucuronideApple dihydrochalconesShow Entry
Phloretin sulfo-glucuronide Phloretin-sulfoglucuronidePHUB0020162035C21H22O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolitesPhloretin-O-glucuronide-O-sulfateApple dihydrochalconesShow Entry
Phloretin-sulfate Phloretin-sulfatePHUB0020172036C15H14O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesDihydrochalcones metabolitesPhloretin-O-sulfateApple dihydrochalconesShow Entry
Apple dihydrochalcones Not AvailablePHUB0020182037PolyphenolsFlavonoidsDihydrochalconesNot AvailableNot AvailableNot AvailablePhloretin / Phloretin-2'-glucuronide / Phloretin-glucuronide / Phloretin sulfo-glucuronide / Phloretin-sulfateShow Entry
3',5'-di-C-glucopyranosylphloretin Not AvailablePHUB0020192038598.189770395C27H34O15PolyphenolsFlavonoidsDihydrochalconesNot AvailableNot AvailableNot AvailableWAWHTTXPRUWFCZ-MWNZOLAUSA-N3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one598.5541.26e+01 g/l-1.08-1.68InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12?,13?,17-,18-,22?,23?,24-,25-,26-,27+/m1/s1OCC1O[C@H]([C@H](O)C(O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C([C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)=C1O-3.6491264769120817.123354989803098KumquatShow Entry
Carnosic Acid Not AvailablePHUB0020202039332.198759382C20H28O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot Available(4AR)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carbox; 4a(2H)-Phenanthrenecarboxylic acid; RoseOx; SalvinQRYRORQUOLYVBU-VBKZILBWSA-N3650-09-7(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid332.447.79e-02 g/l4.16-3.63InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1CC(C)C1=C(O)C(O)=C2C(CC[C@H]3C(C)(C)CCC[C@]23C(O)=O)=C1-6.0091605852299414.292945414120731Basil / Common oregano / Common sage / Rosemary / Rosemary tea / Thyme (Thymus capitatus )Carnosic AcidShow Entry
Methyl carnosate Not AvailablePHUB0020222041346.214409446C21H30O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot Availablemethyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-cIIJLVJMZYPZQLW-MZVUKIKXSA-Nmethyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylate346.4672.41e-02 g/l4.74-4.16InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h11-12,15,22-23H,6-10H2,1-5H3/t15?,21-/m1/s1COC(=O)[C@]12CCCC(C)(C)C1CCC1=CC(C(C)C)=C(O)C(O)=C21-6.0091617029813919.464626032934891Basil / Common oregano / Common sage / Common thyme / RosemaryShow Entry
Methoxy carnosol Not AvailablePHUB0020232042346.214409446C21H30O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableQQNSARJGBPMQDI-YCRPNKLZSA-N(4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid346.4671.04e-02 g/l4.68-4.52InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1COC1=C(C=C2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)C2=C1O)C(C)C-4.8849400483663944.331572871998162Basil / Common oregano / Common sage / Common thyme / RosemaryShow Entry
Epirosmanol Not AvailablePHUB0020242043346.178023937C20H26O5TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableLCAZOMIGFDQMNC-UHFFFAOYSA-N3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one346.4237.10e-01 g/l3.23-2.69InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O-3.5082143272493849.179287230737058Basil / Common oregano / Common sage / Common thyme / RosemaryShow Entry
Rosmanol Not AvailablePHUB0020252044330.183109317C20H26O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableVYFFPVYOQFBGNO-UHFFFAOYSA-N3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one330.4243.81e-02 g/l4.28-3.94InChI=1S/C20H26O4/c1-10(2)12-8-11-9-13-17-19(3,4)6-5-7-20(17,18(23)24-13)14(11)16(22)15(12)21/h8,10,13,17,21-22H,5-7,9H2,1-4H3CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(C2)OC3=O-6.0504959150547329.274013825408502Common oregano / Rosemary / Rosemary teaShow Entry
Rosmadial Not AvailablePHUB0020262045344.162373873C20H24O5TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableJBWRHBJFAVSAMJ-UHFFFAOYSA-N7-hydroxy-5',5'-dimethyl-2-oxo-6-(propan-2-yl)-2H-spiro[1-benzofuran-3,1'-cyclohexane]-4,6'-dicarbaldehyde344.4071.64e-02 g/l3.76-4.32InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3CC(C)C1=C(O)C2=C(C(C=O)=C1)C1(CCCC(C)(C)C1C=O)C(=O)O2-5.5715792311006678.500217800806883Common oregano / Rosemary / White sage (Salvia apiana)Show Entry
3-Hydroxyphloridzin Not AvailablePHUB0020272046452.131861593C21H24O11PolyphenolsFlavonoidsDihydrochalconesNot AvailableNot AvailableNot AvailableAONTYURQWYQJNQ-QNDFHXLGSA-N1-(2,4-dihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one452.4121.44e+00 g/l0.27-2.50InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18-,19+,20-,21-/m1/s1[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O-2.9810923463048277.863305247200087AppleShow Entry
Cafestol linoleate Not AvailablePHUB0020282047578.433510348C38H58O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableQBYRZXFGMOAYTG-QGTVDBMJSA-N[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate578.8781.20e-03 g/l9.31-5.68InChI=1S/C38H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h7-8,10-11,23,26,30,32,34,40H,3-6,9,12-22,24-25,27-29H2,1-2H3/b8-7-,11-10-/t30-,32-,34+,36-,37+,38+/m1/s1CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3-2.74539258366320513.752214944221015Arabica coffeeShow Entry
Cafestol oleate Not AvailablePHUB0020292048580.449160412C38H60O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableGDGISUYKWSTPFO-CZYKCIIGSA-N[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl (9Z)-octadec-9-enoate580.8941.22e-03 g/l9.38-5.68InChI=1S/C38H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h10-11,23,26,30,32,34,40H,3-9,12-22,24-25,27-29H2,1-2H3/b11-10-/t30-,32-,34+,36-,37+,38+/m1/s1CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3-2.74539258366320513.752214944221015Arabica coffeeShow Entry
Cafestol palmitate Not AvailablePHUB0020302049568.449160412C37H60O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableHexadecanoic acidYKXJCUWHMPOGTD-GCWFXXEKSA-N[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl heptadecanoate568.8831.33e-03 g/l8.89-5.63InChI=1S/C37H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(38)41-28-37(39)27-36-24-20-31-30-22-25-40-32(30)21-23-35(31,2)33(36)19-18-29(37)26-36/h22,25,29,31,33,39H,3-21,23-24,26-28H2,1-2H3/t29-,31-,33+,35-,36+,37+/m1/s1[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC1=C2C=CO1)[C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)C4-2.74539258366320513.752214944221015Arabica coffeeShow Entry
Cafestol stearate Not AvailablePHUB0020312050596.480460541C39H64O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableFNJONHVYAFLGBB-HUQKSBPVSA-N[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl nonadecanoate596.9371.22e-03 g/l9.34-5.69InChI=1S/C39H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(40)43-30-39(41)29-38-26-22-33-32-24-27-42-34(32)23-25-37(33,2)35(38)21-20-31(39)28-38/h24,27,31,33,35,41H,3-23,25-26,28-30H2,1-2H3/t31-,33-,35+,37-,38+,39+/m1/s1[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC1=C2C=CO1)[C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)C4-2.74539258366320513.752214944221015Arabica coffeeShow Entry
isoKahweol Not AvailablePHUB0020322051314.188194697C20H26O3TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableFBPQUOTVJDTLEJ-KDLSBZNDSA-N(1S,12S,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-3,5(9),6-trien-17-ol314.4253.21e-02 g/l3.01-3.99InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h4,6,9,13,17,21-22H,2-3,5,7-8,10-12H2,1H3/t13?,17?,18-,19+,20+/m1/s1C[C@@]12CCC3=C(C=CO3)C1=CC[C@@]13CC(CCC21)[C@@](O)(CO)C3-2.789437994436488713.684962819969776Arabica coffee oilShow Entry
Kahweol linoleate Not AvailablePHUB0020332052576.417860283C38H56O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableIXGJXUJPPPSOLY-ZZUKZXIGSA-N[(1S,12R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate576.8621.18e-03 g/l9.09-5.69InChI=1S/C38H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h7-8,10-11,22-24,26,30,32,34,40H,3-6,9,12-21,25,27-29H2,1-2H3/b8-7-,11-10-/t30?,32?,34?,36-,37-,38+/m0/s1CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@]1(O)C[C@]23CC1CCC2[C@@]1(C)C=CC2=C(C=CO2)C1CC3-2.79259884497036913.752198991897757Arabica coffeeShow Entry
Kahweol oleate Not AvailablePHUB0020342053578.433510348C38H58O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableMDXDAWWJXQHCAA-AVLAEDCVSA-N[(1S,12R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methyl (9Z)-octadec-9-enoate578.8781.14e-03 g/l9.35-5.70InChI=1S/C38H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h10-11,22-24,26,30,32,34,40H,3-9,12-21,25,27-29H2,1-2H3/b11-10-/t30?,32?,34?,36-,37-,38+/m0/s1CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@]1(O)C[C@]23CC1CCC2[C@@]1(C)C=CC2=C(C=CO2)C1CC3-2.79259884497036913.752198991897757Arabica coffeeShow Entry
Kahweol palmitate Not AvailablePHUB0020352054552.417860283C36H56O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableUMZARYXKQBKPOL-UHFFFAOYSA-N{17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl}methyl hexadecanoate552.841.30e-03 g/l8.76-5.63InChI=1S/C36H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(37)40-27-36(38)26-35-23-19-30-29-21-24-39-31(29)20-22-34(30,2)32(35)18-17-28(36)25-35/h20-22,24,28,30,32,38H,3-19,23,25-27H2,1-2H3CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC2C1(C)C=CC2=C(C=CO2)C1CC3-2.79259884497036913.752198991897757Arabica coffeeShow Entry
Kahweol stearate Not AvailablePHUB0020362055580.449160412C38H60O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableOLTNJPOJIQNIFK-JYWPBKCASA-N[(1S,12R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methyl octadecanoate580.8941.12e-03 g/l9.21-5.71InChI=1S/C38H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h22-24,26,30,32,34,40H,3-21,25,27-29H2,1-2H3/t30?,32?,34?,36-,37-,38+/m0/s1CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(O)C[C@]23CC1CCC2[C@@]1(C)C=CC2=C(C=CO2)C1CC3-2.79259884497036913.752198991897757Arabica coffeeShow Entry
isorosmanol Not AvailablePHUB0020372062348.193674002C20H28O5TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableIIVYBNOCPTUYEX-ISRXXPTPSA-N(1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4-dien-15-one348.4391.03e+00 g/l1.81-2.53InChI=1S/C20H28O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h9,11,15-17,21-23H,5-8H2,1-4H3/t11?,15-,16+,17-,20-/m0/s1[H]O[C@H]1[C@]2([H])OC(=O)[C@@]3(CCCC(C)(C)[C@]13[H])C1=C(O[H])C(O[H])=C(CC21)C(C)C-3.30385349595077358.866117720654863RosemaryShow Entry
Epiisorosmanol Not AvailablePHUB0020382063346.178023937C20H26O5TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot Available6beta-HydroxycarnosolUXVPWKDITRJELA-WWNBULGVSA-N(1R,8R,9S,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one346.4237.74e-01 g/l3.23-2.65InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16-,17+,20+/m1/s1CC(C)C1=C(O)C(O)=C2C(=C1)[C@H]1OC(=O)[C@@]22CCCC(C)(C)[C@@H]2[C@@H]1O-3.34607933349080839.17673808522416RosemaryShow Entry
Sageone Not AvailablePHUB0020392064300.172544633C19H24O3TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot Available4(1H)-phenanthrenone, 2,3,9,10-tetrahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl); 5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one; 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one; 5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,9,10-tetrahydrophenanthren-4-oneNPQAMUFQEFLLCY-UHFFFAOYSA-N5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one300.3982.70e-02 g/l4.15-4.05InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3CC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1-5.31627565025945359.099790010086057Rosemary / White sage (Salvia apiana)Show Entry
16-Hydroxycarnosol Not AvailablePHUB0020402065346.178023937C20H26O5TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableMWLHJCBZAWPKEY-FXYJVSRZSA-N(1R)-3,4-dihydroxy-5-(1-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one346.4231.46e-01 g/l3.05-3.37InChI=1S/C20H26O5/c1-10(9-21)11-7-12-13-8-14-19(2,3)5-4-6-20(14,18(24)25-13)15(12)17(23)16(11)22/h7,10,13-14,21-23H,4-6,8-9H2,1-3H3/t10?,13?,14?,20-/m1/s1CC(CO)C1=C(O)C(O)=C2C(=C1)C1CC3C(C)(C)CCC[C@]23C(=O)O1-2.672373431649759.119295817105517Show Entry
Rosmadiphenol Not AvailablePHUB0020412066316.203844762C20H28O3TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot Available14,15-dihydroxy-7,7-dimethyl-13-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),12,14-trien-2-on; 14,15-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-oneWIEOUDNBMYRSRD-UHFFFAOYSA-N4,5-dihydroxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7-trien-2-one316.4413.46e-02 g/l4.40-3.96InChI=1S/C20H28O3/c1-11(2)14-10-12-7-8-15-13(6-5-9-20(15,3)4)17(21)16(12)19(23)18(14)22/h10-11,13,15,22-23H,5-9H2,1-4H3CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1-5.6298234836588969.306136349198672RosemaryShow Entry
Rosmaquinone A Not AvailablePHUB0020422067358.178023937C21H26O5TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCEYZNONDZLXUNG-XFYJMZHFSA-N(1R,8R)-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),5-diene-3,4,15-trione358.4342.22e-02 g/l3.13-4.21InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17?,18?,21+/m1/s1CO[C@H]1C2OC(=O)[C@@]3(CCCC(C)(C)C23)C2=C1C=C(C(C)C)C(=O)C2=O-4.172457333166413RosemaryShow Entry
Rosmaquinone B Not AvailablePHUB0020432068358.178023937C21H26O5TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCEYZNONDZLXUNG-RJPLPAITSA-N(1R,8S)-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),5-diene-3,4,15-trione358.4342.22e-02 g/l3.13-4.21InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17?,18?,21-/m0/s1CO[C@@H]1C2OC(=O)[C@@]3(CCCC(C)(C)C23)C2=C1C=C(C(C)C)C(=O)C2=O-4.172457333166413RosemaryShow Entry
Steviol   Not AvailablePHUB0020442069318.219494826C20H30O3TerpenoidsDiterpenoidsNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot Available(-)-Steviol; (14-alpha)-13-Hydroxykaur-16-en-18-oic acid; (4alpha)-13-Hydroxykaur-16-en-18-oic acid hydrate; 13alpha-hydroxy-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid; Hydroxydehydrostevic acid; Steviol (Hydroxydehydrostevic acid); Steviol hydrateQFVOYBUQQBFCRH-VQSWZGCSSA-N471-80-7(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid318.4571.58e-02 g/l3.18-4.31InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O-0.92403235271291654.704006032449091Stevia (Stevia rebaudiana)Show Entry
Stevioside Not AvailablePHUB0020452070804.377965092C38H60O18TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableSteviosinUEDUENGHJMELGK-HYDKPPNVSA-N(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate804.884.51e+00 g/l-1.20-2.25InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2([H])O[C@@]23C[C@]4(CC2=C)CC[C@]2([H])[C@@](C)(CCC[C@@]2(C)[C@]4([H])CC3)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-3.648377595753679711.841073042119964Stevia (Stevia rebaudiana)Steviol glucuronide / SteviolShow Entry
Caffarolide A Not AvailablePHUB0020462071572.407689523C35H56O6TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableJONCHSJGLDZBNS-JVCQSHISSA-N15-{[(1S,4S,9R,12S,17R)-9,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}hexadecanal572.8272.05e-04 g/l6.81-6.45InChI=1S/C35H56O6/c1-26(14-12-10-8-6-4-2-3-5-7-9-11-13-21-36)40-25-34(38)24-33-19-17-29-28(30(33)16-15-27(34)23-33)18-20-35(39)31(29)22-32(37)41-35/h21-22,26-30,38-39H,2-20,23-25H2,1H3/t26?,27?,28-,29+,30?,33+,34+,35-/m1/s1[H]C1C[C@@]2(O)OC(=O)C=C2[C@@]2([H])CC[C@@]34CC(CCC3[C@]12[H])[C@@](O)(COC(C)CCCCCCCCCCCCCC=O)C4-3.334059755729320311.270145327266114Green arabica coffeeShow Entry
Caffarolide B Not AvailablePHUB0020472072586.423339588C36H58O6TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableXLKFUMHNYWPWRE-ZAPSMSBRSA-N16-{[(1S,4S,9R,12S,17R)-9,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}heptadecanal586.8541.62e-04 g/l7.13-6.56InChI=1S/C36H58O6/c1-27(15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-37)41-26-35(39)25-34-20-18-30-29(31(34)17-16-28(35)24-34)19-21-36(40)32(30)23-33(38)42-36/h22-23,27-31,39-40H,2-21,24-26H2,1H3/t27?,28?,29-,30+,31?,34+,35+,36-/m1/s1[H]C1C[C@@]2(O)OC(=O)C=C2[C@@]2([H])CC[C@@]34CC(CCC3[C@]12[H])[C@@](O)(COC(C)CCCCCCCCCCCCCCC=O)C4-3.334059755729320311.270145327266114Green arabica coffeeShow Entry
Caffarolide C Not AvailablePHUB0020482073586.423339588C36H58O6TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableXLKFUMHNYWPWRE-ZAPSMSBRSA-N16-{[(1S,4S,9R,12S,17R)-9,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}heptadecanal586.8541.62e-04 g/l7.13-6.56InChI=1S/C36H58O6/c1-27(15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-37)41-26-35(39)25-34-20-18-30-29(31(34)17-16-28(35)24-34)19-21-36(40)32(30)23-33(38)42-36/h22-23,27-31,39-40H,2-21,24-26H2,1H3/t27?,28?,29-,30+,31?,34+,35+,36-/m1/s1[H]C1C[C@@]2(O)OC(=O)C=C2[C@@]2([H])CC[C@@]34CC(CCC3[C@]12[H])[C@@](O)(COC(C)CCCCCCCCCCCCCCC=O)C4-3.334059755729320311.270145327266114Green arabica coffeeShow Entry
Caffarolide D Not AvailablePHUB0020492074602.418254208C36H58O7TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableVGGNNSUAZOODRF-AEEXCMIYSA-N15-{[(1S,4S,9R,11R,12S,17R)-9,17-dihydroxy-11-methoxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}hexadecanal602.8532.13e-04 g/l6.15-6.45InChI=1S/C36H58O7/c1-26(15-13-11-9-7-5-3-4-6-8-10-12-14-20-37)42-25-35(39)24-34-19-18-28-30-21-32(38)43-36(30,40)23-31(41-2)33(28)29(34)17-16-27(35)22-34/h20-21,26-29,31,33,39-40H,3-19,22-25H2,1-2H3/t26?,27?,28-,29?,31-,33-,34+,35+,36-/m1/s1[H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@@H](C[C@@]1(O)OC(=O)C=C21)OC)[C@@](O)(COC(C)CCCCCCCCCCCCCC=O)C4-3.334060605529527411.185828327862264Green arabica coffeeShow Entry
Caffarolide E Not AvailablePHUB0020502075602.418254208C36H58O7TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableRDRCNMSYNMOQSU-AEEXCMIYSA-N16-{[(1S,4S,9R,11R,12S,17R)-9,11,17-trihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}heptadecanal602.8535.84e-04 g/l6.18-6.01InChI=1S/C36H58O7/c1-26(15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-37)42-25-35(40)24-34-19-18-28-30-21-32(39)43-36(30,41)23-31(38)33(28)29(34)17-16-27(35)22-34/h20-21,26-29,31,33,38,40-41H,2-19,22-25H2,1H3/t26?,27?,28-,29?,31-,33-,34+,35+,36-/m1/s1[H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@H](O)C[C@@]1(O)OC(=O)C=C21)[C@@](O)(COC(C)CCCCCCCCCCCCCCC=O)C4-2.915353105295065611.186178276478044Green arabica coffeeShow Entry
Caffarolide F Not AvailablePHUB0020512076594.392039459C37H54O6TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableMHYIYOMRMZPBFV-YVNQMPKCSA-N(10Z,13E)-18-{[(1S,11S,17R)-11,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,9-dien-17-yl]methoxy}octadeca-10,13-dienal594.8336.01e-04 g/l7.28-6.00InChI=1S/C37H54O6/c38-21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22-42-27-37(41)26-36-20-19-29-30-23-34(40)43-33(30)24-32(39)35(29)31(36)18-17-28(37)25-36/h2,4,8,10,21,23-24,28-29,31-32,35,39,41H,1,3,5-7,9,11-20,22,25-27H2/b4-2-,10-8+/t28?,29?,31?,32-,35?,36+,37+/m1/s1O[C@@H]1C=C2OC(=O)C=C2C2CC[C@@]34CC(CCC3C12)[C@@](O)(COCCCC\C=C\C\C=C/CCCCCCCCC=O)C4-3.05261038540770213.687875111276721Green arabica coffeeShow Entry
Caffarolide G Not AvailablePHUB0020522077608.407689523C38H56O6TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableVSDITDSJXKJBKO-KBBBHREUSA-N(10Z,13E)-18-{[(1S,4S,11S,12S,17R)-11,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,9-dien-17-yl]methoxy}nonadeca-10,13-dienal608.865.00e-04 g/l7.50-6.09InChI=1S/C38H56O6/c1-28(17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22-39)43-27-38(42)26-37-21-20-30-31-23-35(41)44-34(31)24-33(40)36(30)32(37)19-18-29(38)25-37/h3,5,9,11,22-24,28-30,32-33,36,40,42H,2,4,6-8,10,12-21,25-27H2,1H3/b5-3-,11-9+/t28?,29?,30-,32?,33-,36-,37+,38+/m1/s1[H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@H](O)C=C1OC(=O)C=C21)[C@@](O)(COC(C)CCC\C=C\C\C=C/CCCCCCCCC=O)C4-3.052610385407706213.687303030465715Green arabica coffeeShow Entry
Caffarolide H Not AvailablePHUB0020532078580.376389394C36H52O6TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableSHMMQCCBOUQFCJ-ARZQGUFSSA-N(9E,12Z)-11-{[(1S,4S,11S,12S,17R)-11,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,9-dien-17-yl]methoxy}heptadeca-9,12-dienal580.8061.04e-03 g/l6.94-5.75InChI=1S/C36H52O6/c1-2-3-4-11-14-27(15-12-9-7-5-6-8-10-13-20-37)41-25-36(40)24-35-19-18-28-29-21-33(39)42-32(29)22-31(38)34(28)30(35)17-16-26(36)23-35/h11-12,14-15,20-22,26-28,30-31,34,38,40H,2-10,13,16-19,23-25H2,1H3/b14-11-,15-12+/t26?,27?,28-,30?,31-,34-,35+,36+/m1/s1[H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@H](O)C=C1OC(=O)C=C21)[C@@](O)(COC(\C=C/CCCC)\C=C\CCCCCCCC=O)C4-3.05261038540771513.685960745277374Green arabica coffeeShow Entry
Mascaroside III Not AvailablePHUB0020542079684.278191477C36H44O13TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableZLDOZMNYMGWHLY-AFIFYKMBSA-Nmethyl (2E)-3-{3-[(6-{[(1S,4S,12R,13R,14S,16S,17R)-14,17-dihydroxy-12-methyl-10-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4-hydroxyphenyl}prop-2-enoate684.7351.93e-01 g/l1.83-3.55InChI=1S/C36H44O13/c1-34-14-24(39)31-20(8-10-46-31)21(34)7-9-35-13-19(12-23(38)32(34)35)36(44,16-35)17-48-33-30(43)29(42)28(41)26(49-33)15-47-25-11-18(3-5-22(25)37)4-6-27(40)45-2/h3-6,8,10-11,19,21,23,26,28-30,32-33,37-38,41-44H,7,9,12-17H2,1-2H3/b6-4+/t19-,21-,23+,26?,28?,29?,30?,32+,33?,34-,35+,36+/m1/s1[H]OC1=C(OCC2OC(OC[C@@]3(O)C[C@]45C[C@H]3C[C@H](O)[C@@]4([H])[C@]3(C)CC(=O)C4=C(C=CO4)[C@@]3([H])CC5)C(O)C(O)C2O)C=C(\C=C\C(=O)OC([H])([H])[H])C=C1-2.8424038789446719.84135667145664Roasted arabica coffeeShow Entry
Mascaroside IV Not AvailablePHUB0020552080714.288756161C37H46O14TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableIUKGLEWESBGLBL-XCJKRFKGSA-Nmethyl (2E)-3-{4-[(6-{[(1S,4S,12R,13S,14S,16S,17R)-14,17-dihydroxy-10-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dimethoxyphenyl}prop-2-enoate714.7611.92e-01 g/l1.30-3.57InChI=1S/C37H46O14/c1-45-25-10-18(4-5-28(40)47-3)11-26(46-2)34(25)49-15-27-30(41)31(42)32(43)35(51-27)50-17-37(44)16-36-8-6-20-21-7-9-48-33(21)24(39)13-22(20)29(36)23(38)12-19(37)14-36/h4-5,7,9-11,19-20,22-23,27,29-32,35,38,41-44H,6,8,12-17H2,1-3H3/b5-4+/t19-,20-,22-,23+,27?,29-,30?,31?,32?,35?,36+,37+/m1/s1[H]C([H])([H])OC(=O)\C=C\C1=CC(OC)=C(OCC2OC(OC[C@@]3(O)C[C@]45C[C@H]3C[C@H](O)[C@@]4([H])[C@]3([H])CC(=O)C4=C(C=CO4)[C@@]3([H])CC5)C(O)C(O)C2O)C(OC)=C1-2.83877228244059612.199496512553864Green arabica coffeeShow Entry
Mascaroside V Not AvailablePHUB0020562081386.209324066C23H30O5TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePBWMBXWDLWAMRM-VVXAZOIHSA-N(1'S,4'S,12'R,13'R,14'S,16'R)-14'-hydroxy-5,5,12'-trimethyl-8'-oxaspiro[1,4-dioxolane-2,17'-pentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadecane]-5'(9'),6'-dien-10'-one386.4883.04e-02 g/l2.36-4.10InChI=1S/C23H30O5/c1-20(2)27-12-23(28-20)11-22-6-4-15-14-5-7-26-18(14)17(25)10-21(15,3)19(22)16(24)8-13(23)9-22/h5,7,13,15-16,19,24H,4,6,8-12H2,1-3H3/t13-,15+,16-,19-,21+,22-,23?/m0/s1[H][C@]12CC[C@@]34C[C@H](C[C@H](O)[C@@]3([H])[C@]1(C)CC(=O)C1=C2C=CO1)C1(COC(C)(C)O1)C4-2.84241092124025514.85731131515934Green arabica coffeeShow Entry
20-nor-cofaryloside I Not AvailablePHUB0020572082334.214409446C20H30O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableXCVYSZKHDFAIHD-NGTVOIFHSA-N(1S,2R,6R,8S,11R,12R)-6-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-15-oxapentacyclo[11.2.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-14-one334.4565.89e-02 g/l1.78-3.75InChI=1S/C20H30O4/c1-12-14-4-8-20(24-16(14)22)15(12)5-7-18-9-13(3-6-17(18,20)2)19(23,10-18)11-21/h12-15,21,23H,3-11H2,1-2H3/t12-,13?,14?,15+,17+,18-,19-,20-/m0/s1[H][C@]12CC[C@@]34CC(CC[C@@]3(C)[C@]11CCC([C@@H]2C)C(=O)O1)[C@@](O)(CO)C4-3.07575779773257813.684916191881502Green arabica coffeeShow Entry
20-nor-cofaryloside II Not AvailablePHUB0020582083392.256274259C23H36O5TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableXAZNQMJCWUFFAV-HHWNAZJKSA-N(1'S,2R,4'S,5'S,9'R,10'S,13'R)-9'-hydroxy-5,5,5',10'-tetramethylspiro[1,4-dioxolane-2,14'-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane]-5'-carboxylic acid392.5365.23e-03 g/l3.42-4.88InChI=1S/C23H36O5/c1-18(2)27-14-22(28-18)13-21-11-7-16-19(3,17(24)25)8-5-9-23(16,26)20(21,4)10-6-15(22)12-21/h15-16,26H,5-14H2,1-4H3,(H,24,25)/t15-,16+,19+,20+,21+,22+,23-/m1/s1[H][C@@]12CC[C@@]34C[C@@H](CC[C@]3(C)[C@@]1(O)CCC[C@]2(C)C(O)=O)[C@@]1(COC(C)(C)O1)C4-3.17560612385227664.363315655025397Green arabica coffeeShow Entry
Paniculoside VI Not AvailablePHUB0020592084642.304012301C35H46O11TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableXQHWFSQHOPUSQQ-JKXMCDIQSA-N(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (1S,5R,9S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate642.7425.43e-02 g/l2.53-4.07InChI=1S/C35H46O11/c1-32-13-3-14-33(2,24(32)12-15-34-16-21(7-10-25(32)34)35(43,18-34)19-37)31(42)46-30-29(28(41)27(40)23(17-36)44-30)45-26(39)11-6-20-4-8-22(38)9-5-20/h4-6,8-9,11-12,21,23,25,27-30,36-38,40-41,43H,3,7,10,13-19H2,1-2H3/b11-6+/t21?,23-,25?,27-,28+,29-,30+,32-,33-,34+,35+/m1/s1C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)C1=CC[C@@]13CC(CCC21)[C@@](O)(CO)C3-2.98109432913886079.398325774779707Roasted arabica coffeeShow Entry
Cofaryloside I Not AvailablePHUB0020602085632.283276857C33H44O12TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePHXOQJTVMPSDAD-RWXRVYDKSA-N(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl (1S,5R,9R,10S,14R)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate632.7033.04e-01 g/l1.21-3.32InChI=1S/C33H44O12/c1-29(10-3-11-30(2)22(29)9-12-31-14-19(8-13-33(30,31)42)32(41,16-31)17-35)28(40)45-27-25(24(38)23(37)21(15-34)43-27)44-26(39)18-4-6-20(36)7-5-18/h4-7,9,19,21,23-25,27,34-38,41-42H,3,8,10-17H2,1-2H3/t19?,21-,23-,24+,25-,27+,29-,30-,31+,32+,33-/m1/s1C[C@]1(CCC[C@]2(C)C1=CC[C@@]13CC(CC[C@@]21O)[C@@](O)(CO)C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C1=CC=C(O)C=C1-2.98109432915029348.490313918655062Roasted arabica coffeeShow Entry
Villanovane I Not AvailablePHUB0020612086496.267232868C26H40O9TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableJASMPJFUPMIAFM-PWNYSOLVSA-N(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2R,6R,12R)-12-hydroxy-12-(hydroxymethyl)-2,6-dimethyltetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadec-9-ene-6-carboxylate496.5978.50e-01 g/l0.37-2.77InChI=1S/C26H40O9/c1-23(22(32)35-21-20(31)19(30)18(29)16(12-27)34-21)7-3-8-24(2)17(23)5-4-14-11-26(33,13-28)15-6-9-25(14,24)10-15/h4,15-21,27-31,33H,3,5-13H2,1-2H3/t15?,16-,17?,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1C[C@]1(CCC[C@]2(C)C1CC=C1C[C@](O)(CO)C3CC[C@@]21C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-2.981093680169472312.180609667462544Roasted arabica coffeeShow Entry
Mozambioside Not AvailablePHUB0020622087508.230847359C26H36O10TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableFNIBRRHOZLASGI-UHFFFAOYSA-N70717-95-217-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-10-one508.5642.39e+00 g/l-0.77-2.33InChI=1S/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3-2.98108354279887512.196036400181647Roasted arabica coffeeShow Entry
Bengalensol Not AvailablePHUB0020632088330.183109317C20H26O4TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableYANUZUAPWHSRRX-YMKPUJIPSA-N(1S,12R,16R)-16-(hydroxymethyl)-12-methyl-8,15-dioxahexacyclo[14.2.1.1^{14,17}.0^{1,13}.0^{4,12}.0^{5,9}]icos-5(9)-en-10-one330.4245.64e-02 g/l1.30-3.77InChI=1S/C20H26O4/c1-18-8-14(22)16-12(3-5-23-16)13(18)2-4-19-7-11-6-15(17(18)19)24-20(11,9-19)10-21/h11,13,15,17,21H,2-10H2,1H3/t11?,13?,15?,17?,18-,19+,20+/m1/s1C[C@@]12CC(=O)C3=C(CCO3)C1CC[C@]13CC4CC(O[C@]4(CO)C1)C23-3.08019256713161414.356669942543178CoffeeShow Entry
Steviolbioside Not AvailablePHUB0020642089642.32514167C32H50O13TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot Available(-)-SteviolbiosideOMHUCGDTACNQEX-YXHQYMSVSA-N41093-60-1(1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid642.7391.37e+00 g/l-0.05-2.67InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18?,19?,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O-2.9810835766873624.590477835538766Stevia (Stevia rebaudiana)Show Entry
Dulcoside A Not AvailablePHUB0020652090788.383050472C38H60O17TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableCANAPGLEBDTCAF-NDPBZPQMSA-N(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate788.8812.28e+00 g/l-1.20-2.54InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20?,21?,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@]23C[C@]4(CC2=C)CCC2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C4CC3)[C@H](O)[C@H](O)[C@H]1O-3.612182629439580711.846118362935682Stevia (Stevia rebaudiana)Show Entry
Rebaudioside A Not AvailablePHUB0020662091966.430788514C44H70O23TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableRebaudiana a; Stevioside A3; TruviaHELXLJCILKEWJH-UXNRVLLZSA-N(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate967.0211.44e+01 g/l-1.45-1.83InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22?,23?,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-3.64839775153503411.750304583017469Stevia (Stevia rebaudiana)Steviol glucuronide / SteviolShow Entry
Rebaudioside B Not AvailablePHUB0020672092804.377965092C38H60O18TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableStevioside A4DRSKVOAJKLUMCL-DPTONFDPSA-N58543-17-2(1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid804.886.28e+00 g/l-1.06-2.11InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20?,21?,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O-3.648377575281784.59047782699569Stevia (Stevia rebaudiana)Show Entry
Rebaudioside C Not AvailablePHUB0020682093950.435873894C44H70O22TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableQSRAJVGDWKFOGU-DADQEYCJSA-N63550-99-2(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate951.0221.10e+01 g/l-1.14-1.94InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19+,20+,21+,22?,23?,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@]34C[C@]5(CC3=C)CCC3[C@@](C)(CCC[C@@]3(C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C5CC4)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O-3.64839775153503411.75066207027187Stevia (Stevia rebaudiana)Show Entry
Rebaudioside D Not AvailablePHUB00206920941128.483611936C50H80O28TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot Available(-)-Rebaudioside D; Reb D; Reb-D; Rebaudioside D, (-)-; Rebaudioside-DRPYRMTHVSUWHSV-UHFFFAOYSA-N63279-13-04,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate1129.1622.30e+01 g/l-1.89-1.69InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O-3.655543019891522411.750581418900856Stevia (Stevia rebaudiana)Show Entry
Rebaudioside E Not AvailablePHUB0020702095966.430788514C44H70O23TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot Available(-)-Rebaudioside ERLLCWNUIHGPAJY-SUSMWBCFSA-N63279-14-1(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate967.0211.29e+01 g/l-1.43-1.87InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22?,23?,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-3.64867493161543911.841370168477598Stevia (Stevia rebaudiana)Show Entry
Rebaudioside F Not AvailablePHUB0020712096936.42022383C43H68O22TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableHYLAUKAHEAUVFE-RDHUZAIOSA-N(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate936.9951.20e+01 g/l-1.44-1.89InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22?,23?,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-3.64839775153503411.751420903491688Stevia (Stevia rebaudiana)Show Entry
Akhdardiol Not AvailablePHUB0020742099306.255880335C20H34O2TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableRIQATFSOVFFVRX-LPLOCXIKSA-N(1S,4aS,7S,8aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-tetradecahydrophenanthren-8a-ol306.491.46e-03 g/l3.75-5.32InChI=1S/C20H34O2/c1-5-17(2)11-7-16-19(4)10-6-9-18(3,14-21)15(19)8-12-20(16,22)13-17/h5,15-16,21-22H,1,6-14H2,2-4H3/t15?,16?,17-,18+,19-,20+/m0/s1C[C@@]1(CCC2[C@@]3(C)CCC[C@](C)(CO)C3CC[C@@]2(O)C1)C=C0.0716375717230994818.592349172626022Common oreganoShow Entry
Akhdarenol Not AvailablePHUB0020752100288.24531565C20H32OTerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePimara-7,15-dien-18-olDUEINKIQNGZKPL-GNWGEKMJSA-N[(1S,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol288.4757.13e-04 g/l5.14-5.61InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16?,17?,18-,19+,20+/m0/s1C[C@@]1(CCC2C(C1)=CCC1[C@@](C)(CO)CCC[C@]21C)C=C-1.201379559257485918.652081483179046Common oreganoShow Entry
Akhdartriol Not AvailablePHUB0020762101322.250794955C20H34O3TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailablePimar-15-ene-8,11,18-triolXZOKOJUOYUVAJC-BZCCYEEASA-N(2S,4R,4bS,8S,10aR)-2-ethenyl-8-(hydroxymethyl)-2,4b,8-trimethyl-tetradecahydrophenanthrene-4,10a-diol322.4899.05e-02 g/l2.54-3.55InChI=1S/C20H34O3/c1-5-17(2)11-14(22)16-19(4)9-6-8-18(3,13-21)15(19)7-10-20(16,23)12-17/h5,14-16,21-23H,1,6-13H2,2-4H3/t14-,15?,16?,17+,18-,19+,20-/m1/s1C[C@@]1(C[C@@H](O)C2[C@@]3(C)CCC[C@](C)(CO)C3CC[C@@]2(O)C1)C=C-1.22750666553983314.277162692769446Common oreganoShow Entry
Amyrin-(beta) Not AvailablePHUB0020772102426.38616623C30H50OTerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot Available(3β)-olean-12-en-3-ol; 3β-hydroxyolean-12-ene; amyrin; beta-Amyrenol; beta-AmyrinJFSHUTJDVKUMTJ-QHPUVITPSA-N559-70-6(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol426.7297.15e-05 g/l7.53-6.78InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C-0.835121878271612819.489433291560097Common oreganoShow Entry
Thymoquinone Not AvailablePHUB0020862111164.083729626C10H12O2Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Availablep-mentha-3,6-diene-2,5-dioneKEQHJBNSCLWCAE-UHFFFAOYSA-N490-91-5164.204InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3CC(C)C1=CC(=O)C(C)=CC1=OBlack cuminShow Entry
Menaquinone-7 Not AvailablePHUB0020882113648.490631301C46H64O2TerpenoidsMiscellaneous terpenoidsNot AvailableNot AvailableNot AvailableNot AvailableVitamin K2RAKQPZMEYJZGPI-UHFFFAOYSA-N2124-57-42-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)-3-methyl-1,4-dihydronaphthalene-1,4-dione649.0162.29e-04 g/l9.58-6.45InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O-7.224343414413889Common buckwheat / Natto / SauerkrautShow Entry
2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone Not AvailablePHUB0020902115298.12050906C18H18O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableBCNIZSHMXASUGF-UHFFFAOYSA-N34185-71-2298.338InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)CC(CCC(O)=O)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=OPhylloquinoneShow Entry
2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone Not AvailablePHUB0020912116272.104858995C16H16O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableALLYVKRLOHDVKI-UHFFFAOYSA-N2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid272.36.76e-02 g/l2.38-3.61InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)CC(CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O)C(O)=O-7.2152708969189873.9053555081283307PhylloquinoneShow Entry
Steviol glucuronide Not AvailablePHUB0020922117494.251582804C26H38O9Not AvailableNot AvailableNot AvailableTerpenoid metabolitesDiterpenoid metabolitesNot AvailableUWKMRMSZJBDGGY-BWTHVTCGSA-N3,4,5-trihydroxy-6-[(4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbonyloxy]oxane-2-carboxylic acid494.5815.75e-01 g/l1.35-2.93InChI=1S/C26H38O9/c1-13-11-25-9-5-14-23(2,15(25)6-10-26(13,33)12-25)7-4-8-24(14,3)22(32)35-21-18(29)16(27)17(28)19(34-21)20(30)31/h14-19,21,27-29,33H,1,4-12H2,2-3H3,(H,30,31)/t14-,15-,16?,17?,18?,19?,21?,23+,24+,25?,26-/m0/s1C[C@@]12CCC[C@](C)([C@H]1CCC13CC(=C)[C@@](O)(C1)CC[C@@H]23)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O-0.92392471760920893.3583730279871107Stevioside / Rebaudioside AShow Entry
3 β-monoglucuronyl-18-β-glycyrrhetinic acid Not AvailablePHUB0020932118646.371697939C36H54O10Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot Available3-MGA; 3beta-D-(monoglucuronyl)-18beta-glycyrrhetinic acid; glycyrrhetic acid 3-O-beta-D-monoglucuronide; glycyrrhetic acid-3-O-glucuronide; glycyrrhetyl 3-monoglucuronideHLDYLAJAWSKPFZ-UHFFFAOYSA-N34096-83-86-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid646.8181.06e-02 g/l3.97-4.78InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)C(O)=O-3.6864994956987643.5367642642030934GlycyrrhizinShow Entry
Ginsenoside C Not AvailablePHUB0020942119622.444468956C36H62O8Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot AvailableCompound K; Ginsenoside K; IH901FVIZARNDLVOMSU-IRFFNABBSA-N39262-14-1(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol622.8841.49e-02 g/l3.73-4.62InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@]([H])(O)C[C@]1([H])[C@@]3(C)CC[C@]([H])(O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-0.834877894784896712.209293436965016Ginsenoside Rb2 / GinsenosidesShow Entry
Ginsenoside Rd Not AvailablePHUB0020952120946.5501158C48H82O18Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot Available(20S)-ginsenoside Rd; Gypenoside VIIIRLDVZILFNVRJTL-IWFVLDDISA-N52705-93-8(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol947.1663.90e-01 g/l0.73-3.39InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-3.64837759575365211.847210111164959Ginsenoside Rb2 / Ginsenoside Rc / GinsenosidesShow Entry
Ginsenoside F2 Not AvailablePHUB0020962121784.497292378C42H72O13Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot Available(20S)-ginsenoside F2SWIROVJVGRGSPO-JBVRGBGGSA-N62025-49-4(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol785.0258.82e-02 g/l2.24-3.95InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O-2.981083544041777811.909325785602055Ginsenoside Rb2 / GinsenosidesShow Entry
Ginsenoside Rb2 Not AvailablePHUB00209721221078.592374538C53H90O22TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot Available(20S)-ginsenoside Rb2NODILNFGTFIURN-GZPRDHCNSA-N11021-13-9(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol1079.2817.84e-01 g/l-0.02-3.14InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O-3.64867437194883111.752724815252483GinsengGinsenoside Rd / Ginsenoside F2 / Ginsenoside C / ProtopanaxadiolShow Entry
Ginsenoside Rc Not AvailablePHUB00209821231078.592374538C53H90O22TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailablePanaxoside RCJDCPEKQWFDWQLI-LUQKBWBOSA-N11021-14-0(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-1-(2-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol1079.2817.80e-01 g/l-0.17-3.14InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O-3.64867437194883111.751525969235242GinsengGinsenoside RdShow Entry
Ginsenoside Rb1 Not AvailablePHUB00209921241108.602939222C54H92O23TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableGZYPWOGIYAIIPV-JBDTYSNRSA-N(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol1109.3071.07e+00 g/l-0.24-3.02InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O-3.64867437194883111.751605954439547GinsengGinsenoside Rg3 / Ginsenoside Rh2 / ProtopanaxadiolShow Entry
Ginsenoside Rg3 Not AvailablePHUB0021002125784.497292378C42H72O13Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot Available(20S)-ginsenoside Rg3; (20S)-propanaxadiol; 20S-propanaxadiol; ginsenoside Rg3RWXIFXNRCLMQCD-JBVRGBGGSA-N14197-60-5(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol785.0259.90e-02 g/l2.27-3.90InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C-2.901100835713150712.088937100618224Ginsenoside Rb1 / GinsenosidesShow Entry
Protopanaxadiol   Not AvailablePHUB0021012126460.391645534C30H52O3TerpenoidsTriterpenoidsSaponinsTerpenoid metabolitesTriterpenoid metabolitesSaponins (parent, host and microbial metabolites)PYXFVCFISTUSOO-BKYULYPYSA-N(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-7,11-diol460.7433.49e-03 g/l5.36-5.12InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30?/m0/s1[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(O)CCC=C(C)C-0.83512183643134314.53039578199013GinsengShow Entry
Ginsenoside Rh2 Not AvailablePHUB0021022127622.444468956C36H62O8Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesNot Available(20S)-ginsenoside Rh2CKUVNOCSBYYHIS-IRFFNABBSA-N78214-33-2(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol622.8841.22e-02 g/l3.77-4.71InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(O)CCC=C(C)C-2.838898451671554712.208474411414986Ginsenoside Rb1Show Entry
11β,13-dihydrolactucin Not AvailablePHUB0021032128278.11542368C15H18O5TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot Available11,13-dihydrolactucinZHZZKRDEPZMPLJ-WLVQVHLUSA-N(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione278.3043.89e+00 g/l-0.19-1.86InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO)[C@]21[H]-2.760558823689401614.547117109329545ChicoryDihydrolactucin-sulfate / 11β,13-dihydrolactucin / Hexahydrolactucin glucuronide / Hexahydrolactucin / Hexahydrolactucin sulfate / Tetrahydrolactucin-glucuronide / Tetrahydrolactucin sulfate / Tetrahydrolactucin / Dihydrolactucin-glucuronideShow Entry
1,3-dimethyluric acid 1,3-dimethyluricacidPHUB0021072165196.059640134C7H8N4O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)OxytheophyllineOTSBKHHWSQYEHK-UHFFFAOYSA-N944-73-01,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione196.1668.69e+00 g/l-0.74-1.35InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O-5.9228884931652947.742717171687908Caffeine / TheophyllineShow Entry
Naringenin-4´,7-diglucuronide Not AvailablePHUB0021092167624.132649442C27H28O17Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)CZHIYNFDJFACBG-CPSCBBHWSA-N624.504InChI=1S/C27H28O16/c28-11-5-10(40-27-21(35)17(31)20(34)24(43-27)26(38)39)6-14-15(11)12(29)7-13(41-14)8-1-3-9(4-2-8)22-18(32)16(30)19(33)23(42-22)25(36)37/h1-6,13,16-24,27-28,30-35H,7H2,(H,36,37)(H,38,39)/t13-,16?,17?,18?,19?,20?,21?,22?,23?,24?,27?/m0/s1OC1C(O)C(OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C3O)OC(C1O)C(O)=OOrange flavanonesShow Entry
Naringenin-5,7-diglucuronide Not AvailablePHUB0021102168624.132649442C27H28O17Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)DIYPMOKNXMETOU-VAHUSHOJSA-N6-{[(2S)-7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid624.5044.74e+00 g/l-0.03-2.12InChI=1S/C27H28O17/c28-9-3-1-8(2-4-9)12-7-11(29)15-13(41-12)5-10(40-26-20(34)16(30)18(32)22(43-26)24(36)37)6-14(15)42-27-21(35)17(31)19(33)23(44-27)25(38)39/h1-6,12,16-23,26-28,30-35H,7H2,(H,36,37)(H,38,39)/t12-,16?,17?,18?,19?,20?,21?,22?,23?,26?,27?/m0/s1OC1C(O)C(OC2=CC3=C(C(=O)C[C@H](O3)C3=CC=C(O)C=C3)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)OC(C1O)C(O)=O-3.73199865440827462.3905960139208093Orange flavanonesShow Entry
Naringenin-4',5-diglucuronide Not AvailablePHUB0021112169608.137734822C27H28O16Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)ORKRYRQSJHKQJM-QDKVKDNSSA-N6-{4-[(2S)-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid608.5051.86e+00 g/l-0.08-2.52InChI=1S/C27H28O16/c28-11-8-14(9-4-6-10(7-5-9)39-26-20(33)16(29)18(31)22(42-26)24(35)36)40-12-2-1-3-13(15(11)12)41-27-21(34)17(30)19(32)23(43-27)25(37)38/h1-7,14,16-23,26-27,29-34H,8H2,(H,35,36)(H,37,38)/t14-,16?,17?,18?,19?,20?,21?,22?,23?,26?,27?/m0/s1OC1C(O)C(OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=CC=C3OC2OC(C(O)C(O)C2O)C(O)=O)OC(C1O)C(O)=O-3.73199864967371872.738901456360863Orange flavanonesShow Entry
Hesperetin-5-glucuronide Not AvailablePHUB0021132171478.111126148C22H22O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)CBVJYALZVWCCEC-HXGZNJKZSA-N3,4,5-trihydroxy-6-{[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid478.4061.99e+00 g/l0.74-2.38InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13-,17?,18?,19?,20?,22?/m0/s1COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O-3.6868270605768422.7692601776497052Orange flavanonesShow Entry
Hesperetin-glucuronyl-sulfate Not AvailablePHUB0021142172557.0595C22H22O15SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)557.0595Show Entry
Eriodictyol-glucuronyl-sulfate Not AvailablePHUB0021152173543.0439C21H19O15SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)543.0439Orange flavanonesShow Entry
Methoxyphenylacetic acid-O-glucuronide Not AvailablePHUB0021162174357.0816C15H17O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids356.0816Orange flavanonesShow Entry
Hesperetin-diglucuronide Hesperetin-diglucuronidePHUB0021172175654.143214126C28H30O18Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)-1.0Orange flavanonesShow Entry
Naringenin-glucuronide Naringenin-glucuronidePHUB0021182176448.100561482C21H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)Orange flavanones / NaringeninShow Entry
Hesperetin-3´,5-diglucuronide Not AvailablePHUB0021192177638.148299506C28H30O17Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)YYGJMAZBWYEMIC-IKBMIOPTSA-N638.5312.71e+00 g/l-0.01-2.37InChI=1S/C28H30O17/c1-8-2-3-9(4-12(8)42-27-21(35)17(31)19(33)23(44-27)25(37)38)13-7-11(30)16-14(41-13)5-10(29)6-15(16)43-28-22(36)18(32)20(34)24(45-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)/t13?,17-,18-,19-,20-,21+,22+,23-,24-,27?,28?/m0/s1CC1=CC=C(C=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1CC(=O)C2=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O)C=C2O1Orange flavanonesShow Entry
6-Hydroxydaidzein 6,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-onePHUB0021202178270.052823422C15H10O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)GYLUFQJZYAJQDI-UHFFFAOYSA-N17817-31-16,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one270.241.14e-01 g/l3.08-3.37InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18HOC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O-5.3221255730616596.582051557346977Daidzein / DaidzinShow Entry
8-Hydroxydaidzein 7,8-dihydroxy-3-(4-hydroxyphenyl)chromen-4-onePHUB0021212179270.052823422C15H10O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)BMZFZTMWBCFKSS-UHFFFAOYSA-N75187-63-27,8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one270.241.29e-01 g/l3.09-3.32InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19HOC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O-5.3904187605547916.7007541937492885Daidzein / DaidzinShow Entry
3'-Hydroxydaidzein 3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-onePHUB0021222180270.052823422C15H10O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)DDKGKOOLFLYZDL-UHFFFAOYSA-N3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one270.241.06e-01 g/l3.05-3.41InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18HOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1-5.336202441102056.4751111499991385Daidzein / DaidzinShow Entry
Genistein 4',7-diglucuronide (2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidPHUB0021252183622.116999377C27H26O17Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)DFJSPRNCKDBZIJ-MWBUVXCNSA-N622.4881.83e+00 g/l0.20-2.53InChI=1S/C27H26O17/c28-12-5-10(42-27-21(35)17(31)19(33)23(44-27)25(38)39)6-13-14(12)15(29)11(7-40-13)8-1-3-9(4-2-8)41-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=C(C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)C2=O)O[C@@H]([C@H]1O)C(O)=OGenistin / GenisteinShow Entry
Genistein-7-O-glucuronide-4'-sulfate (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acidPHUB0021262184525.034449981C21H17O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)KYWPDPYIBFQJOX-ZFORQUDYSA-M(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate525.413.15e+00 g/l0.41-2.24InChI=1S/C21H18O14S/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/p-1/t16-,17-,18+,19-,21+/m0/s1[H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.686826778068561-2.4968952797733346Genistin / GenisteinShow Entry
Genistein 4'-O-glucuronide (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidPHUB0021272185446.0849114C21H18O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)NHEBJNCJBWUPCK-ZFORQUDYSA-N(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid446.3641.05e+00 g/l0.99-2.63InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=C(C(O)=CC(O)=C3)C2=O)O[C@@H]([C@H]1O)C(O)=O-3.6868267613833373.1858610011957627Genistin / GenisteinShow Entry
Genistein 7-O-sulfate [5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl] hydrogen sulfatePHUB0021282186350.009638456C15H10O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)DKEIWIJUHWVGRC-UHFFFAOYSA-N[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid350.32.35e-01 g/l0.86-3.17InChI=1S/C15H10O8S/c16-9-3-1-8(2-4-9)11-7-22-13-6-10(23-24(19,20)21)5-12(17)14(13)15(11)18/h1-7,16-17H,(H,19,20,21)OC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O-5.3496237239795175-2.6099024743448487Genistin / GenisteinShow Entry
Genistein 4'-O-sulfate [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] hydrogen sulfatePHUB0021292187350.009638456C15H10O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)KIWWRRLFZKBEAL-UHFFFAOYSA-N[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid350.32.37e-01 g/l0.79-3.17InChI=1S/C15H10O8S/c16-9-5-12(17)14-13(6-9)22-7-11(15(14)18)8-1-3-10(4-2-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)OC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(OS(O)(=O)=O)C=C1-5.346569681969931-2.495074982679752Genistin / GenisteinShow Entry
Daidzein-4',7-diglucuronide (2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidPHUB0021302188606.122084757C27H26O16Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)NSJKNMPSMHSBQD-MWBUVXCNSA-N606.4891.07e+00 g/l0.21-2.75InChI=1S/C27H26O16/c28-15-12-6-5-11(41-27-21(34)17(30)19(32)23(43-27)25(37)38)7-14(12)39-8-13(15)9-1-3-10(4-2-9)40-26-20(33)16(29)18(31)22(42-26)24(35)36/h1-8,16-23,26-27,29-34H,(H,35,36)(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])ODaidzeinShow Entry
Daidzein-7-glucuronide-4'-sulfate (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acidPHUB0021312189510.046811814C21H18O13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)GFHHFNZYJNKWPT-ZFORQUDYSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid510.422.65e+00 g/l0.63-2.29InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1[H][C@@]1(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(OS(O)(=O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.686826769727992-2.424108729952533DaidzeinShow Entry
Daidzein 4'-O-sulfate [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] hydrogen sulfatePHUB0021322190334.014723836C15H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)CQRHJEVIKOKQMO-UHFFFAOYSA-N[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid334.31.87e-01 g/l0.63-3.25InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1-5.336944574786274-2.4228834960275414DaidzeinShow Entry
5-nonadecylresorcinol sulfate Not AvailablePHUB0021342192Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-NonadecylresorcinolShow Entry
5-Heneicosylresorcinol glucuronide Not AvailablePHUB0021352193Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-Heneicosylresorcinol / 5-HeneicosenylresorcinolShow Entry
5-n-(16-Heneicosenyl)-resorcinol glucuronide Not AvailablePHUB0021362194Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-(16-Heneicosenyl)-1,3-benzenediol glucuronide; Alkenylresorcinol 21:1-Gln; Heneicosenyl-benzenediol glucuronide5-HeneicosenylresorcinolShow Entry
5-heneicosenylresorcinol sulfate Not AvailablePHUB0021372195Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-HeneicosenylresorcinolShow Entry
3'-Methoxyphenylacetic acid 3'-Methoxyphenylacetic acidPHUB0021382196166.062994182C9H10O3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids3-methoxyphenylacetic acid; 3-methoxyphenylethanoic acidLEGPZHPSIPPYIO-UHFFFAOYSA-N1798-09-02-(3-methoxyphenyl)acetic acid166.1761.67e+00 g/l1.71-2.00InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)COC1=CC=CC(CC(O)=O)=C1-4.8261635082846214.11643275400136Show Entry
3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid Not AvailablePHUB0021402198196.073558866C10H12O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(3 '-Hydroxy-4'-methoxyphenyl)propionic acidZVIJTQFTLXXGJA-UHFFFAOYSA-N3-(3-hydroxy-4-methoxyphenyl)propanoic acid196.2021.33e+00 g/l1.04-2.17InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)COC1=C(O)C=C(CCC(O)=O)C=C1-4.8908696960499963.952397858159392Orange flavanonesShow Entry
Hesperetin-7-sulfate Not AvailablePHUB0021412199382.035853205C16H14O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)Hesperetin 7-O-sulfate; Hesperetin-7-O-sulfateSKHOIXCPISQFMS-UHFFFAOYSA-N382.34InChI=1S/C16H14O9S/c1-23-13-3-2-8(4-10(13)17)14-7-12(19)16-11(18)5-9(6-15(16)24-14)25-26(20,21)22/h2-6,14,17-18H,7H2,1H3,(H,20,21,22)COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(OS(O)(=O)=O)C=C2OOrange flavanonesShow Entry
Naringenin-5-glucuronide Not AvailablePHUB0021422200448.100561464C21H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)Naringenin 5-O-glucuronide; Naringenin-5-O-glucuronideZTQGTBHHQGGBSV-UVEPFSSFSA-N3,4,5-trihydroxy-6-{[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid448.382.00e+00 g/l0.57-2.35InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,12,16-19,21-23,25-27H,7H2,(H,28,29)/t12-,16?,17?,18?,19?,21?/m0/s1OC1C(O)C(OC2=CC(O)=CC3=C2C(=O)C[C@H](O3)C2=CC=C(O)C=C2)OC(C1O)C(O)=O-3.6868270605768422.769260548372785NaringinShow Entry
Naringenin-7- sulfate Not AvailablePHUB0021432201352.02528852C15H12O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)Naringenin 7-O-sulfate; Naringenin-7-O-sulfateLCXKYLMSILXZFG-UHFFFAOYSA-N[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid352.314.88e-01 g/l0.42-2.86InChI=1S/C15H12O8S/c16-9-3-1-8(2-4-9)13-7-12(18)15-11(17)5-10(6-14(15)22-13)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21)OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1-4.955325823130645-2.4143523282251045Orange flavanones / NaringinShow Entry
Naringenin-4'-sulfate Not AvailablePHUB0021442202352.02528852C15H12O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)Naringenin 4'-O-sulfate; Naringenin-4'-O-sulfateLQAWJBRSYCPTLK-UHFFFAOYSA-N[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid352.314.36e-01 g/l0.39-2.91InChI=1S/C15H12O8S/c16-9-5-11(17)15-12(18)7-13(22-14(15)6-9)8-1-3-10(4-2-8)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21)OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(OS(O)(=O)=O)C=C1-4.951979767859974-2.3493266753994395Orange flavanones / NaringinShow Entry
5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-methoxy 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-methoxyPHUB0021452203222.089208931C12H14O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGCIFEQYZDROELP-SECBINFHSA-N222.24InChI=1S/C12H14O4/c1-15-11-7-8(2-4-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3/t9-/m1/s1COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1O-4.8891465388561799.943931319237853Green tea Flavan-3-olsShow Entry
5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronidePHUB0021462204384.105646844C17H20O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsUVGDTVGPBRLMQY-ZGMZSDQWNA-N384.337InChI=1/C17H20O10/c18-9-3-1-7(5-8-2-4-11(19)25-8)6-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8-,12+,13+,14-,15+,17-/s2O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC=C2O)O[C@@H]([C@H]1O)C(O)=ORed Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / Almond Flavan-3-ols / (-)-Epicatechin / Apple Flavan-3-olsShow Entry
(−)-Epicatechin-7-sulfate (−)-Epicatechin-7-sulfatePHUB0021472205370.035853205C15H14O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)RTMISWLJQDWIPT-DDOUFSBJNA-N370.33InChI=1/C15H14O9S/c16-10-2-1-7(3-12(10)18)15-13(19)6-9-11(17)4-8(5-14(9)23-15)24-25(20,21)22/h1-5,13,15-19H,6H2,(H,20,21,22)/t13-,15-/s2O[C@@H]1CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1(-)-EpicatechinShow Entry
3-Methoxy-4,5-dihydroxybenzoic acid Not AvailablePHUB0021492207Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsShow Entry
(−)-Epicatechin-sulfate (−)-Epicatechin-sulfatePHUB0021502208Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-ols / Cocoa Flavan-3-olsShow Entry
(+)-Catechin-sulfate Not AvailablePHUB0021512209Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Show Entry
(+)-Catechin-glucuronide Not AvailablePHUB0021522210Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Show Entry
Methoxy-(−)-epicatechin-glucuronide Methoxy-(−)-epicatechin-glucuronidePHUB0021532211Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Black tea Flavan-3-olsShow Entry
Methoxy-(+)-catechin-sulfate Not AvailablePHUB0021542212Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Show Entry
Methoxy-(+)-catechin-glucuronide Not AvailablePHUB0021552213Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Show Entry
5-(Phenyl)-γ-valerolactone-sulfate-glucuronide 5-(Phenyl)-γ-valerolactone-sulfate-glucuronidePHUB0021562214Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGreen tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / (-)-EpicatechinShow Entry
Dihydroxyphenylacetic acid-sulfate Dihydroxyphenylacetic acid-sulfatePHUB0021572215Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids(-)-EpicatechinShow Entry
Methoxy-(epi)gallocatechin-glucuronide Methoxy-(epi)gallocatechin-glucuronidePHUB0021582216Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-olsShow Entry
5-(Phenyl)-γ-valerolactone-glucuronide 5-(Phenyl)-γ-valerolactone-glucuronidePHUB0021592217Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGreen tea Flavan-3-ols / Apple Flavan-3-ols / (-)-EpicatechinShow Entry
5-(Hydroxyphenyl)-γ-valerolactone-glucuronide 5-(Hydroxyphenyl)-γ-valerolactone-glucuronidePHUB0021602218Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGreen tea Flavan-3-ols / Black tea Flavan-3-ols / (-)-EpicatechinShow Entry
5-(Phenyl)-γ-valerolactone-3′,5′-disulfate 5-(Phenyl)-γ-valerolactone-3′,5′-disulfatePHUB0021612219367.987188934C11H12O10S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsXHSDDTKDIXAVKG-MRVPVSSYSA-N368.33InChI=1S/C11H12O10S2/c12-11-2-1-8(19-11)3-7-4-9(20-22(13,14)15)6-10(5-7)21-23(16,17)18/h4-6,8H,1-3H2,(H,13,14,15)(H,16,17,18)/t8-/m1/s1OS(=O)(=O)OC1=CC(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1-7.043298212418631-2.7432541625911764Green tea Flavan-3-ols / (-)-EpicatechinShow Entry
5-(Phenyl)-γ-valerolactone-4',5'-disulfate 5-(Phenyl)-γ-valerolactone-4',5'-disulfatePHUB0021622220367.987188934C11H12O10S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsHVCPXZLINMFQBT-MRVPVSSYSA-N368.33InChI=1S/C11H12O10S2/c12-11-4-2-8(19-11)5-7-1-3-9(20-22(13,14)15)10(6-7)21-23(16,17)18/h1,3,6,8H,2,4-5H2,(H,13,14,15)(H,16,17,18)/t8-/m1/s1OS(=O)(=O)OC1=C(OS(O)(=O)=O)C=C(C[C@H]2CCC(=O)O2)C=C1Green tea Flavan-3-ols / (-)-EpicatechinShow Entry
5-(Phenyl)-γ-valerolactone-methoxy-glucuronide 5-(Phenyl)-γ-valerolactone-methoxy-glucuronidePHUB0021632221Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsApple Flavan-3-ols / Green tea Flavan-3-ols / Cranberry Flavan-3-ols / Cocoa Flavan-3-ols / (-)-EpicatechinShow Entry
Methoxy-(epi)catechin-sulfate Methoxy-(epi)catechin-sulfatePHUB0021642222Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Black tea Flavan-3-ols / Almond Flavan-3-ols / Red Wine Flavan-3-ols / (+)-Catechin / (-)-EpicatechinShow Entry
(−)-Epigallocatechin-glucuronide (−)-Epigallocatechin-glucuronidePHUB0021652223Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-ols / Black tea Flavan-3-olsShow Entry
(−)-Epigallocatechin-sulfate (−)-Epigallocatechin-sulfatePHUB0021662224Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-olsShow Entry
Methoxy-(−)-epigallocatechin-glucuronide Methoxy-(−)-epigallocatechin-glucuronidePHUB0021672225Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-olsShow Entry
Methoxy-(−)-epigallocatechin-sulfate Methoxy-(−)-epigallocatechin-sulfatePHUB0021682226Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-ols / Black tea Flavan-3-olsShow Entry
Dihydroxybenzoic acid-glucuronide Not AvailablePHUB0021692227Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3,5-Dihydroxybenzoic acidShow Entry
Methoxy-hydroxybenzoic acid-glucuronide Not AvailablePHUB0021702228Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsShow Entry
Methoxy-hydroxybenzoic acid-sulfate Not AvailablePHUB0021712229Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsShow Entry
3-Hydroxybenzoic acid-sulfate Not AvailablePHUB0021722230Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsShow Entry
Benzoic acid-sulfate Benzoic acid-sulfatePHUB0021732231Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsGreen tea Flavan-3-olsShow Entry
3,5-Dimethoxy-hydroxybenzoic acid-4-sulfate 3,5-Dimethoxy-hydroxybenzoic acid-4-sulfatePHUB0021742232Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsGreen tea Flavan-3-olsShow Entry
Hippuric acid-sulfate Hippuric acid-sulfatePHUB0021752233Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsGreen tea Flavan-3-olsShow Entry
5-(Dihydroxyphenyl)-γ-valerolactone-glucuronide 5-(Dihydroxyphenyl)-γ-valerolactone-glucuronidePHUB0021762234Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGreen tea Flavan-3-ols / (-)-EpicatechinShow Entry
5-(Dihydroxyphenyl)-γ-valerolactone-sulfate 5-(Dihydroxyphenyl)-γ-valerolactone-sulfatePHUB0021772235Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGreen tea Flavan-3-ols / (-)-EpicatechinShow Entry
5-(Hydroxyphenyl)-γ-valerolactone-methoxy-sulfate 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-sulfatePHUB0021782236Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGreen tea Flavan-3-ols / Black tea Flavan-3-ols / (-)-EpicatechinShow Entry
5-(Hydroxyphenyl)-γ-valerolactone-sulfate 5-(Hydroxyphenyl)-γ-valerolactone-sulfatePHUB0021792237Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGreen tea Flavan-3-ols / Cocoa Flavan-3-ols / (-)-EpicatechinShow Entry
5-(Phenyl)-γ-valerolactone-methoxy-sulfate 5-(Phenyl)-γ-valerolactone-methoxy-sulfatePHUB0021802238Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsRed Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Green tea Flavan-3-ols / Cocoa Flavan-3-ols / Black tea Flavan-3-ols / (-)-EpicatechinShow Entry
Methoxy-(−)-epigallocatechin-sulfate-glucuronide Methoxy-(−)-epigallocatechin-sulfate-glucuronidePHUB0021812239Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-olsShow Entry
5-(Phenyl)-γ-valerolactone-4′-sulfate 5-(Phenyl)-γ-valerolactone-4′-sulfatePHUB0021822240Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsCranberry Flavan-3-ols / (-)-EpicatechinShow Entry
5-(Phenyl)-γ-valerolactone-3′-glucuronide 5-(Phenyl)-γ-valerolactone-3′-glucuronidePHUB0021832241368.110732224C17H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsDPSUQBKEHXAIDY-KMENYQFWSA-N368.338InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10-,12+,13+,14-,15?,17-/m1/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC=C2)OC([C@H]1O)C(O)=OGreen tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / (-)-EpicatechinShow Entry
5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfatePHUB0021852243288.0303739C11H12O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsCVGUPVHDNVLHLW-SECBINFHSA-N288.27InChI=1S/C11H12O7S/c12-8-3-7(4-9-1-2-11(13)17-9)5-10(6-8)18-19(14,15)16/h3,5-6,9,12H,1-2,4H2,(H,14,15,16)/t9-/m1/s1OC1=CC(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / (-)-EpicatechinShow Entry
5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronidePHUB0021862244384.105646844C17H20O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsRUSMDDXSDLDLKU-QCUPUCICSA-N384.337InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9-,12+,13+,14-,15?,17-/m1/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC(O)=C2)OC([C@H]1O)C(O)=OGreen tea Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / (-)-EpicatechinShow Entry
5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate 5-(Phenyl)-γ-valerolactone-4'-methoxy-3'-sulfatePHUB0021872245302.046023965C12H14O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsUUTUSNHPOCKXMX-IMWMWJONNA-N302.3InChI=1/C12H14O7S/c1-17-10-4-2-8(6-9-3-5-12(13)18-9)7-11(10)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)/t9-/s2COC1=C(OS(O)(=O)=O)C=C(C[C@H]2CCC(=O)O2)C=C1Apple Flavan-3-ols / Cranberry Flavan-3-ols / Almond Flavan-3-ols / (-)-EpicatechinShow Entry
(Epi)catechin-sulfate-glucuronide (Epi)catechin-sulfate-glucuronidePHUB0021882246Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-ols / Red Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Apple Flavan-3-olsShow Entry
(−)-Gallocatechin   (−)-GallocatechinPHUB0021892247306.073952791C15H14O7PolyphenolsFlavonoidsFlavan-3-ols(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)XMOCLSLCDHWDHP-DOMZBBRYSA-N306.27InChI=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/s1O[C@@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O(−)-GallocatechinShow Entry
5-(Phenyl)-γ-valerolactone-5′-methoxy-3′-glucuronide 5-(Phenyl)-γ-valerolactone-5′-methoxy-3′-glucuronidePHUB0021912249398.121296908C18H22O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsCNTRJTTYSVSMJL-CLANQDAESA-N398.364InChI=1S/C18H22O10/c1-25-10-5-8(4-9-2-3-12(19)26-9)6-11(7-10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h5-7,9,13-16,18,20-22H,2-4H2,1H3,(H,23,24)/t9-,13+,14+,15-,16?,18-/m1/s1COC1=CC(O[C@@H]2OC([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(C[C@H]2CCC(=O)O2)=C1Black tea Flavan-3-olsShow Entry
Pyrogallol 2-O-glucuronide Benzene-1,3-diol-2-glucuronidePHUB0021922250302.063782031C12H14O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsBenzene-1,3-diol-2-glucuronide; Pyrogallol 2-glucuronideSOHXEAWMMVSJFL-COGRHJPHSA-N302.235InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1[H][C@@]1(OC2=C(O)C=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OBlack tea Flavan-3-olsShow Entry
1-methoxy-benzene-2-sulfate 1-methoxy-benzene-2-sulfatePHUB0021932251Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsBlack tea Flavan-3-olsShow Entry
2-methoxy-benzene-1-sulfate 2-methoxy-benzene-1-sulfatePHUB0021942252204.009244532C7H8O5SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsAQTYXAPIHMXAAV-UHFFFAOYSA-N(2-methoxyphenyl)oxidanesulfonic acid204.2InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)COC1=C(OS(O)(=O)=O)C=CC=C1-4.9176657354695115-2.2794163475347817Black tea Flavan-3-olsShow Entry
catechol-2-glucuronide 2-hydroxybenzene-1-glucuronidePHUB0021952253286.068867411C12H14O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolites2-Hydroxybenzene glucuronide; Hydroxy-benzene-glucuronideICPYZFZFSLTYID-GOVZDWNOSA-N(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid286.236InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1[H][C@@]1(OC2=C(O)C=CC=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.68682797526920643.1547302284280687Black tea Flavan-3-ols / Coffee Chlorogenic acidsShow Entry
Hydroxy-benzene-sulfate Hydroxy-benzene-sulfatePHUB0021962254Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableBlack tea Flavan-3-olsShow Entry
5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone 3′-glucuronide 5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone-3′-glucuronidePHUB0021972255400.100561464C17H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsVQHXMQYHVVQQFP-MODNWENKSA-N400.336InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(19)26-7)5-9(11(8)20)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h4-5,7,12-15,17-18,20-23H,1-3H2,(H,24,25)/t7-,12+,13+,14-,15?,17-/m1/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC(C[C@H]3CCC(=O)O3)=CC(O)=C2O)OC([C@H]1O)C(O)=OBlack tea Flavan-3-olsShow Entry
5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone 4′-glucuronide 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone 4′-glucuronidePHUB0021982256400.100561464C17H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsATYNVCXMADLPJQ-OEDKHLDMSA-N400.336InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(20)26-7)5-9(19)14(8)27-17-13(23)11(21)12(22)15(28-17)16(24)25/h4-5,7,11-13,15,17-19,21-23H,1-3H2,(H,24,25)/t7-,11+,12+,13-,15+,17-/m1/s1O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=C(C[C@H]3CCC(=O)O3)C=C2O)O[C@@H]([C@H]1O)C(O)=OBlack tea Flavan-3-olsShow Entry
5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone 3′-sulfate 5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone 3′-sulfatePHUB0021992257304.02528852C11H12O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsOMISYDASOKPVDK-SSDOTTSWSA-N304.27InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(13)18-7)5-9(11(8)14)19-20(15,16)17/h4-5,7,12,14H,1-3H2,(H,15,16,17)/t7-/m1/s1OC1=C(O)C(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1Black tea Flavan-3-olsShow Entry
5-(Hydroxyphenyl)-γ-valerolactone-methoxy-glucuronide 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-glucuronidePHUB0022002258Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGreen tea Flavan-3-ols / Black tea Flavan-3-olsShow Entry
5-(Hydroxyphenyl)-γ-valerolactone-sulfate-glucuronide 5-(Hydroxyphenyl)-γ-valerolactone-sulfate-glucuronidePHUB0022012259Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsBlack tea Flavan-3-olsShow Entry
Methoxy-(Epi)gallocatechin-sulfate Methoxy-(epi)gallocatechin-sulfatePHUB0022032261Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Grape Flavan-3-ols / Black tea Flavan-3-olsShow Entry
Dimethoxy-(epi)gallocatechin-sulfate Dimethoxy-(epi)gallocatechin-sulfatePHUB0022042262Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Black tea Flavan-3-olsShow Entry
Methoxy-(epi)catechin-glucuronide Methoxy-(epi)catechin-glucuronidePHUB0022062264Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-ols / Hazelnut Flavan-3-ols / Grape Flavan-3-ols / Almond Flavan-3-ols / Red Grape pomace Flavan-3-ols / Red Wine Flavan-3-ols / (+)-Catechin / (-)-EpicatechinShow Entry
(+)-Epicatechin   (+)-EpicatechinPHUB0022072265290.079038171C15H14O6PolyphenolsFlavonoidsFlavan-3-ols(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)PFTAWBLQPZVEMU-ZFWWWQNUSA-N(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol290.2716.45e-01 g/l1.02-2.65InChI=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/s1O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC=C(O)C(O)=C1-3.28971933224285669.004573813837975(+)-epicatechin-3′-glucuronide / (+)-epicatechin-5-sulfate / (+)-epicatechin-3′-sulfate / (+)-Epicatechin-glucuronide / Methoxy-(+)-epicatechin-sulfate / (+)-Epicatechin-sulfate / (+)-Epicatechin / 3'-Methoxy-(+)-catechinShow Entry
(+)-Epicatechin-glucuronide (+)-Epicatechin-glucuronidePHUB0022082266Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)(+)-EpicatechinShow Entry
5-(Phenyl)-γ-valerolactone-3′-methoxy-4′-glucuronide 5-(Phenyl)-γ-valerolactone-3′-methoxy-4′-glucuronidePHUB0022122270398.121296908C18H22O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsNGMVEYPQYAIGEI-XLDSZWISSA-N398.364InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9-,13+,14+,15-,16+,18-/m1/s1COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=OAlmond Flavan-3-olsShow Entry
5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-glucuronide 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-glucuronidePHUB0022132271398.121296908C18H22O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsVZGJAVFCUBLIJF-CLANQDAESA-N398.364InChI=1S/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9-,13+,14+,15-,16?,18-/m1/s1COC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O[C@@H]1OC([C@@H](O)[C@H](O)[C@H]1O)C(O)=OAlmond Flavan-3-olsShow Entry
3'-Methoxy-(+)-catechin 3'-Methoxy-(+)-catechinPHUB0022152273304.094688235C16H16O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)NJHJXXLBWQXMRO-XJKSGUPXSA-N304.298InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2-3.28999918576382789.307243628972145(+)-Catechin / (+)-EpicatechinShow Entry
5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfatePHUB0022162274302.046023965C12H14O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsFYRRHCSCZYSADR-SECBINFHSA-N(2-methoxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid302.3InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)/t9-/m1/s1COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1OS(O)(=O)=O-4.915055610837539-2.0779261468112624Apple Flavan-3-ols / Cranberry Flavan-3-ols / Almond Flavan-3-ols / (-)-EpicatechinShow Entry
5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfatePHUB0022182276304.02528852C11H12O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsNPIMUIQBYBJSBB-SSDOTTSWSA-N(2,6-dihydroxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid304.27InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17)/t7-/m1/s1OC1=CC(C[C@H]2CCC(=O)O2)=CC(O)=C1OS(O)(=O)=O-4.1240228830472905-2.30219775569222Black tea Flavan-3-olsShow Entry
4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfatePHUB0022202278290.046023965C11H14O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsDMBFBGLRQKIWGT-UHFFFAOYNA-N290.29InChI=1/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)OC(CCC(O)=O)CC1=CC=CC(OS(O)(=O)=O)=C1Black tea Flavan-3-ols / (-)-EpicatechinShow Entry
4-Hydroxy-5-(phenyl)valeric acid-4'-sulfate 4-Hydroxy-5-(phenyl)valeric acid-4'-sulfatePHUB0022212279290.046023965C11H14O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGIYMZAJHBZLOGR-SECBINFHSA-N290.29InChI=1S/C11H14O7S/c12-9(3-6-11(13)14)7-8-1-4-10(5-2-8)18-19(15,16)17/h1-2,4-5,9,12H,3,6-7H2,(H,13,14)(H,15,16,17)/t9-/m1/s1O[C@H](CCC(O)=O)CC1=CC=C(OS(O)(=O)=O)C=C1-2.7476334801376208-1.9624456375449064Black tea Flavan-3-olsShow Entry
5-(4'-Hydroxyphenyl)valeric acid-3'-glucuronide 5-(4'-Hydroxyphenyl)valeric acid-3'-glucuronidePHUB0022222280386.121296908C17H22O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsPFXCVFMGZFVRNQ-KSXIZUIISA-N386.353InChI=1S/C17H22O10/c18-9-6-5-8(3-1-2-4-11(19)20)7-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13-,14+,15-,17+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC(CCCCC(O)=O)=CC=C2O)O[C@@H]([C@H]1O)C(O)=OBlack tea Flavan-3-olsShow Entry
5-(3'-Hydroxyphenyl)valeric acid-4'-glucuronide 5-(3'-Hydroxyphenyl)valeric acid-4'-glucuronidePHUB0022232281386.121296908C17H22O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsUGIYSEJJABCPSW-KSXIZUIISA-N386.353InChI=1S/C17H22O10/c18-9-7-8(3-1-2-4-11(19)20)5-6-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13-,14+,15-,17+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CCCCC(O)=O)C=C2O)O[C@@H]([C@H]1O)C(O)=OBlack tea Flavan-3-olsShow Entry
4-Hydroxy-5-(hydroxyphenyl)valeric acid-sulfate 4-Hydroxy-5-(hydroxyphenyl)valeric acid-sulfatePHUB0022242282Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsBlack tea Flavan-3-olsShow Entry
5-(Phenyl)valeric acid-sulfate 5-(Phenyl)valeric acid-sulfatePHUB0022252283Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsBlack tea Flavan-3-olsShow Entry
5-(Phenyl)valeric acid-glucuronide 5-(Phenyl)valeric acid-glucuronidePHUB0022262284Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsBlack tea Flavan-3-olsShow Entry
3-(Phenyl)propionic acid-4′-sulfate 3-(phenyl)propanoic acid-4′-sulfatePHUB0022272285246.019809216C9H10O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsYKAVCSNFDHAGEG-UHFFFAOYSA-N246.231.07e+00 g/l-0.67-2.36InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14)OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1Orange flavanones / Black tea Flavan-3-ols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
3′-Methoxyphenylacetic acid-4′-sulfate 3′-Methoxyphenylacetic acid-4′-sulfatePHUB0022282286262.014723836C9H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsHomovanillic acid sulfateIACOAKYXFIWAQN-UHFFFAOYSA-N2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid262.231.34e+00 g/l-0.75-2.29InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O-4.919168737537945-2.2466080831481268Orange flavanones / Black tea Flavan-3-olsShow Entry
4′-Methoxyphenylacetic acid-3′-sulfate 4′-Methoxyphenylacetic acid-3′-sulfatePHUB0022292287262.014723836C9H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsCOVLBNYCVONHJL-UHFFFAOYSA-N2-[4-methoxy-3-(sulfooxy)phenyl]acetic acid262.231.42e+00 g/l-0.74-2.27InChI=1S/C9H10O7S/c1-15-7-3-2-6(5-9(10)11)4-8(7)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)COC1=CC=C(CC(O)=O)C=C1OS(O)(=O)=O-4.917611822110797-2.246507433531166Orange flavanones / Black tea Flavan-3-ols / TyrosolShow Entry
Methoxyphenylacetic acid-glucuronide Methoxyphenylacetic acid-glucuronidePHUB0022302288Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsBlack tea Flavan-3-olsShow Entry
Benzoic acid-3-sulfate Benzoic acid-3-sulfatePHUB0022312289217.988509087C7H6O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsMZYPOJMKJHCOQG-UHFFFAOYSA-N218.18InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)OC(=O)C1=CC(OS(O)(=O)=O)=CC=C1Orange flavanones / Green tea Flavan-3-ols / Black tea Flavan-3-olsShow Entry
3'-Methoxy-(−)-epicatechin-glucuronide 3'-Methoxy-(−)-epicatechin-glucuronidePHUB0022322290Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)(-)-EpicatechinShow Entry
4'-Methoxy-(−)-epicatechin-glucuronide Not AvailablePHUB0022332291Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Show Entry
5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronidePHUB0022342292384.105646844C17H20O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsOTBJYBQGMPICIK-UYQMYPNPSA-N384.337InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8-,12+,13+,14-,15+,17-/m1/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C[C@H]3CCC(=O)O3)C=C2O)O[C@@H]([C@H]1O)C(O)=ORed Grape pomace Flavan-3-ols / Hazelnut Flavan-3-ols / Cocoa Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-ols / Almond Flavan-3-ols / (-)-Epicatechin / Apple Flavan-3-olsShow Entry
5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactonePHUB0022352293208.073558866C11H12O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsWAKFBGOXOFLZLZ-SNVBAGLBSA-N208.213InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2/t10-/m1/s1OC1=CC(C[C@H]2CCC(=O)O2)=CC(O)=C1-5.6711781846627899.18696934572943Red Grape pomace Flavan-3-ols / (-)-EpicatechinShow Entry
Methoxy-(−)-epicatechin-sulfate Methoxy-(−)-epicatechin-sulfatePHUB0022362294Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)(-)-Epicatechin / Green tea Flavan-3-olsShow Entry
4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-3'-glucuronidePHUB0022382296402.116211528C17H22O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsBKJQCPDRWDNBIN-NMKWKLTFNA-N402.352InChI=1/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-9(19)10(6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)/t8-,12?,13?,14?,15?,17?/s2O[C@H](CCC(O)=O)CC1=CC=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1Apple Flavan-3-ols / Cocoa Flavan-3-ols / (-)-EpicatechinShow Entry
(Epi)catechin-disulfate (Epi)catechin-disulfatePHUB0022392297Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Hazelnut Flavan-3-ols / Apple Flavan-3-olsShow Entry
Methoxy-(epi)gallocatechin-sulfate-glucuronide Methoxy-(epi)gallocatechin-sulfate-glucuronidePHUB0022412299Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Green tea Flavan-3-olsShow Entry
5-(Phenyl)-valeric acid-sulfate-glucuronide 5-(Phenyl)-valeric acid-sulfate-glucuronidePHUB0022422300Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsRed Grape pomace Flavan-3-ols / (-)-EpicatechinShow Entry
4-Hydroxy-5-(phenyl)-valeric acid-methoxy-sulfate Not AvailablePHUB0022432301Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsShow Entry
Procyanidin B-type sulfate Procyanidin B-type sulfatePHUB0022452303Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Hazelnut Flavan-3-olsShow Entry
5-(Phenyl)-γ-valerolactone-4'-glucuronide 5-(Phenyl)-γ-valerolactone-4′-glucuronidePHUB0022472305368.110732224C17H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsFTDMUGVYLIJMHW-BOHPSUBWSA-N368.338InChI=1S/C17H20O9/c18-11-6-5-10(24-11)7-8-1-3-9(4-2-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-4,10,12-15,17,19-21H,5-7H2,(H,22,23)/t10-,12+,13+,14-,15+,17-/m1/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C[C@H]3CCC(=O)O3)C=C2)O[C@@H]([C@H]1O)C(O)=O-3.68682676137705253.250457086964041Hazelnut Flavan-3-ols / Cranberry Flavan-3-ols / Black tea Flavan-3-olsShow Entry
5-(Hydroxyphenyl)-valeric acid-sulfate Not AvailablePHUB0022492307Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsShow Entry
5-(Phenyl)valeric acid-methoxy-sulfate 5-(Phenyl)valeric acid-methoxy-sulfatePHUB0022512309Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsHazelnut Flavan-3-ols / Black tea Flavan-3-olsShow Entry
Methoxy-(epi)catechin-3-O-gallate-sulfate Methoxy-(epi)catechin-3-O-gallate-sulfatePHUB0022522310Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Black tea Flavan-3-olsShow Entry
Methoxy-(epi)catechin-3-O-gallate-sulfate-glucuronide Methoxy-(epi)catechin-3-O-gallate-sulfate-glucuronidePHUB0022532311Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Black tea Flavan-3-olsShow Entry
(Epi)catechin-3-O-gallate-sulfate-glucuronide (Epi)catechin-3-O-gallate-sulfate-glucuronidePHUB0022552313Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Black tea Flavan-3-olsShow Entry
(Epi)gallocatechin-3-O-gallate (Epi)gallocatechin-3-O-gallatePHUB0022562314Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Black tea Flavan-3-olsShow Entry
Methoxy-(epi)gallocatechin-3-O-gallate-sulfate Methoxy-(epi)gallocatechin-3-O-gallate-sulfatePHUB0022572315Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Black tea Flavan-3-olsShow Entry
4-Hydroxy-5-(phenyl)valeric acid-methoxy-sulfate 4-Hydroxy-5-(phenyl)-valeric acid-methoxy-sulfatePHUB0022582316Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsApple Flavan-3-ols / Black tea Flavan-3-ols / (-)-EpicatechinShow Entry
4-Hydroxy-5-(hydroxyphenyl)valeric acid-glucuronide 4-Hydroxy-5-(hydroxyphenyl)valeric acid-glucuronidePHUB0022592317Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsBlack tea Flavan-3-olsShow Entry
4-Hydroxy-5-(phenyl)valeric acid-methoxy-glucuronide 4-Hydroxy-5-(phenyl)valeric acid-methoxy-glucuronidePHUB0022602318Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsBlack tea Flavan-3-olsShow Entry
4-Hydroxy-5-(hydroxyphenyl)valeric acid-methoxy-glucuronide 4-Hydroxy-5-(hydroxyphenyl)valeric acid-methoxy-glucuronidePHUB0022612319Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsBlack tea Flavan-3-olsShow Entry
5-(Phenyl)valeric acid-3′-glucuronide 5-(Phenyl)valeric acid-3′-glucuronidePHUB0022622320370.126382288C17H22O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsQIDJFDSJLFBCAV-KSXIZUIISA-N370.354InChI=1S/C17H22O9/c18-11(19)7-2-1-4-9-5-3-6-10(8-9)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h3,5-6,8,12-15,17,20-22H,1-2,4,7H2,(H,18,19)(H,23,24)/t12-,13-,14+,15-,17+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC(CCCCC(O)=O)=CC=C2)O[C@@H]([C@H]1O)C(O)=OHazelnut Flavan-3-olsShow Entry
5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfatePHUB0022632321290.046023965C11H14O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsOUPGXCOAIUBOQD-UHFFFAOYSA-N290.29InChI=1S/C11H14O7S/c12-9-6-5-8(3-1-2-4-11(13)14)7-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)OC(=O)CCCCC1=CC=C(O)C(OS(O)(=O)=O)=C1-4.372762430300872-1.9313152492449952Hazelnut Flavan-3-olsShow Entry
5-(Phenyl)valeric acid-3′-sulfate 5-(Phenyl)valeric acid-3′-sulfatePHUB0022642322274.051109345C11H14O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsWZBQIUSHSKDLFF-UHFFFAOYSA-N274.29InChI=1S/C11H14O6S/c12-11(13)7-2-1-4-9-5-3-6-10(8-9)17-18(14,15)16/h3,5-6,8H,1-2,4,7H2,(H,12,13)(H,14,15,16)OC(=O)CCCCC1=CC=CC(OS(O)(=O)=O)=C1-1.7399968791838336Hazelnut Flavan-3-olsShow Entry
(Epi)catechin-3-O-gallate (Epi)catechin-3-O-gallatePHUB0022652323Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)Black tea Flavan-3-olsShow Entry
3′-Methoxy-(−)-epicatechin-5′-glucuronide 3'-Methoxy-(−)-epicatechin-5′-glucuronidePHUB0022662324480.126776213C22H24O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)WMVRRRYTJXAVND-FDRKUGEKSA-N480.422InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)24)19-12(25)7-10-13(32-19)5-9(23)6-14(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1[H][C@@]1(O)CC2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(O)C=C1(-)-EpicatechinShow Entry
5-(Phenyl)-γ-valerolactone-sulfate 5-(Phenyl)-γ-valerolactone-sulfatePHUB0022672325Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGreen tea Flavan-3-ols / (-)-EpicatechinShow Entry
Pyrogallol 2-O-sulfate Benzene-1,3-diol-2-sulfatePHUB0022682326205.988509087C6H6O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsBenzene-1,3-diol-2-sulfate; Pyrogallol 2-sulfateXADBYTWTQXSBAF-UHFFFAOYSA-N206.17InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)OC1=CC=CC(O)=C1OS(O)(=O)=OBlack tea Flavan-3-olsShow Entry
3-Methoxy-trihydroxybenzoic acid 3-Methoxy-trihydroxybenzoic acidPHUB0022692327Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsGreen tea Flavan-3-ols / Black tea Flavan-3-olsShow Entry
Methoxy-dihydroxybenzoic acid-sulfate Methoxy-dihydroxybenzoic acid-sulfatePHUB0022702328Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsGreen tea Flavan-3-olsShow Entry
Trihydroxybenzoic acid-glucuronide Trihydroxybenzoic acid-glucuronidePHUB0022712329Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsGreen tea Flavan-3-olsShow Entry
Methoxy-dihydroxybenzoic acid-glucuronide Methoxy-dihydroxybenzoic acid-glucuronidePHUB0022722330Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsGreen tea Flavan-3-olsShow Entry
Tetrahydrocurcumin TetrahydrocurcuminPHUB0022732331372.157288493C21H24O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesPNTMRHGYQCMNCZ-SSZFMOIBSA-N372.417InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-13,22,24-25H,3-4,7-8H2,1-2H3/b16-13-COC1=C(O)C=CC(CC\C(O)=C\C(=O)CCC2=CC(OC)=C(O)C=C2)=C1CurcuminoidsShow Entry
hexahydrocurcumin HexahydrocurcuminPHUB0022742332374.172938557C21H26O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesRSAHICAPUYTWHW-UHFFFAOYNA-N5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one374.4337.70e-03 g/l2.87-4.69InChI=1/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3COC1=CC(CCC(O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O-2.766490082806369.77958922446807CurcuminoidsShow Entry
octahydrocurcumin OctahydrocurcuminPHUB0022752333376.188588622C21H28O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesOELMAFBLFOKZJD-UHFFFAOYNA-N1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol376.4491.32e-02 g/l2.55-4.46InChI=1/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O-2.7258581040176349.976033076010715CurcuminoidsShow Entry
hexahydrocurcumin glucuronide Hexahydrocurcumin glucuronidePHUB0022762334550.205026535C27H34O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesHYPGOIVJCQYOQR-USZYGUOMSA-N550.557InChI=1S/C27H34O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h5-6,9-12,16,22-25,27-28,30-33H,3-4,7-8,13H2,1-2H3,(H,34,35)/t16?,22-,23-,24+,25-,27+/m0/s1COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=C1CurcuminShow Entry
Synephrine sulfate Not AvailablePHUB0022772335C9H13NO5SNot AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesMiscellaneous alkaloid metabolitesOxedrine sulfate; p-Synephrine sulfate; parasympatol sulfate; sympaethamine sulfate; synefrine sulfateSynephrineShow Entry
Lactucin sulfate Not AvailablePHUB0022782336C15H16O8SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableLactucinShow Entry
Lactucin glucuronide Not AvailablePHUB0022802338C21H24O5Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableLactucinShow Entry
Dihydrolactucin-sulfate Not AvailablePHUB0022812339C15H18O8SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot Available11β,13-dihydrolactucinShow Entry
Dihydrolactucin-glucuronide Not AvailablePHUB0022822340C21H26O11Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot Available11β,13-dihydrolactucinShow Entry
Dihydrolactucopicrin-sulfate Not AvailablePHUB0022832341C23H24O10SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot Available11beta,13-dihydrolactucopicrinShow Entry
Dihydrolactucopicrin-glucuronide Not AvailablePHUB0022842342C29H32O13Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot Available11beta,13-dihydrolactucopicrinShow Entry
3-(phenyl)propionic acid-3′-sulfate 3-(phenyl)propanoic acid-3′-sulfatePHUB0022862344246.019809216C9H10O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsIQWLPDPKVFZEOK-UHFFFAOYSA-N3-[3-(sulfooxy)phenyl]propanoic acid246.231.20e+00 g/l-0.71-2.31InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1-2.074403909033981Orange flavanones / Coffee Chlorogenic acidsShow Entry
hydroxyphenylacetic acid-4′-sulfate hydroxyphenylacetic acid-4′-sulfatePHUB0022872345232.004159152C8H8O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsBVUMIHICABFWGS-UHFFFAOYSA-Nsulfo 2-(4-hydroxyphenyl)acetate232.211.81e+00 g/l-0.60-2.11InChI=1S/C8H8O6S/c9-7-3-1-6(2-4-7)5-8(10)14-15(11,12)13/h1-4,9H,5H2,(H,11,12,13)OC1=CC=C(CC(=O)OS(O)(=O)=O)C=C1-5.9585573294338-2.1135936120969725Orange flavanonesShow Entry
hydroxyphenylacetic acid-3′-sulfate hydroxyphenylacetic acid-3′-sulfatePHUB0022882346232.004159152C8H8O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsIIODELUADFSHIZ-UHFFFAOYSA-N2-[4-(sulfooxy)phenyl]acetic acid232.212.11e+00 g/l-0.87-2.04InChI=1S/C8H8O6S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)OC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1-2.20249925048582Orange flavanonesShow Entry
2-Benzoxazolinone 3H-1,3-benzoxazol-2-onePHUB0022892347135.032028405C7H5NO2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2-Benzoxazolol; Benzoxazol-2-one; BOAASSKVPFEZFQQNQ-UHFFFAOYSA-N59-49-41,3-benzoxazol-2-ol135.1222.09e+01 g/l1.96-0.81InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)OC1=NC2=CC=CC=C2O1-2.2465364165346298.021842367905553Show Entry
2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-onePHUB0022902348211.048072394C9H9NO5N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableDIMBOAGDNZNIJPBQATCZ-UHFFFAOYSA-N15893-52-42,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one211.1732.46e+01 g/l0.13-0.93InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3COC1=CC2=C(C=C1)N(O)C(=O)C(O)O2-4.6490656219541257.8477799652909492,4-dihydroxy-7-methoxy-1,4-benzoxazine-3(4H)-one glucosideShow Entry
6-Methoxy-2-benzoxazolinone 6-methoxy-3H-1,3-benzoxazol-2-onePHUB0022912349165.042593089C8H7NO3N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableCoixol; MBOAMKMCJLMBVKHUMS-UHFFFAOYSA-N532-91-26-methoxy-1,3-benzoxazol-2-ol165.1481.23e+01 g/l1.82-1.13InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)COC1=CC2=C(C=C1)N=C(O)O2-2.0134124263039428.1354349653664Show Entry
2-Hydroxy-1,4-benzoxazin-3-one 2-hydroxy-4H-1,4-benzoxazin-3-onePHUB0022922350165.042593089C8H7NO3N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one; 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one; HBOAVMQBFYRBJKDACN-UHFFFAOYSA-N23520-34-52H-1,4-benzoxazine-2,3-diol165.1484.05e+00 g/l0.12-1.61InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)OC1OC2=CC=CC=C2N=C1O-2.04175528559968231.14211579227262552-hydroxy-1,4-benzoxazin-3-one glucuronide / 2-hydroxy-1,4-benzoxazin-3-one sulfateShow Entry
2,4-Dihydroxy-1,4-benzoxazin-3-one   2,4-dihydroxy-1,4-benzoxazin-3-onePHUB0022932351181.037507709C8H7NO4N-containing compoundsMiscellaneous N-containing compoundsNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesHydroxamic acid metabolites2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one; DIBOA; DIBOACOVOPZQGJGUPEY-UHFFFAOYSA-N17359-54-52,4-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one181.1471.16e+02 g/l-0.08-0.19InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12HOC1OC2=CC=CC=C2N(O)C1=O-4.97992637039132557.8947169916997072,4-dihydroxy-1,4-benzoxazine-3(4H)-one glucoside / 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one glucuronide / 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one sulfate / 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one-hex-hex / 2,4-Dihydroxy-1,4-benzoxazin-3-oneShow Entry
2-hydroxy-1,4-benzoxazine-3(2H)-one glucoside 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-onePHUB0022942352327.095416511C14H17NO8N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableBlepharin; HBOA glucoside; HBOA-GlcPYQSUTLVBSTCSK-UHFFFAOYSA-N27625-86-12-[(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol327.2891.49e+01 g/l-1.41-1.34InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)OCC1OC(OC2OC3=CC=CC=C3N=C2O)C(O)C(O)C1O-1.98069464094080951.1698640095173665Show Entry
N-(2-Hydroxyphenyl)acetamide N-(2-hydroxyphenyl)acetamidePHUB0022952353151.063328534C8H9NO2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesHydroxamic acid metabolites2-Acetamidophenol; 2-Acetaminophenol; HPAA; o-HydroxyacetanilideADVGKWPZRIDURE-UHFFFAOYSA-N614-80-2N-(2-hydroxyphenyl)ethanimidic acid151.1651.06e+00 g/l1.06-2.15InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)CC(O)=NC1=CC=CC=C1O-0.0321417956137789455.440115190832708Show Entry
2-Hydroxy-N-(2-hydroxyphenyl)acetamide 2-hydroxy-N-(2-hydroxyphenyl)acetamidePHUB0022962354167.058243154C8H9NO3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesHydroxamic acid metabolitesHHPAAOYHOCUAXXOWENX-UHFFFAOYSA-N78958-15-32-hydroxy-N-(2-hydroxyphenyl)ethanimidic acid167.1642.19e+00 g/l0.00-1.88InChI=1S/C8H9NO3/c10-5-8(12)9-6-3-1-2-4-7(6)11/h1-4,10-11H,5H2,(H,9,12)OCC(O)=NC1=CC=CC=C1O-0.92872339557835553.42066528657257Show Entry
2-Hydroxy-7-methoxy-1,4-benzoxazin-3-one   2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-onePHUB0022972355195.053157774C9H9NO4N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one; 2'-Hydroxyacetanilide; HMBOA; o-HydroxyacetanilideNDEPTLCFICMYLH-UHFFFAOYSA-N17359-53-47-methoxy-2H-1,4-benzoxazine-2,3-diol195.1742.20e+00 g/l0.09-1.95InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)COC1=CC2=C(C=C1)N=C(O)C(O)O2-1.71834448159963981.02392765688709392-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one glucuronideShow Entry
2-Hydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one 2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-onePHUB0022982356225.063722458C10H11NO5N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableHM2BOAQGQDJHMEMSIGMY-UHFFFAOYSA-N2-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one225.21.36e+01 g/l0.55-1.22InChI=1S/C10H11NO5/c1-14-6-4-3-5-7(8(6)15-2)16-10(13)9(12)11-5/h3-4,10,13H,1-2H3,(H,11,12)COC1=C(OC)C2=C(NC(=O)C(O)O2)C=C1-4.517602828780991510.007188568237554Show Entry
2,4-dihydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one 2,4-dihydroxy-7,8-dimethoxy-1,4-benzoxazin-3-onePHUB0022992357241.058637078C10H11NO6N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one; DIM2BOAVBXNJRCPOOQJML-UHFFFAOYSA-N60032-92-02,4-dihydroxy-7,8-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one241.1997.93e+00 g/l0.01-1.48InChI=1S/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(O)O2-4.52591061346888257.736364685962827Show Entry
2-Hydroxy-4-methoxy-1,4-benzoxazin-3-one 2-hydroxy-4-methoxy-1,4-benzoxazin-3-onePHUB0023002358195.053157774C9H9NO4N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2-Hydroxy-4-methoxy-2H-1,4-benzoxazin-3(4H)-one; 4-O-Me-DIBOAKFJJVOYMPOMOFD-UHFFFAOYSA-N2-hydroxy-4-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one195.1741.42e+02 g/l0.27-0.14InChI=1S/C9H9NO4/c1-13-10-6-4-2-3-5-7(6)14-9(12)8(10)11/h2-5,9,12H,1H3CON1C(=O)C(O)OC2=CC=CC=C12-4.81543359216481810.011534524688967Show Entry
2-Hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-one 2-hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-onePHUB0023012359225.063722458C10H11NO5N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one; HDMBOAXCSFLMDXLJMLBA-UHFFFAOYSA-N149182-67-22-hydroxy-4,7-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one225.21.61e+01 g/l0.35-1.15InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3CON1C(=O)C(O)OC2=C1C=CC(OC)=C2-4.5290534430507469.995946563932062Show Entry
2-Hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-one 2-hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-onePHUB0023022360255.074287143C11H13NO6N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableHDM2BOAFALCDMBGQJJEGE-UHFFFAOYSA-N2-hydroxy-4,7,8-trimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one255.2268.38e+00 g/l0.64-1.48InChI=1S/C11H13NO6/c1-15-7-5-4-6-8(9(7)16-2)18-11(14)10(13)12(6)17-3/h4-5,11,14H,1-3H3CON1C(=O)C(O)OC2=C1C=CC(OC)=C2OC-4.4328653656092639.957671409225576Show Entry
2,4-dihydroxy-1,4-benzoxazine-3(4H)-one glucoside 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-onePHUB0023032361343.090331131C14H17NO9Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesHydroxamic acid metabolites2,4-Dihydroxy-1,4-benzoxazin-3-one glucoside; DIBOA glucoside; DIBOA-beta-D-glucosideOUSLYTBGQGKTME-UHFFFAOYSA-N4-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one343.2883.46e+01 g/l-1.23-1.00InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O-2.98108492243530247.8974272915220712,4-Dihydroxy-1,4-benzoxazin-3-oneShow Entry
2,4-dihydroxy-1,4-benzoxazine-3(4H)-one-hex-hex Not AvailablePHUB0023042362505.143154553C20H27NO14Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesHydroxamic acid metabolitesDIBOA-dihexoside; DIBOA-hex-hexXCAANHSYSCAIDI-UHFFFAOYSA-N2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one505.4295.26e+01 g/l-1.70-0.98InChI=1S/C20H27NO14/c22-5-9-11(24)12(25)14(27)18(32-9)34-16-10(6-23)33-19(15(28)13(16)26)35-20-17(29)21(30)7-3-1-2-4-8(7)31-20/h1-4,9-16,18-20,22-28,30H,5-6H2OCC1OC(OC2C(O)C(O)C(OC3OC4=CC=CC=C4N(O)C3=O)OC2CO)C(O)C(O)C1O-2.98108356529882727.89740901234734152,4-Dihydroxy-1,4-benzoxazin-3-oneShow Entry
2-hydroxy-7-methoxy-1,4-benzoxazine-3(2H)-one glucoside 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-onePHUB0023052363357.105981196C15H19NO9N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2-Gmbo; 2-O-Glucosyl-7-methoxy-1,4(2H)-benzoxazin-3-one; HMBOA beta-D-glucoside; HMBOA glucoside; HMBOA-GlcPMBZSEOAOIYRMW-UHFFFAOYSA-N17622-26-32-[(3-hydroxy-7-methoxy-2H-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol357.3151.12e+01 g/l-1.19-1.50InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)COC1=CC2=C(C=C1)N=C(O)C(OC1OC(CO)C(O)C(O)C1O)O2-1.65665179987136171.1022345845094568Show Entry
2,4-dihydroxy-7-methoxy-1,4-benzoxazine-3(4H)-one glucoside 4-hydroxy-7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-onePHUB0023062364373.100895816C15H19NO10Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesHydroxamic acid metabolitesDIMBOA glucoside; DIMBOA-beta-D-glucoside; DIMBOA-GlcWTGXAWKVZMQEDA-UHFFFAOYSA-N18607-79-94-hydroxy-7-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one373.3141.84e+01 g/l-1.16-1.31InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3COC1=CC2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2-2.98108492243530247.8502663502037122,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-oneShow Entry
DIM2BOA glucoside 4-hydroxy-7,8-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-onePHUB0023072365403.1114605C16H21NO11N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2-(2,4-dihydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one)-b-D-glucopyranose; DIM2BOA-beta-D-glucoside; DIM2BOA-GlcCFUFRWCJGZYVHK-UHFFFAOYSA-N40246-08-04-hydroxy-7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one403.341.15e+01 g/l-1.08-1.55InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2-2.9810849224353547.738384769746861Show Entry
HDMBOA glucoside 4,7-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-onePHUB0023082366387.11654588C16H21NO10N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available4,7-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-o; HDMBOA + O-Hex; HDMBOA-GlcUOASSFRPBORTCT-UHFFFAOYSA-N113565-33-64,7-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one387.3411.82e+01 g/l-0.53-1.33InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=C1C=CC(OC)=C2-2.98108492243530512.206385274237205Show Entry
2-hydroxy-1,4-benzoxazine-3(2H)-one-glc-hex Not AvailablePHUB0023092367489.148244C20H27NO13N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableHBOA dihexoside; HBOA-glc-hex489.4282Show Entry
4′-methoxy-(−)-epicatechin-7-β-D-glucuronide 4′-methoxy-(−)-epicatechin-7-β-D-glucuronidePHUB0023102368480.126776213C22H24O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)CJPIUMOCTBARLM-ZRRVXMDUSA-N480.422InChI=1S/C22H24O12/c1-31-14-3-2-8(4-12(14)24)19-13(25)7-10-11(23)5-9(6-15(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16+,17+,18-,19-,20+,22-/m1/s1[H][C@@]1(O)CC2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1(-)-EpicatechinShow Entry
(+)-epicatechin-3′-sulfate (+)-epicatechin-3′-sulfatePHUB0023132371370.035853205C15H14O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavan-3-ols (parent and host metabolites)VBSMBNMUYITMLB-WFASDCNBSA-N370.33InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m0/s1O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(OS(O)(=O)=O)=C(O)C=C1(+)-EpicatechinShow Entry
Furaneol glucuronide 2,5-dimethyl-4-hydroxy-3[2H] Furanone glucuronidePHUB0023142372304.079432095C12H16O9Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one glucuronide; Furaneol glucuronideWNRZVGSXDPFRFD-PRWVOHHWSA-N(2S,3S,4S,5R,6S)-6-[(2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid304.2517.25e+01 g/l-1.22-0.62InChI=1S/C12H16O9/c1-3-5(13)9(4(2)19-3)20-12-8(16)6(14)7(15)10(21-12)11(17)18/h3,6-8,10,12,14-16H,1-2H3,(H,17,18)/t3?,6-,7-,8+,10-,12+/m0/s1CC1OC(C)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C1=O-3.68682944244052773.3461194979240383FuraneolShow Entry
Furaneol   4-hydroxy-2,5-dimethylfuran-3-onePHUB0023152373128.047344118C6H8O3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available(±)-Furaneol; 2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran; 2,5-Dimethyl-4-hydroxy-3(2H)-furanone; 4-HDMF; 4-hydroxy-2,5-dimethyl-3(2H)-furanone; 4-hydroxy-2,5-dimethyl-furan-3(2H)-one; Alletone; Dimethylhydroxy furanone; DMHFINAXVXBDKKUCGI-UHFFFAOYSA-N3658-77-34-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one128.1274.46e+02 g/l-0.330.54InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3CC1OC(C)=C(O)C1=O-4.3259803116337077.684746604813384Pineapple / StrawberryFuraneol glucuronide / Furaneol sulfateShow Entry
11beta,13-dihydrolactucopicrin Not AvailablePHUB0023162374412.152203113C23H24O7TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot Available11,13-dihydrolactucopicrin; 11β,13-dihydrolactucopicrinICJJPTZLMALYBH-ZUQDHHQASA-N125519-47-3(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate412.4384.83e-02 g/l1.86-3.93InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1[H][C@@]1(C)C(=O)O[C@]2([H])[C@@]3([H])C(CO)=CC(=O)C3=C(C)C[C@]([H])(OC(=O)CC3=CC=C(O)C=C3)[C@@]12[H]-2.76055882870855479.496422208076886LettuceDihydrolactucopicrin-glucuronide / Tetrahydrolactucopicrin / Tetrahydrolactucopicrin glucuronide / Dihydrolactucopicrin-sulfate / 11beta,13-dihydrolactucopicrinShow Entry
5-Eicosylresorcinol 5-Icosylbenzene-1,3-diolPHUB0023172375390.349780721C26H46O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available1,3-dihydroxy-5-eicosylbenzene; 5-Eicosylresorcinol; 5-Icosylresorcinol; Alkylresorcinol C20JCDQIGVVGKBORW-UHFFFAOYSA-N64645-61-05-icosylbenzene-1,3-diol390.6526.36e-05 g/l9.58-6.79InChI=1S/C26H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23-26(28)22-24/h21-23,27-28H,2-20H2,1H3CCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Quinoa5-EicosylresorcinolShow Entry
5-Octadecylresorcinol Not AvailablePHUB0023182376362.318480592C24H42O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available5-n-octadecyl-resorcinol; 5-OctadecylresorcinolDIYZHCBFGMXRHF-UHFFFAOYSA-N5-octadecylbenzene-1,3-diol362.5981.20e-04 g/l9.08-6.48InChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(26)20-22/h19-21,25-26H,2-18H2,1H3CCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808QuinoaShow Entry
Iberin N-acetyl-cysteine   2-acetamido-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoic acidPHUB0023192377326.04287059C10H18N2O4S3N-containing compoundsIsothiocyanatesNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableRBVJIAJZFANPKT-LQABBHMDSA-N(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid326.443.47e-01 g/l0.76-2.97InChI=1S/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)/t8-,19?/m0/s1[H][C@@](CSC(S)=NCCCS(C)=O)(N=C(C)O)C(O)=O4.4266443456523293.37428915033789Broccoli / Cabbage, red / Cauliflower / Common cabbageShow Entry
Indole-3-carbinol   1H-indol-3-ylmethanolPHUB0023202378147.068413914C9H9NON-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available1H-indol-3-ylmethanol; 3-hydroxymethylindole; 3-indolylcarbinol; indole-3-methanolIVYPNXXAYMYVSP-UHFFFAOYSA-N700-06-1(1H-indol-3-yl)methanol147.1773.75e+00 g/l1.66-1.59InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2OCC1=CNC2=CC=CC=C12-2.716536360543402815.095988794293698Broccoli / Cauliflower / Common cabbage3,3′-Diindolylmethane / Ascorbigen / Indole-3-carboxylic acid / Indole-3-carboxaldehydeShow Entry
Lactuside A (3S,3aS,6E,9S,10E,11aS)-3,10-dimethyl-2-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehydePHUB0023212379426.188982546C21H30O9TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableTZXUUTQEICXCOH-RYGBUWAXSA-N(3S,3aS,9S,11aS)-3,10-dimethyl-2-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carbaldehyde426.4622.72e+00 g/l-0.17-2.20InChI=1S/C21H30O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7-8,11,13-19,21,23-26H,3,5-6,9H2,1-2H3/b10-7+,12-4+/t11-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1[H]\C1=C(\CC[C@@]2([H])[C@]([H])(C)C(=O)O[C@]2([H])\C([H])=C(C)\[C@]([H])(C1)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=O-2.981083685723997512.210081691261337LettuceShow Entry
Lettucenin A 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]uran-3-carbaldehyde PHUB0023222380240.078644246C15H12O3TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot Available2,7,8,9-Tetrahydro-6-methyl-9-methylene-2-oxoazuleno[4,5-b]furan-3-carbaldehyde; 6-methyl-9-methylene-2-oxo-2,7,8,9-tetrahydroazuleno[4,5-b]furan-3-carbaldehydePATCUDSVUMFCMB-UHFFFAOYSA-N97915-46-36-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno[4,5-b]furan-3-carbaldehyde240.2582.99e-01 g/l2.60-2.91InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3CC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C1-7.202021137866186LettuceShow Entry
Malic acid 2-hydroxybutanedioic acid PHUB0023232381134.021523293C4H6O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available2-Hydroxybutanedioate; 2-Hydroxybutanedioic acid; 2-Hydroxyethane-1,2-dicarboxylic acid; 2-Hydroxysuccinic acid; DL-malic acid; hydroxybutanedioic acid; hydroxysuccinic acid; malate; Pomalus acid; α-hydroxysuccinic acidBJEPYKJPYRNKOW-UHFFFAOYSA-N6915-15-7, 617-48-1, 143435-96-52-hydroxybutanedioic acid134.0872.18e+02 g/l-0.870.21InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)OC(CC(O)=O)C(O)=O-3.91303523885145443.1983571934669475Red wine / White wineShow Entry
N-caproylhistamine Not AvailablePHUB0023252383209.152812244C11H19N3ON-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableHmC6POWCEFXIBWGZIW-UHFFFAOYSA-NN-[2-(1H-imidazol-4-yl)ethyl]hexanamide209.293InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)13-7-6-10-8-12-9-14-10/h8-9H,2-7H2,1H3,(H,12,14)(H,13,15)CCCCCC(=O)NCCC1=CNC=N16.5500147089799613.101243954578665TomatoN-caproylhistamine glucuronideShow Entry
N-caproylhistidinol Not AvailablePHUB0023262384239.163376928C12H21N3O2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableHlC6LIBFXSSDLJLEFT-NSHDSACASA-N239.319InChI=1S/C12H21N3O2/c1-2-3-4-5-12(17)15-11(8-16)6-10-7-13-9-14-10/h7,9,11,16H,2-6,8H2,1H3,(H,13,14)(H,15,17)/t11-/m0/s1CCCCCC(=O)N[C@H](CO)CC1=CNC=N1TomatoN-caproylhistidinol glucuronideShow Entry
N-caprylhistamine Not AvailablePHUB0023272385237.184112373C13H23N3ON-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableHmC8XNRGJMFNTYWHNR-UHFFFAOYSA-NN-[2-(1H-imidazol-4-yl)ethyl]octanamide237.347InChI=1S/C13H23N3O/c1-2-3-4-5-6-7-13(17)15-9-8-12-10-14-11-16-12/h10-11H,2-9H2,1H3,(H,14,16)(H,15,17)CCCCCCCC(=O)NCCC1=CNC=N16.550014709191203513.101399781181621TomatoN-caprylhistamine glucuronideShow Entry
N-caprylhistidinol Not AvailablePHUB0023282386267.194677057C14H25N3O2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableHlC8YVFAECCVQVLUSI-ZDUSSCGKSA-NN-[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]octanamide267.373InChI=1S/C14H25N3O2/c1-2-3-4-5-6-7-14(19)17-13(10-18)8-12-9-15-11-16-12/h9,11,13,18H,2-8,10H2,1H3,(H,15,16)(H,17,19)/t13-/m0/s1CCCCCCCC(=O)N[C@H](CO)CC1=CNC=N16.54251426356220113.091713689817887TomatoN-caprylhistidinol glucuronideShow Entry
Rhamnitol (2S,3S,4S,5S)-hexane-1,2,3,4,5-pentolPHUB0023292387166.084123551C6H14O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available1-deoxy-L-mannitol; 6-Deoxy-L-mannitol; L-RHAMNITOLSKCKOFZKJLZSFA-BXKVDMCESA-N488-28-8(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol166.1734.76e+02 g/l-2.250.46InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO-2.974210640902241712.69525446645461AppleShow Entry
Shikimate (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acidPHUB0023302388174.052823422C7H10O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available(-)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid; (-)-Shikimic acid; (3R,4S,5R)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid; 3,4,5-Trihydroxy-1-cyclohexenecarboxylate; 3a,4a,5b-Trihydroxy-1-cyclohexene-1-carboxylate; 3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylateJXOHGGNKMLTUBP-HSUXUTPPSA-N138-59-0(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid174.1522.06e+02 g/l-1.700.07InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O-3.2247789599777343.911274828419261KiwiShow Entry
Synephrine   Not AvailablePHUB0023312389167.094628663C9H13NO2N-containing compoundsAlkaloidsMiscellaneous alkaloidsN-containing compound metabolitesAlkaloid metabolitesMiscellaneous alkaloid metabolitesAnaleptin; Oxedrine; p-Synephrine; Parasympatol; Sympaethamine; SynefrineYRCWQPVGYLYSOX-UHFFFAOYSA-N94-07-54-[1-hydroxy-2-(methylamino)ethyl]phenol167.2081.86e+01 g/l-0.62-0.95InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3CNCC(O)C1=CC=C(O)C=C19.148153457996899.755471273972516Mandarin orange (Clementine, Tangerine) / Orange juice / Sweet orangeSynephrine sulfate / Synephrine glucuronide / Synephrine hydrogen sulfateShow Entry
Tartaric acid 2,3-dihydroxybutanedioic acidPHUB0023322390150.016437913C4H6O6Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available2,3-Dihydroxysuccinic acid; Racemic acid; tartrate; Threaric acid; Uvic acidFEWJPZIEWOKRBE-UHFFFAOYSA-N526-83-02,3-dihydroxybutanedioic acid150.0861.61e+02 g/l-1.270.03InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)OC(C(O)C(O)=O)C(O)=O-4.3305746734394612.719041003817166GrapesShow Entry
Tartrate 2,3-dihydroxybutanedioatePHUB0023332391148.001885009C4H4O6Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available(+)-(2R,3R)-Tartaric acid; (+)-(R,R)-Tartarate; (+)-L-Tartarate; (1R,2R)-1,2-Dihydroxyethane-1,2-dicarboxylic acidFEWJPZIEWOKRBE-UHFFFAOYSA-L2,3-dihydroxybutanedioate148.0717.86e+02 g/l-1.250.63InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2OC(C(O)C([O-])=O)C([O-])=O-4.3305746734394612.719041003817166Red wine grapeShow Entry
Theanine   (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acidPHUB0023342392174.100442319C7H14N2O3N-containing compoundsAmino acidsNot AvailableN-containing compound metabolitesAmino acid metabolitesNot Available(+)-Theanine; L-Theanine; N-Ethyl-L-glutamine; N-gamma-Ethyl-L-glutamine; SuntheanineDATAGRPVKZEWHA-YFKPBYRVSA-N3081-61-6(2S)-2-amino-4-(ethyl-C-hydroxycarbonimidoyl)butanoic acid174.24.25e+00 g/l-2.52-1.61InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1[H][C@](N)(CCC(O)=NCC)C(O)=O9.536693407037912.1544537640213153Black tea / Green beanShow Entry
Xylose (3R,4S,5R)-oxane-2,3,4,5-tetrolPHUB0023352393150.052823422C5H10O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableD-xylopentose; D-XylopyranoseSRBFZHDQGSBBOR-IOVATXLUSA-N10257-31-5(3R,4S,5R)-oxane-2,3,4,5-tetrol150.131.22e+03 g/l-2.570.91InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1[H][C@@]1(O)COC([H])(O)[C@]([H])(O)[C@@]1([H])O-3.52657183501826911.31062424774241AppleShow Entry
1,3,7-Trimethyluric acid 1,3,7-trimethyl-9H-purine-2,6,8-trionePHUB0023362394210.075290198C8H10N4O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione; 1,3,7-trimethylate; 8-oxy-caffeineBYXCFUMGEBZDDI-UHFFFAOYSA-N5415-44-11,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione210.1932.83e+01 g/l-0.49-0.87InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C-5.6703486596067158.463980111537293CaffeineShow Entry
1-cyano-2,3-epithiopropane   2-(thiiran-2-yl)acetonitrilePHUB002338239699.014270339C4H5NSN-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available(+-)-ThIIraneacetonitrile; 1-Cyano-2,3-epithiopropane; 3,4-Epithiobutanenitrile; CETP; ThiiraneacetonitrileBKIZJNMVTRYGSW-UHFFFAOYSA-N58130-93-12-(thiiran-2-yl)acetonitrile99.151.14e+01 g/l0.70-0.94InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2N#CCC1CS1Common cabbageN-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteineShow Entry
N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine Not AvailablePHUB0023392397310.04795597C10H18N2O3S3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableYFSVKZLSYUUTEW-QMMMGPOBSA-N(2R)-2-[(1-hydroxyethylidene)amino]-3-({[3-(methylsulfanyl)propyl]thio(carbonoimidyl)}sulfanyl)propanoic acid310.457.06e-02 g/l1.38-3.64InChI=1S/C10H18N2O3S3/c1-7(13)12-8(9(14)15)6-18-10(16)11-4-3-5-17-2/h8H,3-6H2,1-2H3,(H,11,16)(H,12,13)(H,14,15)/t8-/m0/s1[H][C@@](CSC(S)=NCCCSC)(N=C(C)O)C(O)=O4.7360217658424653.6274181785767981-cyano-2,3-epithiopropane / EpithionitrileShow Entry
1-methylxanthine 1-methyl-3,7-dihydropurine-2,6-dionePHUB0023402398166.049075449C6H6N4O2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)1-Methyl-1H-purine-2,6(3H,7H)-dione; 2-hydroxy-1-methyl-6,9-dihydro-1H-purin-6-oneMVOYJPOZRLFTCP-UHFFFAOYSA-N6136-37-41-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione166.141.17e+01 g/l-0.46-1.15InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)CN1C(=O)NC2=C(NC=N2)C1=O-0.7197356564938117.9132640686813565Caffeine / Theobromine / Theophylline / Cocoa purines / Coffee purinesShow Entry
3-methylhistidine (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acidPHUB0023422400169.085126606C7H11N3O2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmino acid metabolitesNot Available(S)-2-Amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid; 3-Methyl-L-histidine; H-His(3-Me)-OH; L-3-MethylhistidineJDHILDINMRGULE-LURJTMIESA-N368-16-1(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid169.1846.93e+00 g/l-2.89-1.39InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1[H][C@](N)(CC1=CN=CN1C)C(O)=O9.4061551387024971.9164297170788513L-HistidineShow Entry
L-Histidine (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acidPHUB0023432401155.069476542C6H9N3O2N-containing compoundsAmino acidsNot AvailableNot AvailableNot AvailableNot Available(S)-1H-Imidazole-4-alanine; Histidine; Histidine, L isomer; Histidine, L-isomer; L-Histidine; L-isomer HistidineHNDVDQJCIGZPNO-YFKPBYRVSA-N71-00-1(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid155.1576.20e+01 g/l-3.09-0.40InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1[H][C@](N)(CC1=CN=CN1)C(O)=O9.4371374649223051.849972676704367Green bean3-methylhistidineShow Entry
3,4-dimethyl-2,5-furandione   3,4-dimethylfuran-2,5-dionePHUB0023452403126.031694053C6H6O3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available2,3-Dimethylmaleic anhydride; 3,4-dimethylfuran-2,5-dione; Dimethylmaleic anhydrideMFGALGYVFGDXIX-UHFFFAOYSA-N766-39-2dimethyl-2,5-dihydrofuran-2,5-dione126.1115.42e+01 g/l0.62-0.37InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3CC1=C(C)C(=O)OC1=O-6.830130790436196Robusta coffeeShow Entry
5-hydroxypyrazine-2-carboxylic acid 6-oxo-1H-pyrazine-3-carboxylic acidPHUB0023462404140.022191997C5H4N2O3Not AvailableNot AvailableNot AvailableN-containing compoundsN-containing compound metabolitesNot Available5-hydroxypyrazine-2-carboxylic acid; 5-OHPA; 5-oxo-4,5-dihydropyrazine-2-carboxylic acidCGQFCIHUUCMACC-UHFFFAOYSA-N34604-60-95-oxo-4,5-dihydropyrazine-2-carboxylic acid140.0981.11e+01 g/l-1.11-1.10InChI=1S/C5H4N2O3/c8-4-2-6-3(1-7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)OC(=O)C1=CNC(=O)C=N1-6.0414892585786062.5071270551775195MethylpyrazineShow Entry
Methylpyrazine 2-methylpyrazinePHUB002347240594.053098201C5H6N2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2-Methyl-1,4-diazine; 2-Methyl-pyrazine; 2-Methylpyrazine; Methyl-pyrazine; Pyrazine, 2-methyl-CAWHJQAVHZEVTJ-UHFFFAOYSA-N109-08-02-methylpyrazine94.1173.35e+02 g/l0.190.55InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3CC1=CN=CC=N11.422576981972182Coffee5-hydroxypyrazine-2-carboxylic acidShow Entry
2,5-dimethylpyrazine Not AvailablePHUB0023492407108.068748266C6H8N2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2,5-Dimethyl-1,4-diazine; 2,5-Dimethyl-pyrazine; 2,5-Dimethylparadiazine; 2,5-Dimethylpiazine; 2,5-DMeP; 2,5-DMPLCZUOKDVTBMCMX-UHFFFAOYSA-N123-32-02,5-dimethylpyrazine108.1441.84e+02 g/l0.620.23InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3CC1=CN=C(C)C=N11.5864940624182495Coffee5-methylpyrazine-2-carboxylic acidShow Entry
6-methylpyrazine-2-carboxylic acid   Not AvailablePHUB0023502408138.042927441C6H6N2O2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesNot Available6-MePAYDSUJIRXXROKQG-UHFFFAOYSA-N6-methylpyrazine-2-carboxylic acid138.1261.18e+01 g/l-0.42-1.07InChI=1S/C6H6N2O2/c1-4-2-7-3-5(8-4)6(9)10/h2-3H,1H3,(H,9,10)CC1=NC(=CN=C1)C(O)=O3.6716763603802410.3655617435313651Show Entry
2,6-dimethylpyrazine 2,6-dimethylpyrazinePHUB0023512409108.068748266C6H8N2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available2,6-Dimethyl-1,4-diazine; 2,6-Dimethyl-pyrazine; 2,6-DMePHJFZAYHYIWGLNL-UHFFFAOYSA-N108-50-92,6-dimethylpyrazine108.1441.83e+02 g/l0.630.23InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3CC1=CN=CC(C)=N12.137536803906645Coffee6-methylpyrazine-2-carboxylic acidShow Entry
cyclo(pro-val) (3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dionePHUB0023522410196.121177763C10H16N2O2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Availablecyclo(L-Pro-L-Val); cyclo(prolyl-valyl)XLUAWXQORJEMBD-UHFFFAOYSA-N2854-40-23-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione196.259.31e+01 g/l-0.23-0.32InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)CC(C)C1NC(=O)C2CCCN2C1=O-3.492589017996899711.368425178741195Cocoa / CoffeeShow Entry
Pipecolic acid piperidine-2-carboxylic acidPHUB0023532411129.078978598C6H11NO2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmino acid metabolitesNot AvailableDihydrobaikiane; DL-Homoproline; Pipecolate; Pipecolic acid; pipecolic acid hydrochloride, (+-)-isomer; Pipecolinate; piperidine-2-carboxylic acidHXEACLLIILLPRG-UHFFFAOYSA-N535-75-1piperidine-2-carboxylic acid129.1591.58e+02 g/l-2.170.09InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)OC(=O)C1CCCCN110.3880334903662882.063103444066461LysineShow Entry
Lysine (2S)-2,6-diaminohexanoic acidPHUB0023542412146.105527699C6H14N2O2N-containing compoundsAmino acidsNot AvailableNot AvailableNot AvailableNot AvailableL Lysine; Lysine Acetate; Lysine HydrochlorideKDXKERNSBIXSRK-YFKPBYRVSA-N56-87-1(2S)-2,6-diaminohexanoic acid146.191.05e+02 g/l-3.76-0.14InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1[H][C@](N)(CCCCN)C(O)=O10.288061623041542.7382862451336982Common beanPipecolic acidShow Entry
Dimethylglycine 2-(dimethylamino)acetic acidPHUB0023552413103.063328534C4H9NO2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmino acid metabolitesNot Available2-(dimethylamino)acetic acid; dimethylamino acetic acid; dimethylglycine; DMG; N-Methylsarcosine; N,-N-dimethyl glycine; N,N-dimethyglycine; N,N-dimethylglycineFFDGPVCHZBVARC-UHFFFAOYSA-N1118-68-92-(dimethylamino)acetic acid103.1219.39e+02 g/l-1.700.96InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)CN(C)CC(O)=O9.6916002779784291.8808127451470076GlycineShow Entry
Glycine 2-aminoacetic acidPHUB002356241475.032028405C2H5NO2N-containing compoundsAmino acidsNot AvailableNot AvailableNot AvailableNot AvailableDHMQDGOQFOQNFH-UHFFFAOYSA-N25718-94-92-aminoacetic acid75.0675.52e+02 g/l-3.340.87InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)NCC(O)=O9.2403416605836452.3074568824727404Common beanDimethylglycineShow Entry
N-caproylhistamine glucuronide Not AvailablePHUB0023572415Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedHmC6-GlcAN-caproylhistamineShow Entry
N-caproylhistidinol glucuronide Not AvailablePHUB0023582416Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedHlC6-GlcAN-caproylhistidinolShow Entry
Mesifurane sulfate Not AvailablePHUB0023592417C7H10O6SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available4-methoxy-2,5-dimethyluran-3-oneMesifuraneShow Entry
Mesifurane  4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-onePHUB0023602418142.062994182C7H10O3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available2,5-Dimethyl 4-methoxy furan-3-one; 2,5-Dimethyl-4-methoxy-2,3-dihydro-3-furanone; 2,5-Dimethyl-4-methoxy-3(2H)-furanone; 3(2H)-Furanone, 2,5-dimethyl-4-methoxy; 4-Methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one; 4-Methoxy-2,5-dimethyl-3(2H)-furanone; 4-Methoxy-2,5-dimethylfuran-3(2H)-one; O-MethylfuraneolSIMKGHMLPVDSJE-UHFFFAOYSA-N4077-47-84-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one142.1541.52e+02 g/l0.430.03InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3COC1=C(C)OC(C)C1=O-4.6561718915535469.08956016534835StrawberryMesifurane sulfateShow Entry
Malvidin glucuronide (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidPHUB0023612419507.113317221C23H23O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion glucuronide; Malvidin-3-beta-GlucuronideUYZBTMBWXANOMA-VLXBDIDVSA-O3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium507.4234.66e-01 g/l1.21-3.07InChI=1S/C23H22O13/c1-32-13-3-8(4-14(33-2)16(13)26)20-15(7-10-11(25)5-9(24)6-12(10)34-20)35-23-19(29)17(27)18(28)21(36-23)22(30)31/h3-7,17-19,21,23,27-29H,1-2H3,(H3-,24,25,26,30,31)/p+1/t17-,18-,19+,21-,23+/m0/s1[H][C@@]1(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C(OC)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.6868306520486783.2870431440665975MalvidinShow Entry
Esculeogenin B sulfate Not AvailablePHUB0023622420527.291673967C27H45NO7SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesSaponins (parent, host and microbial metabolites)AWWSLWMXUMVOEI-UATOUQEKSA-N[(5S,7S,10S,14S,16S,20S)-22-hydroxy-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosan-7-yl]oxidanesulfonic acid527.721.89e-02 g/l0.77-4.44InChI=1S/C27H45NO7S/c1-15-23-22(34-27(30)12-16(14-29)13-28-24(15)27)11-21-19-5-4-17-10-18(35-36(31,32)33)6-8-25(17,2)20(19)7-9-26(21,23)3/h15-24,28-30H,4-14H2,1-3H3,(H,31,32,33)/t15-,16-,17-,18-,19?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1[H][C@@]12CCC3C4CC5OC6(O)C[C@H](CO)CNC6([H])[C@@H](C)C5[C@@]4(C)CCC3[C@@]1(C)CC[C@@H](C2)OS(O)(=O)=O9.03879938735309-1.3307164212429314Esculeogenin BShow Entry
Hydroxyesculeogenin B Not AvailablePHUB0023632421463.329773553C27H45NO5Not AvailableNot AvailableNot AvailableTerpenoid metabolitesTriterpenoid metabolitesMiscelleanous triterpenoid metabolitesNISCSSVINATNQS-PIUBENDCSA-N(5S,7S,10R,14S,16S,20S)-10,20-bis(hydroxymethyl)-14,16-dimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosane-7,22-diol463.6591.95e-02 g/l1.58-4.38InChI=1S/C27H45NO5/c1-15-23-22(33-27(32)11-16(13-29)12-28-24(15)27)10-21-19-4-3-17-9-18(31)5-8-26(17,14-30)20(19)6-7-25(21,23)2/h15-24,28-32H,3-14H2,1-2H3/t15-,16-,17-,18-,19?,20?,21?,22?,23?,24?,25-,26+,27?/m0/s1[H][C@@]12CCC3C4CC5OC6(O)C[C@H](CO)CNC6([H])[C@@H](C)C5[C@@]4(C)CCC3[C@@]1(CO)CC[C@H](O)C29.03879938739721211.510078933225062Esculeogenin BShow Entry
Esculeogenin B (1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosane-7,22-diolPHUB0023642422447.334858933C27H45NO4TerpenoidsTriterpenoidsMiscellaneous triterpenoidsNot AvailableNot AvailableNot Available(5alpha,22S,23R,25S)-22,26-epimino-16beta,23-epoxy-3beta,23,27-trihydroxycholestaneAGNQTDBSAUJBFO-JCEQVCBNSA-N(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosane-7,22-diol447.661.09e-02 g/l2.63-4.62InChI=1S/C27H45NO4/c1-15-23-22(32-27(31)12-16(14-29)13-28-24(15)27)11-21-19-5-4-17-10-18(30)6-8-25(17,2)20(19)7-9-26(21,23)3/h15-24,28-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@]([H])(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@]1([H])NC[C@@]([H])(CO)C[C@@]1(O)O29.03879938735200611.51007893322491TomatoEsculeogenin B sulfate / Hydroxyesculeogenin BShow Entry
Tangutorid E glucuronide Not AvailablePHUB0023652423Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesMiscellaneous alkaloid metabolitesTan E-GlcATangutorid EShow Entry
Tangutorid F glucuronide Not AvailablePHUB0023662424Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesMiscellaneous alkaloid metabolitesTan F-GlcATangutorid FShow Entry
Tangutorid E  (1-(1′,3′,4′,5′-tetrahydroxypent-1′-yl)-9H-pyrido[3,4-b]indol)PHUB0023672425286.131742448C16H18N2O3N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableTan E; Tan E/FVXZSUVLXDTUJAO-UHFFFAOYSA-N1-{9H-pyrido[3,4-b]indol-1-yl}pentane-1,3,4-triol286.3311.26e+00 g/l1.13-2.36InChI=1S/C16H18N2O3/c1-9(19)13(20)8-14(21)16-15-11(6-7-17-16)10-4-2-3-5-12(10)18-15/h2-7,9,13-14,18-21H,8H2,1H3[H]C([H])(C(O)C1=NC=CC2=C1NC1=CC=CC=C21)C([H])(O)C([H])(C)O4.80774019192782212.749947477927961TomatoTangutorid E glucuronideShow Entry
Tangutorid F (1-(1′,3′,4′,5′-tetrahydroxypent-1′-yl)-9H-pyrido[3,4-b]indol)PHUB0023682426286.131742448C16H18N2O3N-containing compoundsAlkaloidsMiscellaneous alkaloidsNot AvailableNot AvailableNot AvailableTan F; TanF/EVXZSUVLXDTUJAO-UHFFFAOYSA-N1-{9H-pyrido[3,4-b]indol-1-yl}pentane-1,3,4-triol286.3311.26e+00 g/l1.13-2.36InChI=1S/C16H18N2O3/c1-9(19)13(20)8-14(21)16-15-11(6-7-17-16)10-4-2-3-5-12(10)18-15/h2-7,9,13-14,18-21H,8H2,1H3[H]C([H])(C(O)C1=NC=CC2=C1NC1=CC=CC=C21)C([H])(O)C([H])(C)O4.80774019192782212.749947477927961TomatoTangutorid F glucuronideShow Entry
N-caprylhistidinol glucuronide Not AvailablePHUB0023692427Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedHlC8-GlcAN-caprylhistidinolShow Entry
7-oxo-11-Dodecenoic acid 7-oxododec-11-enoic acidPHUB0023712429212.141244504C12H20O3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available7-oxo-11-Dodecenoic acidCDSFEDLMFNBDBT-UHFFFAOYSA-N54921-60-77-oxododec-11-enoic acid212.2892.22e-01 g/l2.81-2.98InChI=1S/C12H20O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h2H,1,3-10H2,(H,14,15)OC(=O)CCCCCC(=O)CCCC=C-7.3471794378275254.5504497928884655Celery stalks7-oxo-11-dodecenoic acid glucuronideShow Entry
Valencic acid glucuronide Not AvailablePHUB0023722430C18H22O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid glucuroonideValencic acidShow Entry
Valencic acid 4-(3-methylbut-2-enoxy)benzoic acidPHUB0023732431206.094294311C12H14O3PolyphenolsPhenolic acidsMiscellaneous phenolic acidsNot AvailableNot AvailableNot Available4-(3-Methyl-but-2-enyloxy)-benzoic acid; 4-(3-methylbut-2-enoxy)benzoic acid; 4-prenyloxybenzoic acid; p-[(3-methyl-2-butenyl)oxy]benzoic acidKLZJDQVTNOMAKU-UHFFFAOYSA-N28090-15-54-[(3-methylbut-2-en-1-yl)oxy]benzoic acid206.2413.60e-01 g/l2.87-2.76InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)CC(C)=CCOC1=CC=C(C=C1)C(O)=O-4.88071827736093864.357170627380259Celery stalksValencic acid glucuronide / Valencic acid sulfateShow Entry
N-caprylhistamine glucuronide Not AvailablePHUB0023752433Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedHmC8-GlcAN-caprylhistamineShow Entry
Petunidin glucuronide   Not AvailablePHUB0023762434C22H21O13PolyphenolsFlavonoidsAnthocyanins(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)Myrtillidin glucuronide; Petunidin 3-O-glucuronideBlueberryShow Entry
Delphinidin glucuronide Not AvailablePHUB0023772435C21H19O13Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)Delfinidol glucuronideDelphinidinShow Entry
S-Methyl cysteine   (2R)-2-amino-3-methylsulfanylpropanoic acidPHUB0023782436135.035399708C4H9NO2SN-containing compoundsAmino acidsNot AvailableN-containing compound metabolitesAmino acid metabolitesNot Available(R)-2-amino-3-(methylthio)propanoic acid; 3-(methylthio)-L-alanine; H-Cys(Me)-OH; L-Methylcysteine; Methylcysteine; S-methyl-l-cys; S-Methyl-L-cysteineIDIDJDIHTAOVLG-VKHMYHEASA-N1187-84-4(2R)-2-amino-3-(methylsulfanyl)propanoic acid135.186.58e+01 g/l-2.21-0.31InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1[H][C@](N)(CSC)C(O)=O9.1463840264988972.4449295067998698Show Entry
cyclo(ser-tyr) (3S,6S)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dionePHUB0023812439250.095356939C12H14N2O4N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableCyclo(-L-Ser-L-Tyr); Cyclo(D-seryl-L-tyrosyl); Cyclo(seryltyrosyl); Cyclo(seryltyrosyl)CHYMARRIVIIBNV-UWVGGRQHSA-N21754-31-4(3S,6S)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-3,6-dihydropyrazine-2,5-diol250.2544.48e-01 g/l-0.06-2.75InChI=1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/t9-,10-/m0/s1[H][C@@]1(CO)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C1O4.6891128086805951.8873929441279054Show Entry
3,5-diiodo-L-thyronine (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acidPHUB0023822440524.8934C15H13I2NO4Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmino acid metabolitesNot Available3,5-Diiodothyronine (VAN); L-3,5-Diiodothyronine; L-Tyrosine, O-(4-hydroxyphenyl)-3,5-diiodo-ZHSOTLOTTDYIIK-ZDUSSCGKSA-N1041-01-6(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid525.0815.23e-02 g/l0.45-4.00InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1[H][C@](N)(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O9.2324615700601850.3317196589453075Show Entry
N-acetylalliin (2R)-2-acetamido-3-[(S)-prop-2-enylsulfinyl]propanoic acidPHUB0023832441219.056529077C8H13NO4SNot AvailableNot AvailableNot AvailableN-containing compound metabolitesAmino acid metabolitesNot AvailableN-acetyl-3-[(S)-prop-2-ene-1-sulfinyl]-L-alanineCCCNUHFRBBIFHO-WJWGPLDTSA-N(2R)-2-[(1-hydroxyethylidene)amino]-3-[(S)-prop-2-ene-1-sulfinyl]propanoic acid219.261.30e+01 g/l-0.02-1.23InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-,14-/m0/s1[H][C@@](C[S@@](=O)CC=C)(N=C(C)O)C(O)=O0.82232880540114233.5453989598068314Show Entry
S-methyl-3(methylthio)thiopropionate S-methyl 3-methylsulfanylpropanethioatePHUB0023842442150.01730729C5H10OS2Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available3-(Methylthio)propanethioic acid S-methyl este; Propanethioic acid, 3-(methylthio)-, S-methyl ester; S-methyl 3-(methylthio)-thiopropionateVSKKFAQGKLLSML-UHFFFAOYSA-N42919-65-31,3-bis(methylsulfanyl)propan-1-one150.253.07e+00 g/l1.09-1.69InChI=1S/C5H10OS2/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3CSCCC(=O)SC-6.0518248840891795Show Entry
S-methyl-thioacrylate S-methyl prop-2-enethioatePHUB0023852443102.013935987C4H6OSNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available2-Propenethioic acid, S-methyl ester; 2-Propenethioic acid, S-methyl ester; S-Methyl 2-propenethioate; thioacrylic acid S-methyl esterPSJMMTZCYKGHJA-UHFFFAOYSA-N5883-16-91-(methylsulfanyl)prop-2-en-1-one102.156.54e+00 g/l0.52-1.19InChI=1S/C4H6OS/c1-3-4(5)6-2/h3H,1H2,2H3CSC(=O)C=C-5.8906359860207305Show Entry
Hydroxytyrosol acetate sulfate (2-acetylperoxysulfonylperoxy-2-oxoethyl) 2-amino-3-(2,3,4-trihydroxyphenyl)propanoatePHUB0023862444425.026410721C13H15NO13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metaboliteshydroxytyrosol acetate sulphateJLMHVOFXVNOVCX-UHFFFAOYSA-N2-{[(acetylperoxy)sulfonyl]peroxy}-2-oxoethyl 2-amino-3-(2,3,4-trihydroxyphenyl)propanoate425.328.07e-01 g/l1.16-2.72InChI=1S/C13H15NO13S/c1-6(15)24-26-28(21,22)27-25-10(17)5-23-13(20)8(14)4-7-2-3-9(16)12(19)11(7)18/h2-3,8,16,18-19H,4-5,14H2,1H3CC(=O)OOS(=O)(=O)OOC(=O)COC(=O)C(N)CC1=C(O)C(O)=C(O)C=C16.6110011986013128.85658956370022Hydroxytyrosol / Virgin olive oil Secoiridoids / Olive oil (Poly)phenolsShow Entry
Hydroxytyrosol 3'-sulfate [2-hydroxy-5-(2-hydroxyethyl)phenyl] hydrogen sulfatePHUB0023872445234.019809216C8H10O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolitesHydroxytyrosol 3'-sulfuric acid; Hydroxytyrosol 3'-sulphuric acidBZTHVCCNFBAISK-UHFFFAOYSA-N[2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid234.224.78e+00 g/l-1.21-1.69InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1-2.416837994457273-2.18675415268852373'-Hydroxytyrosol / HydroxytyrosolShow Entry
Hydroxytyrosol 4'-sulfate [2-hydroxy-4-(2-hydroxyethyl)phenyl] hydrogen sulfatePHUB0023882446234.019809216C8H10O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolites[2-hydroxy-4-(2-hydroxyethyl)phenyl] hydrogen sulfate; Hydroxy Tyrosol 4-Sulfate; Hydroxy Tyrosol 4-SulfateVNPXBLBTQUFCHO-UHFFFAOYSA-N425408-51-1[2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid234.224.59e+00 g/l-1.19-1.71InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)OCCC1=CC(O)=C(OS(O)(=O)=O)C=C1-2.4306243104442027-2.1855462663933127HydroxytyrosolShow Entry
Tyrosol glucuronide (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acidPHUB0023892447314.10016754C14H18O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolites4-(beta-D-Glucopyranuronosyloxy)benzeneethanolHEIHXCBRTPYOMU-BYNIDDHOSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid314.291.26e+01 g/l-0.88-1.40InChI=1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1[H][C@@]1(OC2=CC=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-2.40440693303926523.2753484531610715TyrosolShow Entry
Hydroxytyrosol 4'-glucuronide (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acidPHUB0023902448330.09508216C14H18O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesMiscellaneous polyphenol metabolites3-Hydroxy-4-(beta-D-glucopyranuronosyloxy)benzeneethanolJMDNSUMWVYKARS-BYNIDDHOSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid330.2891.54e+01 g/l-0.79-1.33InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1[H][C@@]1(OC2=C(O)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-2.41330227723881133.0845301171753214HydroxytyrosolShow Entry
Hydroxytyrosol 3'-glucuronide (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acidPHUB0023912449330.09508216C14H18O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolites2-(beta-D-Glucopyranuronosyloxy)-4-(2-hydroxyethyl)phenol; 4'-hydroxytyrosol-3'-glucuronideCPHMFZSEPDNJAZ-BYNIDDHOSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid330.2891.70e+01 g/l-0.82-1.29InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1[H][C@@]1(OC2=C(O)C=CC(CCO)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-2.41138975089893843.1720038770580463'-Hydroxytyrosol / HydroxytyrosolShow Entry
Asparaginyl valine 2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acidPHUB0023922450231.121906039C9H17N3O4Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmino acid metabolitesNot AvailableAsn-Val; Asp-Val; asparaginylvaline; asparagylvalineKWBQPGIYEZKDEG-UHFFFAOYSA-N2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-methylbutanoic acid231.2527.64e-01 g/l-2.94-2.48InChI=1S/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16)CC(C)C(N=C(O)C(N)CC(O)=N)C(O)=O13.069512363713935-1.019142300397396Show Entry
N-carbamoyl-2-amino-2-(4-hydroxyphenyl) acetic acid 2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acidPHUB0023932451210.06405681C9H10N2O4Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmino acid metabolitesNot Available2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid; alpha-((aminocarbonyl)amino)-4-hydroxy-; Benzeneacetic acid; N-carbamoyl-2-(p-hydroxyphenyl)glycine; p-hydroxyphenylhydantoic acidGSHIDXLOTQDUAV-UHFFFAOYSA-N72500-37-92-[(C-hydroxycarbonimidoyl)amino]-2-(4-hydroxyphenyl)acetic acid210.1894.37e-01 g/l0.14-2.68InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)OC(=N)NC(C(O)=O)C1=CC=C(O)C=C114.089786630165063-1.3930752769571533Show Entry
2,6-dimethyl-2-(2-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran 2-(2,6-dimethyl-3,4-dihydrochromen-2-yl)ethanolPHUB0023942452206.13067982C13H18O2Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available2,6-Dimethyl-3,4-dihydro-2H-1-benzopyran-2-ethanolXYPZIMJRPNTDRA-UHFFFAOYSA-N2-(2,6-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol206.2852.40e-01 g/l2.88-2.93InChI=1S/C13H18O2/c1-10-3-4-12-11(9-10)5-6-13(2,15-12)7-8-14/h3-4,9,14H,5-8H2,1-2H3CC1=CC2=C(OC(C)(CCO)CC2)C=C1-2.413663659055057315.880512896536219Show Entry
2-aminophenol sulfate (2-aminophenyl) hydrogen sulfatePHUB0023952453189.009578883C6H7NO4SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available(2-aminophenyl) hydrogen sulfate; (2-aminophenyl)oxidanesulfonic acid; 2-aminophenol hydrogen sulfate; 2-aminophenyl hydrogen sulfate; Anilinbisulfat; o-aminophenol hydrogen sulfate; Phenol, 2-amino-, 1-(hydrogen sulfate); sulfuric acid mono-(2-aminophenyl ester)VSTZVCJQGSLNLL-UHFFFAOYSA-N40712-56-9(2-aminophenyl)oxidanesulfonic acid189.195.60e+00 g/l-1.32-1.53InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)NC1=CC=CC=C1OS(O)(=O)=O2.5052670421808143-2.9103730806498582Show Entry
Ergothioneine   (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoatePHUB0023962454229.088497909C9H15N3O2SN-containing compoundsAmino acidsNot AvailableN-containing compound metabolitesAmino acid metabolitesNot Available2 Thiol L histidine betaine; 2-Thiol-L-histidine-betaine; Ergothioneine; ThioneineSSISHJJTAXXQAX-ZETCQYMHSA-N497-30-3(2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate229.35.94e-02 g/l-1.72-3.68InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O3.489266415614524Show Entry
N-acetyl-S-(N-allylthiocarbamoyl)cysteine (2R)-2-acetamido-3-(prop-2-enylcarbamothioylsulfanyl)propanoic acidPHUB0023972455262.044584667C9H14N2O3S2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableAc-ATC-Cys; N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine; N-acetyl-S-(N-allylthiocarbamoyl)cysteineDJFUZUUKZXAXBZ-ZETCQYMHSA-N87321-45-7(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(prop-2-en-1-yl)thio(carbonoimidyl)]sulfanyl}propanoic acid262.341.09e-01 g/l1.44-3.38InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1[H][C@@](CSC(S)=NCC=C)(N=C(C)O)C(O)=O4.1979514287349613.478116886840123Show Entry
3,5-dihydroxycinnamic acid (E)-3-(3,5-dihydroxyphenyl)prop-2-enoic acidPHUB0023982456180.042258738C9H8O4Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3-(3,5-Dihydroxyphenyl)-2-propenoic acidMFFCZSWTQMCKFP-OWOJBTEDSA-N127791-54-2(2E)-3-(3,5-dihydroxyphenyl)prop-2-enoic acid180.1591.45e+00 g/l1.47-2.10InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1+[H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C(O)=O-5.6785511467900863.4426032705138113-(3,5-Dihydroxyphenyl)propanoic acidShow Entry
Tetrahydrothiophene ThiolanePHUB002399245788.034671432C4H8SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Availabletetrahydrothiophene; THT, thiopheneRAOIDOHSFRTOEL-UHFFFAOYSA-N110-01-0thiolane88.173.41e+00 g/l1.78-1.41InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2C1CCSC1Show Entry
5-hexadecyl-1,3-Benzenediol 5-hexadecylbenzene-1,3-diolPHUB0024002458334.287180464C22H38O2Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available1,3-Benzenediol, 5-hexadecyl-; 5-HexadecylresorcinolFYXJKENJKALVIL-UHFFFAOYSA-N84765-48-05-hexadecylbenzene-1,3-diol334.5442.40e-04 g/l8.50-6.15InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(24)18-20/h17-19,23-24H,2-16H2,1H3CCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Show Entry
N-(2-furoyl)glycine   2-(furan-2-carbonylamino)acetic acidPHUB0024012459169.037507709C7H7NO4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailablefuroylglycineKSPQDMRTZZYQLM-UHFFFAOYSA-N5657-19-22-[(furan-2-yl)formamido]acetic acid169.1368.76e+00 g/l0.10-1.29InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)OC(=O)CNC(=O)C1=CC=CO1-2.96942707635589053.342943262402008Show Entry
Cyclo(isoleucyl-prolyl) (3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dionePHUB0024022460210.136827828C11H18N2O2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableCyclo L-Pro-L-Ile; Cyclo L-Pro-L-Ile (Fr. 1-5); Cyclo(Ile-Pro-); cyclo(isoleucyl-prolyl)ZDACRNZBFJOLTC-CIUDSAMLSA-N(3S,8aS)-3-[(2S)-butan-2-yl]-1-hydroxy-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one210.2774.48e+00 g/l0.86-1.67InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C1=O1.48713351016465864.792985423959998Show Entry
3,7 dimethyluric acid 3,7-dimethyl-9H-purine-2,6,8-trionePHUB0024032461196.059640134C7H8N4O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione; 3,7-Dimethyl-2,6,8-trihydroxypurine; 3,7-dimethylate; 3,7-Dimethylate; 3,7-DMU; 3,7-DMU; 7-DimethylateHMLZLHKHNBLLJD-UHFFFAOYSA-N13087-49-53,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione196.1669.62e+00 g/l-0.61-1.31InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)CN1C(=O)NC2=C1C(=O)NC(=O)N2C-6.0246802787216638.12966218404884TheobromineShow Entry
5-acetyl-amino-6-amino-3-methyluracil N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamidePHUB0024042462198.075290198C7H10N4O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamidePOQOTWQIYYNXAT-UHFFFAOYSA-N19893-78-8N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide198.1822.50e+00 g/l-1.05-1.90InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)CN1C(=O)NC(N)=C(NC(C)=O)C1=O-4.5115944581081129.756465524292572CaffeineShow Entry
5-acetylamino-6-formylamino-3-methyluracil N-(6-formamido-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamidePHUB0024052463226.070204818C8H10N4O4Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)5-acetamido-6-formamido-3-methyluracil; AFMU; N-(6-formamido-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamideRDZNZFGKEVDNPK-UHFFFAOYSA-N85438-96-6N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide226.1925.34e-01 g/l-0.74-2.63InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O-5.7472018819803139.024399309758753Caffeine / Cocoa purinesShow Entry
Paraxanthine   1,7-dimethyl-3H-purine-2,6-dionePHUB0024062464180.064725514C7H8N4O2N-containing compoundsAlkaloidsPurines and pyrimidinesN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)1,7-dimethyl-Xanthine; 1,7-Dimethylxanthine; p-XanthineQUNWUDVFRNGTCO-UHFFFAOYSA-N611-59-61,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione180.1679.13e+00 g/l-0.63-1.30InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)CN1C=NC2=C1C(=O)N(C)C(=O)N2-1.101557875095371410.909494476174363ParaxanthineShow Entry
nootkatone 13,14-diol glucuronide Not AvailablePHUB0024092467C15H22O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableShow Entry
Dimethylamine Not AvailablePHUB002412247045.057849229C2H7NNot AvailableNot AvailableNot AvailableN-containing compound metabolitesAmine metabolitesNot Availabledi-methylamine; DMA; N-Methylmethanamine; N,N-DimethylamineROSDSFDQCJNGOL-UHFFFAOYSA-Ndimethylamine45.085InChI=1S/C2H7N/c1-3-2/h3H,1-2H3CNC10.522579829086101Show Entry
2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one glucuronide Not AvailablePHUB0024132471C15H17NO10Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available2-Hydroxy-7-methoxy-1,4-benzoxazin-3-oneShow Entry
N-(2hydroxyphenyl) acetamide glucuronide Not AvailablePHUB0024142472Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
Hexahydrolactucin glucuronide Not AvailablePHUB0024152473C21H30O11Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableHexahydrolactucin / 11β,13-dihydrolactucinShow Entry
Hexahydrolactucin Not AvailablePHUB0024162474C15H22O5Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableLettuce11β,13-dihydrolactucinShow Entry
Hexahydrolactucin sulfate Not AvailablePHUB0024172475C15H22O8SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableHexahydrolactucin / 11β,13-dihydrolactucinShow Entry
Tetrahydrolactucin-glucuronide Not AvailablePHUB0024182476C21H28O11Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableTetrahydrolactucin / 11β,13-dihydrolactucinShow Entry
Tetrahydrolactucin sulfate Not AvailablePHUB0024192477C15H20O8SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableTetrahydrolactucin / 11β,13-dihydrolactucinShow Entry
Tetrahydrolactucin Not AvailablePHUB0024202478C15H20O5Terpenoid metabolitesSesquiterpenoid metabolitesNot AvailableNot AvailableNot AvailableNot AvailableLettuceTetrahydrolactucin-glucuronide / Tetrahydrolactucin sulfateShow Entry
Tetrahydrolactucopicrin Not AvailablePHUB0024212479C23H26O7Terpenoid metabolitesSesquiterpenoid metabolitesNot AvailableNot AvailableNot AvailableNot AvailableLettuceTetrahydrolactucopicrin glucuronideShow Entry
Tetrahydrolactucopicrin glucuronide Not AvailablePHUB0024222480C29H34O13Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableTetrahydrolactucopicrin / 11beta,13-dihydrolactucopicrinShow Entry
Feruloylquinic acid glucuronide Not AvailablePHUB0024232481C23H28O15Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsFeruloylquinic acidShow Entry
Feruloylquinic acid 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylatePHUB0024242482368.110732224C17H20O9PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableMOKUYUICRPXHER-UHFFFAOYSA-N3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate368.3383.09e+00 g/l0.06-2.08InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-16(23)17(24)7-11(19)15(22)12(20)8-17/h2-6,11-12,15,18-20,22,24H,7-8H2,1H3COC1=C(O)C=CC(C=CC(=O)OC(=O)C2(O)CC(O)C(O)C(O)C2)=C1-3.2311208796397789.863915231912367CoffeeFeruloylquinic acid glucuronideShow Entry
5,3′,4′-trihydroxy-3-methoxy-6,7-methylendioxyflavone sulfate Not AvailablePHUB0024252483C17H12O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)Show Entry
Patuletin glucuronide sulfate-methyl Not AvailablePHUB0024262484C23H22O17SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)3,5,7,3',4'-Pentahydroxy-6-methoxyflavone glucuronide sulfate methyl; 6-O-Methylquercetagetin glucuronide sulfate methylShow Entry
Spinacetin sulfo-glucuronide Not AvailablePHUB0024272485C23H22O17SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone glucuronide sulfateShow Entry
2-hydroxy-1,4-benzoxazin-3-one sulfate Not AvailablePHUB0024282486C8H7NO6SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot Available(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid2-Hydroxy-1,4-benzoxazin-3-oneShow Entry
2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one sulfate Not AvailablePHUB0024292487C9H9NO7SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableShow Entry
Synephrine glucuronide Not AvailablePHUB0024302488C15H21NO8Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesMiscellaneous alkaloid metabolitesAnaleptin glucuronide; Oxedrine glucuronide; p-Synephrine glucuronide; Parasympatol glucuronide; Sympaethamine glucuronideSynephrineShow Entry
Synephrine hydrogen sulfate Not AvailablePHUB0024312489C9H14NO5SNot AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesMiscellaneous alkaloid metabolitesSynephrineShow Entry
2-thiothiazolidine-4-carboxylic acid (4R)-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acidPHUB0024322490162.976170753C4H5NO2S2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available(4R)-(-)-2-Thioxo-4-thiazolidinecarboxylic acid; (4R)-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid; (4R)-2-Thioxo-1,3-thiazolidine-4-carboxylic acid; Raphanusamic acidSQUOCHQOQMZGQP-REOHCLBHSA-N98169-56-3(4R)-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid163.212.64e+00 g/l0.94-1.79InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1[H][C@]1(CSC(S)=N1)C(O)=O0.43028578947598163.3899649321049816BroccoliGlucoraphanin / Sulforaphane / Broccoli glucosinolatesShow Entry
Calystegine B1   (1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrolPHUB0024332491175.084457903C7H13NO4N-containing compoundsAlkaloidsMiscellaneous alkaloidsN-containing compound metabolitesAlkaloid metabolitesMiscellaneous alkaloid metabolites(1R,2S,3R,5S,6R)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,6-TETROL; 8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol; Calystegine B(1)BQFFLYRIKODYEN-CXNFULCWSA-N127414-86-2(1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol175.1847.73e+02 g/l-1.910.64InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1[H][C@@]1(O)C[C@]2(O)N[C@@]1([H])C[C@@]([H])(O)[C@]2([H])O8.4779659512457412.169415574231909PotatoShow Entry
ethyl-1-(ethylthio)propyl disulfide Not AvailablePHUB0024342492196.041414037C7H16S3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available1-(ethyldisulfanyl)-1-ethylsulfanylpropane; Ethyl 1-(ethylthio)propyl disulfide; Ethyl 1-(ethylthio)propyl persulfideWWQMZZWQEKRNPT-UHFFFAOYSA-N183554-18-91-(ethyldisulfanyl)-1-(ethylsulfanyl)propane196.396.79e-02 g/l3.97-3.46InChI=1S/C7H16S3/c1-4-7(8-5-2)10-9-6-3/h7H,4-6H2,1-3H3CCSSC(CC)SCCRed wine / White wineShow Entry
Ferulic acid glucuronide Hydroxymethoxycinnamic acid glucuronidePHUB0024352493Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsFerulic acidShow Entry
Ferulic acid sulfate Hydroxymethoxycinnamic acid sulfatePHUB0024362494Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Entry
Caffeic acid glucuronide Hydroxycinnamic acid glucuronidePHUB0024372495Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsTomato (Poly)phenolsShow Entry
Caffeic acid sulfate Hydroxycinnamic acid sulfatePHUB0024382496Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsOlive oil (Poly)phenols / Coffee Chlorogenic acids / Oat (Poly)phenols / Tomato (Poly)phenols / Caffeic acidShow Entry
Methylferulic acid 4',3'-Dimethoxycinnamic acidPHUB0024392497Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acidsShow Entry
isoFeruloylglycine 4'-Methoxy-3'-hydroxycinnamoyl-glycinePHUB0024402498251.079372523C12H13NO5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsROFFPTNCRNGTKU-HWKANZROSA-N2-[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamido]acetic acid251.2383.99e-01 g/l1.58-2.80InChI=1S/C12H13NO5/c1-18-10-4-2-8(6-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+COC1=CC=C(\C=C\C(=O)NCC(O)=O)C=C1O-0.71054851735397613.314301700889211Rosemary tea (poly)phenols / Coffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
3-Caffeoylquinic acid lactone-sulfate 3-Caffeoylquinic acid lactone-sulfatePHUB0024412499Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acidsShow Entry
4-Caffeoylquinic acid lactone-sulfate 4-Caffeoylquinic acid lactone-sulfatePHUB0024422500Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acidsShow Entry
3-Caffeoylquinic acid-sulfate 3-Caffeoylquinic acid-sulfatePHUB0024432501Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acidsShow Entry
4-Caffeoylquinic acid-sulfate 4-Caffeoylquinic acid-sulfatePHUB0024442502Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acidsShow Entry
3,3'-Dimethoxyrosmarinic acid-4-glucuronide 3,3'-Dimethoxyrosmarinic acid-4-glucuronide PHUB0024452503564.147905582C26H28O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsQWLCNXJGAYZNNA-WFTSJXPJSA-N(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid564.4962.42e-01 g/l1.56-3.37InChI=1S/C26H28O14/c1-36-15-6-4-13(9-14(15)27)11-18(24(32)33)38-19(28)8-5-12-3-7-16(17(10-12)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)C=C1-3.68682797606383652.8597672452123315Rosemary tea (poly)phenols / Rosmarinic acidShow Entry
3'-Methoxyrosmarinic acid-4'-glucuronide 3'-Methoxyrosmarinic acid-4'-glucuronide PHUB0024462504550.132255517C25H26O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsQQXXOLVNYOBFIO-SZFBBADZSA-N(6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid550.4693.35e-01 g/l1.75-3.22InChI=1S/C25H26O14/c1-36-15-6-3-12(9-16(15)38-25-21(31)19(29)20(30)22(39-25)24(34)35)10-17(23(32)33)37-18(28)7-4-11-2-5-13(26)14(27)8-11/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19?,20?,21?,22?,25+/m0/s1COC1=C(O[C@@H]2OC(C(O)C(O)C2O)C(O)=O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)C=C1-3.68682797693413142.8462721532305855Rosemary tea (poly)phenols / Rosmarinic acidShow Entry
3',4-Dimethoxyrosmarinic acid 3',4-Dimethoxyrosmarinic acidPHUB0024482506388.115817604C20H20O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsWVIPLXKSOYZOJL-MOTZXUDYSA-N(2S)-3-(3-hydroxy-4-methoxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid388.3722.97e-02 g/l3.03-4.12InChI=1S/C20H20O8/c1-26-16-6-3-12(9-14(16)21)5-8-19(23)28-18(20(24)25)11-13-4-7-17(27-2)15(22)10-13/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+/t18-/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(OC)C=C2)C(O)=O)C=C1-4.58686413092693453.194158677999744Rosemary tea (poly)phenols / Rosmarinic acidShow Entry
3,4'-Dimethoxyrosmarinic acid-4-glucuronide 3,4'-Dimethoxyrosmarinic acid-4-glucuronidePHUB0024492507564.147905582C26H28O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsMVKONXXEUMPSKW-WFTSJXPJSA-N(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid564.4962.47e-01 g/l1.55-3.36InChI=1S/C26H28O14/c1-36-16-10-13(3-6-14(16)27)11-18(24(32)33)38-19(28)8-5-12-4-7-15(17(9-12)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)=C1-3.68682797606383652.8597680256817437Rosemary tea (poly)phenols / Rosmarinic acidShow Entry
3',4'-Dimethoxyphenylpropanoic acid 3',4'-Dimethoxyphenylpropanoic acidPHUB0024512509210.089208931C11H14O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsDihydrodimethoxycinnamic acidLHHKQWQTBCTDQM-UHFFFAOYSA-N3-(3,4-dimethoxyphenyl)propanoic acid210.2296.82e-01 g/l1.84-2.49InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)COC1=C(OC)C=C(CCC(O)=O)C=C1-4.5923377280595544.05127548403869Coffee Chlorogenic acidsShow Entry
3-Dihydroferuloylquinic acid 3-Dihydroferuloylquinic acidPHUB0024522510Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
5-Dihydroferuloylquinic acid 5-Dihydroferuloylquinic acidPHUB0024532511368.147117733C18H24O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsAXKVXNAEJCHSEK-BQUDOFGOSA-N(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[3-(3-methoxy-4-methylphenyl)propanoyl]oxy}cyclohexane-1-carboxylic acid368.3821.84e+00 g/l0.15-2.30InChI=1S/C18H24O8/c1-10-3-4-11(7-13(10)25-2)5-6-15(20)26-14-9-18(24,17(22)23)8-12(19)16(14)21/h3-4,7,12,14,16,19,21,24H,5-6,8-9H2,1-2H3,(H,22,23)/t12-,14-,16-,18+/m1/s1COC1=C(C)C=CC(CCC(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=C1-3.23181656736580753.4224792952928698Coffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
Dihydrocoumaroylquinic acid Dihydrocoumaroylquinic acidPHUB0024542512Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
3-Dihydrocaffeoylquinic acid 3-Dihydrocaffeoylquinic acidPHUB0024552513Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
4-Dihydrocaffeoylquinic acid 4-Dihydrocaffeoylquinic acidPHUB0024562514Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acidsShow Entry
5-Dihydrocaffeoylquinic acid 5-Dihydrocaffeoylquinic acidPHUB0024572515356.110732224C16H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsRLGFSACCIOSKQS-NCZKRNLISA-N(1S,3R,4R,5R)-3-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid356.3274.24e+00 g/l-0.23-1.92InChI=1S/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1O[C@@H]1C[C@](O)(C[C@@H](OC(=O)CCC2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O-3.23181656736580753.4040520429071566Coffee Chlorogenic acidsShow Entry
Caffeoylquinic acid lactone sulfate Caffeoylquinic acid lactone sulfatePHUB0024582516Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acids / Yerba mate Chlorogenic acidsShow Entry
Dihydrocaffeoylquinic acid-glucuronide Dihydrocaffeoylquinic acid-glucuronidePHUB0024592517Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acidsShow Entry
Coumaroyl quinic acid Coumaroyl quinic acidPHUB0024602518338.10016754C16H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableSQGGFUJWLVAPFS-PZXRGUMJSA-N(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid338.312InChI=1S/C16H18O8/c17-10-3-1-2-9(6-10)4-5-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b5-4+/t11-,12-,14-,16+/m1/s1O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=CC(O)=C2)[C@@H]1O)C(O)=O-3.23182398091540753.3406302943561035Coumaroyl quinic acidShow Entry
Feruloylquinic lactone glucuronide Feruloylquinic lactone glucuronidePHUB0024612519Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acidsShow Entry
Hydroxymethoxycinnamic acid Hydroxymethoxycinnamic acidPHUB0024622520Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCyanidin-3-glucosideShow Entry
3-(3′-Hydroxyphenyl)propionic acid-glucuronide 3-(Phenyl)propanoic acid-3’-glucuronidePHUB0024632521342.09508216C15H18O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsYFLHDBYZUJBQGB-UHFFFAOYSA-N6-[3-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid342.35.92e+00 g/l-0.21-1.76InChI=1S/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)OC1C(O)C(OC2=CC=CC(CCC(O)=O)=C2)OC(C1O)C(O)=O-3.6868267622461613.20927014815792Coffee Chlorogenic acidsShow Entry
Syringic acid-4-sulfate 3,5-Dimethoxy-benzoic acid-4-sulfatePHUB0024642522278.009638456C9H10O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsRUXRRHGJTRVOSL-UHFFFAOYSA-N3,5-dimethoxy-4-(sulfooxy)benzoic acid278.232.25e+00 g/l-0.51-2.09InChI=1S/C9H10O8S/c1-15-6-3-5(9(10)11)4-7(16-2)8(6)17-18(12,13)14/h3-4H,1-2H3,(H,10,11)(H,12,13,14)COC1=CC(=CC(OC)=C1OS(O)(=O)=O)C(O)=O-4.639736036453197-2.5503563684396466Coffee Chlorogenic acidsShow Entry
Trimethoxycinnamic acid-sulfate Trimethoxycinnamic acid-sulfate PHUB0024652523Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acidsShow Entry
Coumaroylquinic lactone-glucuronide Coumaroylquinic lactone-glucuronide PHUB0024662524Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCoffee Chlorogenic acidsShow Entry
Catechol-sulfate Hydroxybenzene-sulfatePHUB0024672525Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolitesCoffee Chlorogenic acidsShow Entry
Methylcatechol-sulfate Methoxybenzene-sulfatePHUB0024682526Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolitesCoffee Chlorogenic acidsShow Entry
4-Caffeoylquinic-1,5-lactone 4-Caffeoylquinic-1,5-lactonePHUB0024712529336.084517475C16H16O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids4-Caffeoyl-1,5-quinolactoneBMSNCTFPYHTXGU-JUHZACGLSA-N(1S,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate336.2962.71e+00 g/l0.20-2.09InChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5,11-12,14,17-19,22H,6-7H2/b4-2+/t11-,12-,14-,16+/m1/s1O[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1-3.24687741052731449.208140363085006Coffee Chlorogenic acidsShow Entry
5-Caffeoylquinic acid-3'-sulfate 5-Caffeoylquinic acid-3'-sulfatePHUB0024722530434.051897194C16H18O12SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsBCBXERYNRBHRDJ-PKDAUIPSSA-N(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid434.374.09e+00 g/l-1.00-2.03InChI=1S/C16H18O12S/c17-9-3-1-8(5-11(9)28-29(24,25)26)2-4-13(19)27-12-7-16(23,15(21)22)6-10(18)14(12)20/h1-5,10,12,14,17-18,20,23H,6-7H2,(H,21,22)(H,24,25,26)/b4-2+/t10-,12-,14-,16+/m1/s1O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(O)C=C2)[C@@H]1O)C(O)=O-3.2318239809154075-2.342285196124075Coffee Chlorogenic acidsShow Entry
5-Caffeoylquinic acid-4'-sulfate 5-Caffeoylquinic acid-4'-sulfatePHUB0024732531434.051897194C16H18O12SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCIGLQYYFCGRIAU-PKDAUIPSSA-N(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid434.373.77e+00 g/l-0.96-2.06InChI=1S/C16H18O12S/c17-9-5-8(1-3-11(9)28-29(24,25)26)2-4-13(19)27-12-7-16(23,15(21)22)6-10(18)14(12)20/h1-5,10,12,14,17-18,20,23H,6-7H2,(H,21,22)(H,24,25,26)/b4-2+/t10-,12-,14-,16+/m1/s1O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)[C@@H]1O)C(O)=O-3.2318239809154075-2.352446732380796Coffee Chlorogenic acidsShow Entry
5-Feruloylquinic acid-4'-glucuronide 5-Feruloylquinic acid-4'-glucuronidePHUB0024762534544.142820202C23H28O15Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsKKMJZCBCSVPNGY-HWKANZROSA-N6-[(5-carboxy-2,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid544.4625.18e+00 g/l-0.63-2.02InChI=1S/C23H28O15/c1-35-11-6-9(2-4-10(11)24)3-5-14(25)36-12-7-23(34,22(32)33)8-13(15(12)26)37-21-18(29)16(27)17(28)19(38-21)20(30)31/h2-6,12-13,15-19,21,24,26-29,34H,7-8H2,1H3,(H,30,31)(H,32,33)/b5-3+COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)=C1-3.68650051170139962.8563176300697823Coffee Chlorogenic acidsShow Entry
5-Feruloylquinic acid-4'-sulfate 5-Feruloylquinic acid-4'-sulfatePHUB0024772535448.067547258C17H20O12SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsZQYQAAFXWGTKPA-HWKANZROSA-N1,4-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(sulfooxy)cyclohexane-1-carboxylic acid448.44.32e+00 g/l-0.60-2.02InChI=1S/C17H20O12S/c1-27-11-6-9(2-4-10(11)18)3-5-14(19)28-12-7-17(23,16(21)22)8-13(15(12)20)29-30(24,25)26/h2-6,12-13,15,18,20,23H,7-8H2,1H3,(H,21,22)(H,24,25,26)/b5-3+[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OC1CC(O)(CC(OS(O)(=O)=O)C1O)C(O)=O-3.623284278152768-1.9309533988681187Coffee Chlorogenic acidsShow Entry
Drupanin 3-prenyl-4-hydroxycinnamic acidPHUB0024812539232.109944375C14H16O3PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available3-prenyl-4-hydroxycinnamic acidHZKNHDLUFBYIQN-VMPITWQZSA-N(2E)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid232.2795.19e-02 g/l3.29-3.65InChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)/b8-5+CC(C)=CCC1=C(O)C=CC(\C=C\C(O)=O)=C1-6.0063505696887263.7650695607819817drupanin-4-O-β-D-glucuronide / DrupaninShow Entry
Capillartemisin A   Capillartemisin APHUB0024822540316.167459253C19H24O4PolyphenolsPhenolic acidsHydroxycinnamic acids(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid; Capillartemisin AHEFPIIHDRLNTDN-JBFPSKHUSA-N85819-52-9(2E)-3-{4-hydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(3-methylbut-2-en-1-yl)phenyl}prop-2-enoic acid316.3974.94e-03 g/l3.97-4.81InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+CC(C)=CCC1=C(O)C(C\C=C(/C)CO)=CC(\C=C\C(O)=O)=C1-2.72580071757416053.74106636967165Capillartemisin AShow Entry
artepillin C-4-O-β-D-glucuronide Artepillin C-4'-glucuronidePHUB0024832541Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsArtepillin C / Propolis (Poly)phenolsShow Entry
Guaiacol sulfate 2-Methoxybenzene-1-sulfatePHUB0024882546204.009244532C7H8O5SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsASHYAXWNZMCQPW-UHFFFAOYSA-N(2-methoxyphenyl)oxidanesulfonic acid204.2InChI=1S/C7H16O4S/c1-11-6-4-2-3-5-7(6)12(8,9)10/h6-10H,2-5H2,1H3COC1=C(OS(O)(=O)=O)C=CC=C1-4.9176657354695115-2.2794163475347817Coffee Chlorogenic acidsShow Entry
Guaiacol glucuronide 2-Methoxybenzene-1-glucuronidePHUB0024892547300.084517475C13H16O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsHCERDGUTZJYILQ-UHFFFAOYSA-N300.263InChI=1S/C13H22O8/c1-19-6-4-2-3-5-7(6)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h6-11,13-16H,2-5H2,1H3,(H,17,18)COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1Coffee Chlorogenic acidsShow Entry
Hesperetin-7-O-glucoside Not AvailablePHUB0024912549464.131861593C22H24O11PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableHesperetin-7-glucosideADSYMQORONDIDD-KTTVMXGCSA-N464.4231.32e+00 g/l0.14-2.54InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15?,17-,19-,20+,21-,22-/m1/s1COC1=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=C2O1HesperetinShow Entry
adlupulone Not AvailablePHUB0024922550414.277009704C26H38O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableQXPOWGXRDUFAQW-UHFFFAOYSA-N28374-71-2414.5868.12e-03 g/l4.42-4.71InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=OBeerShow Entry
Cohumulone Not AvailablePHUB0024932551348.193674002C20H28O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available3,5,6-Trihydroxy-2-isobutanoyl-4,6-diprenyl-2,4-cyclohexadien-1-one; 3,5,6-Trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-2,4-cyclohexadien-1-one.DRSITEVYZGOOQG-UHFFFAOYSA-N142628-20-4348.4391.65e-01 g/l1.97-3.33InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=OBeerShow Entry
Adhumulone Not AvailablePHUB0024952553362.209324066C21H30O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available3,5,6-Trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(2-methyl-1-oxobutyl)-2,4-cyclohexadien-1-oneLDXMPKMQIKGJFN-UHFFFAOYSA-N1128114-86-2362.4661.30e-01 g/l2.24-3.45InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=OBeerShow Entry
colupulone Not AvailablePHUB0024962554400.261359639C25H36O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available3,5-Dihydroxy-4,6,6-tris(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-2,4-cyclohexadien-1-oneUNCDMWKTFLUPHZ-UHFFFAOYSA-N468-27-9400.5591.05e-02 g/l4.10-4.58InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=OBeerShow Entry
cis-isohumulone Not AvailablePHUB0024982556362.209324066C21H30O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available(+)-cis-isohumuloneQARXXMMQVDCYGZ-YCRPNKLZSA-N362.4667.25e-02 g/l2.49-3.70InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1CC(C)CC(=O)C1=C(O)[C@@](O)([C@@H](CC=C(C)C)C1=O)C(=O)CC=C(C)CBeerShow Entry
trans-isohumulone Not AvailablePHUB0024992557348.23005951C21H32O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailablePOFRHKDUZOOOAR-KKSFZXQISA-N(4S,5R)-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-en-1-yl)cyclopent-2-en-1-one348.4835.36e-02 g/l3.30-3.81InChI=1S/C21H32O4/c1-13(2)8-7-11-21(25)16(10-9-14(3)4)19(23)18(20(21)24)17(22)12-15(5)6/h8-9,15-16,24-25H,7,10-12H2,1-6H3/t16-,21-/m0/s1CC(C)CC(=O)C1=C(O)[C@](O)(CCC=C(C)C)[C@@H](CC=C(C)C)C1=O-3.6460086341875671.7747003794838416BeerShow Entry
cis-humulinic acid Not AvailablePHUB0025002558266.151809188C15H22O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailablePPIJHFDNRWNWJU-LNUXAPHWSA-N(4R)-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclopent-2-en-1-one266.3371.29e+00 g/l1.82-2.32InChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,18-19H,6-7H2,1-4H3/t10?,14-/m1/s1CC(C)CC(=O)C1=C(O)[C@H](O)C(CC=C(C)C)C1=O-3.49543743334870841.8214230723220943BeerShow Entry
trans-isohumulinic acid Not AvailablePHUB0025012559266.151809188C15H22O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailablePPIJHFDNRWNWJU-SBNLOKMTSA-N(4S)-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclopent-2-en-1-one266.3371.29e+00 g/l1.82-2.32InChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,18-19H,6-7H2,1-4H3/t10?,14-/m0/s1CC(C)CC(=O)C1=C(O)[C@@H](O)C(CC=C(C)C)C1=O-3.49543743334870841.8214230723220943BeerShow Entry
Hulupone Not AvailablePHUB0025022560332.198759382C20H28O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableYDAFVJGIRJZGKB-UHFFFAOYSA-N468-62-24-hydroxy-2,2-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopent-4-ene-1,3-dione332.442.46e-02 g/l3.18-4.13InChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,22H,9-11H2,1-6H3[#6]-[#6](-[#6])-[#6]-[#6](=O)-[#6]-1=[#6](-[#8])-[#6](=O)C([#6]\[#6]=[#6](/[#6])-[#6])([#6]\[#6]=[#6](/[#6])-[#6])[#6]-1=O |c:6|-6.2719704452060393.329422850466304BeerShow Entry
Luputrione Not AvailablePHUB0025032561336.23005951C20H32O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableHBLQVNYTMAIJTL-UHFFFAOYNA-N2,4-dihydroxy-3,3-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopentan-1-one336.4722.65e-01 g/l2.70-3.10InChI=1/C20H32O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,16,18-19,23-24H,9-11H2,1-6H3CC(C)CC(=O)C1C(O)C(CC=C(C)C)(CC=C(C)C)C(O)C1=O-3.233124175157918.746571574033199BeerShow Entry
desmethylxanthohumol Not AvailablePHUB0025042562340.131073744C20H20O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available3-(4-Hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propen-1-oneFUSADYLVRMROPL-UXBLZVDNSA-N115063-39-3340.3751.08e-02 g/l3.53-4.50InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+CC(C)=CCC1=C(O)C=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1OBeerShow Entry
Phloretin-2'-O-glucoside Not AvailablePHUB0025052563422.121296908C20H22O10PolyphenolsFlavonoidsDihydrochalconesNot AvailableNot AvailableNot AvailableYXBXUTMROSSOKN-UHFFFAOYNA-N1-{2,4-dihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]phenyl}-3-(4-hydroxyphenyl)propan-1-one422.3862.00e+00 g/l0.51-2.32InChI=1/C20H22O10/c21-10-4-1-9(2-5-10)3-6-12(23)15-13(24)7-11(22)8-14(15)29-20-18(27)16(25)17(26)19(28)30-20/h1-2,4-5,7-8,16-22,24-28H,3,6H2OC1OC(OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)C(O)C(O)C1O-3.7117913077982037.869467364453195CiderShow Entry
5-hydroxymethyl-2-furaldehyde Not AvailablePHUB0025062564126.031694053C6H6O3Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available5-hydroxymethylfurfuralNOEGNKMFWQHSLB-UHFFFAOYSA-N67-47-0126.1113.11e+01 g/l-0.17-0.61InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2[H]C(=O)C1=CC=C(CO)O1WhiskyShow Entry
3-O-Caffeoyl-1,5-quinide Not AvailablePHUB0025112569336.084517475C16H16O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableFXXATDNXMJKMSF-DUXPYHPUNA-N1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate336.2962.75e+00 g/l0.19-2.09InChI=1/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(19)23-11-6-16(22)7-12(14(11)20)24-15(16)21/h1-5,11-12,14,17-18,20,22H,6-7H2/b4-2+[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1CC2(O)CC(OC2=O)C1O-3.60387305709175949.208105557869851CoffeeShow Entry
4-O-Caffeoyl-1,5-quinide Not AvailablePHUB0025122570336.084517475C16H16O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableBMSNCTFPYHTXGU-DUXPYHPUNA-N1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate336.2962.71e+00 g/l0.20-2.09InChI=1/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5,11-12,14,17-19,22H,6-7H2/b4-2+[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1C2CC(O)(CC1O)C(=O)O2-3.24687741052731449.208140363085006CoffeeShow Entry
1,3-trans-Tetrahydroxyphenylindan Not AvailablePHUB0025132571272.104858995C16H16O4Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableMZUDWHMQONDZTO-JUMNBNQXNA-N(1S)-1-(3,4-dihydroxyphenyl)-3-methyl-2,3-dihydro-1H-indene-5,6-diol272.35.42e-02 g/l2.49-3.70InChI=1/C16H16O4/c1-8-4-11(9-2-3-13(17)14(18)5-9)12-7-16(20)15(19)6-10(8)12/h2-3,5-8,11,17-20H,4H2,1H3/t8?,11-/s2CC1C[C@H](C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1-6.2590636558249079.146848750852715CoffeeShow Entry
1,3-cis-Tetrahydroxyphenylindan Not AvailablePHUB0025142572272.104858995C16H16O4Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableMZUDWHMQONDZTO-JUMNBNQXNA-N(1R)-1-(3,4-dihydroxyphenyl)-3-methyl-2,3-dihydro-1H-indene-5,6-diol272.35.42e-02 g/l2.49-3.70InChI=1/C16H16O4/c1-8-4-11(9-2-3-13(17)14(18)5-9)12-7-16(20)15(19)6-10(8)12/h2-3,5-8,11,17-20H,4H2,1H3/t8?,11-/s2CC1C[C@@H](C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1-6.2590636558249079.146848750852715CoffeeShow Entry
Nicotinic acid   Nicotinic acidPHUB0025152573123.032028405C6H5NO2N-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecified3-carboxylpyridine; 3-pyridinecarboxylic acid; anti-pellagra vitamin; m-pyridinecarboxylic acid; Niacin; pyridine-3-carboxylic acid; Vitamin B3; β-pyridinecarboxylic acidPVNIIMVLHYAWGP-UHFFFAOYSA-N59-67-6pyridine-3-carboxylic acid123.1118.31e+01 g/l0.29-0.17InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)OC(=O)C1=CC=CN=C13.0834104432674943.8954508324300074CoffeeNicotinic acidShow Entry
1,2-Dimethylpyridinium Not AvailablePHUB0025172575108.080775746C7H10NNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableUMZDENILBZKMFY-UHFFFAOYSA-N1,2-dimethylpyridin-1-ium108.1633.84e-02 g/l-3.30-3.57InChI=1S/C7H10N/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3/q+1CC1=CC=CC=[N+]1CCoffeeShow Entry
Furfuryl mercaptan 2-FuranmethanethiolPHUB0025182576114.013935987C5H6OSNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available2-(Mercaptomethyl)furan; 2-Furanmethanethiol; 2-Furfuryl mercaptanZFFTZDQKIXPDAF-UHFFFAOYSA-N98-02-2114.165.01e-01 g/l1.68-2.36InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2SCC1=CC=CO1CoffeeShow Entry
3-Hydroxy-4,5-dimethylfuran-2-one Not AvailablePHUB0025192577128.047344118C6H8O3Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available3-Hydroxy-4,5-dimethyl-2(5H)-furanone; 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one; sotoloneUNYNVICDCJHOPO-UHFFFAOYNA-N3-hydroxy-4,5-dimethyl-2,5-dihydrofuran-2-one128.1272.18e+02 g/l-0.140.23InChI=1/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3CC1OC(=O)C(O)=C1C-3.05176463990197538.545224050591615CoffeeShow Entry
2-Ethyl-3,5-dimethypyrazine Not AvailablePHUB0025202578136.100048394C8H12N2Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableJZBCTZLGKSYRSF-UHFFFAOYSA-N2-ethyl-3,5-dimethylpyrazine136.1982.15e+01 g/l1.59-0.80InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3CCC1=C(C)N=C(C)C=N12.0188851388263607CoffeeShow Entry
Isovaleraldehyde Not AvailablePHUB002521257986.073164942C5H10ONot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available3-methylbutanal; 3-methylbutyraldehyde; Isoamyl aldehyde; Isopentaldehyde; Isovaleral YGHRJJRRZDOVPD-UHFFFAOYSA-N590-86-386.1341.70e+01 g/l1.29-0.71InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3[H]C(=O)CC(C)C-6.95008554590873718.302571478581456CoffeeShow Entry
Kahweofuran Not AvailablePHUB0025222580140.029586052C7H8OSNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available2,3-Dihydro-6-methylthieno[2,3-c]furan; 4-Methyl-3-oxa-6-thiabicyclo[3.3.0]octa-1,4-diene WQOKVCDOEDFSAJ-UHFFFAOYSA-N26693-24-3140.22.91e-01 g/l2.30-2.68InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3CC1=C2SCCC2=CO1-2.705758759069871CoffeeShow Entry
Cyclo(pro-ile) Not AvailablePHUB0025232581196.121177763C10H16N2O2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableXHSJAENZJRHKAH-UHFFFAOYNA-N3-propyl-octahydropyrrolo[1,2-a]pyrazine-1,4-dione196.251.09e+02 g/l-0.09-0.26InChI=1/C10H16N2O2/c1-2-4-7-10(14)12-6-3-5-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13)CCCC1NC(=O)C2CCCN2C1=O-3.58865296263475311.405348038728444CoffeeShow Entry
Cyclo(pro-leu) Not AvailablePHUB0025242582210.136827828C11H18N2O2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot AvailableCyclo(leucylprolyl); Gancidin W; Hexahydro-3-(2-methylpropyl)pyrrolo[1,2a]pyrazine-1,4-dioneSZJNCZMRZAUNQT-UHFFFAOYNA-N5654-86-4, 2873-36-1210.2774.46e+01 g/l0.21-0.67InChI=1/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)CC(C)CC1NC(=O)C2CCCN2C1=OCoffeeShow Entry
Cyclo(pro-phe) Not AvailablePHUB0025252583244.121177763C14H16N2O2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Cyclo(phenylalanylprolyl); Hexahydro-3-(phenylmethyl)pyrrolo[1,2-a]pyrazine-1,4-dione; Phenylalanylproline anhydrideQZBUWPVZSXDWSB-UHFFFAOYNA-N14705-60-33-benzyl-octahydropyrrolo[1,2-a]pyrazine-1,4-dione244.2942.92e+00 g/l0.60-1.92InChI=1/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)O=C1NC(CC2=CC=CC=C2)C(=O)N2CCCC12-4.04293089413071311.28093034444007CoffeeShow Entry
Cyclo(pro-pro) 1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dionePHUB0025262584194.105527699C10H14N2O2N-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Availablecyclo-(prolyl-prolyl); Octahydro-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione,; octahydro-dipyrrolo(1,2-a-1',2'-d)pyrazine-5,10-dione; Prolinanhydrid; proline diketopiperazine; Prolylproline anhydrideBKASXWPLSXFART-UHFFFAOYNA-N6708-06-11,7-diazatricyclo[7.3.0.0^{3,7}]dodecane-2,8-dione194.234InChI=1/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2O=C1C2CCCN2C(=O)C2CCCN12-3.63935624977940319.602194775585776CoffeeShow Entry
Feniculin Not AvailablePHUB0025272585202.1357652C14H18OMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableJGELFJUQMIUNOO-PLNGDYQASA-N78259-41-31-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene202.2971.87e-02 g/l4.76-4.03InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4-C\C=C/C1=CC=C(OCC=C(C)C)C=C1-4.857531052651331Star aniseShow Entry
Matesaponin 2 3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-α-L-arabinopyranoside], 28-O-β-D-glucopyranosyl esterPHUB00252825861058.566159789C53H86O21TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot Available3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-αZGNBKNDOCCHRSM-UHFFFAOYNA-N164178-27-21059.253.97e-01 g/l1.42-3.43InChI=1/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1OMateShow Entry
Matesaponin 3  3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-α-L-arabinopyranoside], 28-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl] esterPHUB00252925871074.561074409C53H86O22TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableAraliasaponin XOOTPRIVIWDPPAS-UHFFFAOYNA-N164178-28-31075.2494.96e-01 g/l0.65-3.34InChI=1/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)38(62)35(59)28(72-47)21-69-44-39(63)36(60)33(57)26(18-54)70-44)17-16-51(6)24(32(53)23(22)2)8-9-30-50(5)13-12-31(49(3,4)29(50)11-14-52(30,51)7)73-45-42(66)43(25(56)20-68-45)74-46-40(64)37(61)34(58)27(19-55)71-46/h8,22-23,25-47,54-66H,9-21H2,1-7H3CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OMateShow Entry
Matesaponin 4 3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-α-L-arabinopyranoside], 28-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl] esterPHUB00253025881220.618983211C59H96O26TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableKIDKFTVXSGGWRY-UHFFFAOYNA-N164178-29-41221.3911.04e+00 g/l0.55-3.07InChI=1/C59H96O26/c1-23-11-16-59(54(75)85-52-46(74)42(70)38(66)30(81-52)22-77-49-43(71)40(68)36(64)28(19-60)79-49)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(84-50-44(72)39(67)35(63)25(3)78-50)47(27(62)21-76-53)83-51-45(73)41(69)37(65)29(20-61)80-51/h9,23-25,27-53,60-74H,10-22H2,1-8H3 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |c:9|MateShow Entry
Orientin Not AvailablePHUB0025322590448.100561464C21H20O11PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailablePLAPMLGJVGLZOV-VPRICQMDSA-N28608-75-52-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one448.382.18e+00 g/l0.34-2.31InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1OC[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)=C1-2.97919262926541346.172660635500586Rooibos teaShow Entry
1-methyluric acid 1-methyluric acidPHUB0025332591182.043990069C6H6N4O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)QFDRTQONISXGJA-UHFFFAOYSA-N708-79-21-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione182.1393.23e+00 g/l-1.15-1.75InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)CN1C(=O)NC2=C(NC(=O)N2)C1=O-6.1687991541436197.671819121930137Caffeine / Cocoa purines / Theophylline / Coffee purinesShow Entry
1,7-dimethyluricacid 1,7-dimethyluricacidPHUB0025342592196.059640134C7H8N4O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)NOFNCLGCUJJPKU-UHFFFAOYSA-N33868-03-01,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione196.1668.49e+00 g/l-0.81-1.36InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2-5.9162471479515948.15845663955767Caffeine / Cocoa purines / Theobromine / Coffee purinesShow Entry
3-methylxanthine 3-methylxanthinePHUB0025352593166.049075449C6H6N4O2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)2,6-Dihydroxy-3-methylpurine; 3,9-Dihydro-3-methyl-1H-purine-2,6-dioneGMSNIKWWOQHZGF-UHFFFAOYSA-N1076-22-83-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione166.141.27e+01 g/l-0.46-1.12InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)CN1C2=C(NC=N2)C(=O)NC1=O-0.76029003345864137.856556089951798Caffeine / Theobromine / Theophylline / Cocoa purinesShow Entry
7-methylxanthine 7-methylxanthinePHUB0025362594166.049075449C6H6N4O2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)3,7-dihydro-7-methyl-1H-purine-2,6-dione; 7-Methylxanthin; 7-methylxanthine; Heteroxanthin; HeteroxanthinePFWLFWPASULGAN-UHFFFAOYSA-N552-62-57-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione166.147.00e+00 g/l-0.59-1.38InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)CN1C=NC2=C1C(=O)NC(=O)N2-1.0842586723105689.275646253683671Caffeine / Cocoa purines / Theobromine / Coffee purinesShow Entry
7-methyluric acid 7-methyluricacidPHUB0025382596182.043990069C6H6N4O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)7-Methylate; 7-Methylic acidYHNNPKUFPWLTOP-UHFFFAOYSA-N182.1393.71e+00 g/l-1.03-1.69InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)CN1C(=O)NC2=C1C(=O)NC(=O)N2Caffeine / Cocoa purines / TheobromineShow Entry
3-Methyluric acid 3-Methyluric acidPHUB0025392597182.043990069C6H6N4O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)3-Methyl-2,6,8-trioxopurine; 3-Methyl-7,9-dihydro-3H-purine-2,6,8-trione; 3-Methylate; 3-Methylic acid; 3-Methylurate; 4,9-dihydro-3-Methyl-1H-purine-2,6,8(3H)-trioneODCYDGXXCHTFIR-UHFFFAOYSA-N605-99-23-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione182.1393.79e+00 g/l-1.04-1.68InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)CN1C2=C(NC(=O)N2)C(=O)NC1=O-6.277198130855817.662614418431495CaffeineShow Entry
6-Amino-5(N-methylformylamino)-1-methyluracil Not AvailablePHUB0025402598198.075290198C7H10N4O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)QIZKPABLZVWFOE-UHFFFAOYSA-NN-(6-amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylformamide198.182InChI=1S/C7H10N4O3/c1-10(3-12)4-5(8)11(2)7(14)9-6(4)13/h3H,8H2,1-2H3,(H,9,13,14)CN(C=O)C1=C(N)N(C)C(=O)NC1=O-3.9761667921830448.90922217321443Caffeine / TheobromineShow Entry
4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil PHUB0025412599198.075290198C7H10N4O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)ZNDGAXCBZGSJGU-UHFFFAOYSA-NN-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamide198.1821.09e+01 g/l-1.66-1.26InChI=1S/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12)CN1C(=O)N(C)C(=O)C(NC=O)=C1N-3.951037843864581712.561728624444427Caffeine / Cocoa purinesShow Entry
Cyanidin-3-O-galactoside Not AvailablePHUB0025442602449.107837916C21H21O11PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableCyanidin-3-galactosideRKWHWFONKJEUEF-UHFFFAOYSA-O449.3876.04e-01 g/l0.98-2.90InChI=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+1O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COBlueberry / Cranberry / MangoCyanidin 3-O-galactoside / Cyanidin-3-O-galactosideShow Entry
Maclurin Not AvailablePHUB0025452603262.047738042C13H10O6PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available(3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone,; 2,3',4,4',6-Pentahydroxybenzophenone; Laguncurin; Moringerbic acidXNWPXDGRBWJIES-UHFFFAOYSA-N519-34-6262.2173.82e-01 g/l1.69-2.84InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18HOc1cc(O)c(C(=O)c2ccc(O)c(O)c2)c(O)c1MangoShow Entry
Iriflophenone Not AvailablePHUB0025462604246.052823422C13H10O5PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available(4-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone; 2,4,4',6-Tetrahydroxybenzophenone; IriflopheoneAOJWDTJDEGSHOA-UHFFFAOYSA-N52591-10-32-(4-hydroxybenzoyl)benzene-1,3,5-triol246.2183.20e-01 g/l2.11-2.89InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17HOC1=CC=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1O-6.33076774019258356.90738249995495MangoShow Entry
5-(12-Heptadecenyl)-resorcinol Not AvailablePHUB0025472605346.287180464C23H38O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available5-(heptadec-12-enyl)resorcinolKDUIMXINOLVPCT-WAYWQWQTSA-N103462-06-2346.5551.64e-04 g/l8.74-6.32InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5-CCCC\C=C/CCCCCCCCCCCc1cc(O)cc(O)c19.359032641624808MangoShow Entry
Aloe-emodin Not AvailablePHUB0025502608270.052823422C15H10O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione; 1,8-Dihydroxy-3-hydroxymethylanthraquinone; 3-(Hydroxymethyl)chrysazin; Aloeemodin; RhabarberoneYDQWDHRMZQUTBA-UHFFFAOYSA-N481-72-1270.243.01e-01 g/l2.39-2.95InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1rhubarbShow Entry
Emodin 1,3,8-Trihydroxy-6-methylanthraquinonePHUB0025512609270.052823422C15H10O5Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available1,3,8-trihydroxy-6-methyl-9,10-anthracenedione; 1,3,8-trihydroxy-6-methyl-9,10-anthraquinone RHMXXJGYXNZAPX-UHFFFAOYSA-N518-82-11,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione270.242.22e-01 g/l2.66-3.09 InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1-5.3597866791403077.286292674874626Garden rhubarb / rhubarbShow Entry
Chrysophanol 1,8-Dihydroxy-3-methylanthraquinonePHUB0025522610254.057908802C15H10O4Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot Available1,8-dihydroxy-3-methyl-9,10-anthracenedione; 3-methylchrysazin; Chrysophanic acid; chrysophanol LQGUBLBATBMXHT-UHFFFAOYSA-N481-74-31,8-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione254.2411.25e-01 g/l3.08-3.31InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1-5.646760342395257.940475575263968Garden rhubarb / rhubarbShow Entry
Rhein 4,5-Dihydroxyanthraquinone-2-carboxylic acidPHUB0025532611284.032087978C15H8O6Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid; Chrysazin-3-carboxylic acidFCDLCPWAQCPTKC-UHFFFAOYSA-N478-43-34,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid284.2232.14e-01 g/l2.18-3.12InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1-5.6469155295652383.3987740112758105Garden rhubarb / rhubarbShow Entry
N-Methylpyridinium   N-MethylpyridiniumPHUB002554261294.065125682C6H8NN-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecified1-Methylpyridinium; 1-Methylpyridinium chloride; 1-Methylpyridinium iodide; 1-Methylpyridinium mu-iodotetraiododimercurate (1-); N-MethylpyridiniumPQBAWAQIRZIWIV-UHFFFAOYSA-N694-56-41-methylpyridin-1-ium94.1361.37e-01 g/l-3.66-2.98InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1C[N+]1=CC=CC=C1CoffeeN-MethylpyridiniumShow Entry
Nicotinamide   NicotinamidePHUB0025562614122.048012821C6H6N2ON-containing compoundsMiscellaneous N-containing compoundsNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecified3-carbamoylpyridine; 3-pyridinecarboxamide; m-(aminocarbonyl)pyridine; niacin; Niacinamide; niamide; nicotine amide; nicotinic acid amide; vitamin B3; vitamin PP; β-pyridinecarboxamideDFPAKSUCGFBDDF-UHFFFAOYSA-N98-92-0pyridine-3-carboxamide122.1275.01e+01 g/l-0.45-0.39InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)NC(=O)C1=CC=CN=C13.63489540435833213.385761887715242CoffeeNicotinamide / N-Methylnicotinamide / 2-pyridone-5-carboxamideShow Entry
N-Methyl-4-pyridone-5-carboxamide N-Methyl-4-pyridone-5-carboxamidePHUB0025572615152.058577506C7H8N2O2Not AvailableNot AvailableNot AvailableN-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compounds1-Methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide; 1-Methyl-4-pyridone-3-carboximide; 1-Methyl-4-pyridone-5-carboxamide; 1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide; 3-(Aminocarbonyl)-1-methyl-4(1H)-pyridone; 3-Pyridinecarboxamide, 1,4-dihydro-1-methyl-4-oxo-; 5-Aminocarbonyl-1-methyl-4(1H)-pyridone; N-methyl-4-pyridone-3-carboxamide; n-methyl-4-pyridone-5-carboxamide; N'-Methyl-4-pyridone-5-carboxamide; N'-Methyl-4-pyridone-5-carboxamide; N1-Methyl-4-pyridone-5-carboxamideKTLRWTOPTKGYQY-UHFFFAOYSA-N769-49-31-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide152.1531.15e+02 g/l-1.02-0.12InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)CN1C=CC(=O)C(=C1)C(N)=O-1.10187760980579215.726987756581185CoffeeCoffee pyrimidines / N-Methyl-4-pyridone-5-carboxamideShow Entry
N-methyl-2-pyridone-5-carboxamide N-methyl-2-pyridone-5-carboxamidePHUB0025582616152.058577506C7H8N2O2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)1-Methyl-5-carboxylamide-2-pyridone; N-Methyl-2-pyridone-5-carboxamide; N'-methyl-2-pyridone-5-carboxamide; N'Methyl-2-pyridone-5-carboxamide; N(1)-Methyl-2-pyridone-5-carboxamideJLQSXXWTCJPCBC-UHFFFAOYSA-N701-44-01-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide152.1534.14e+01 g/l-0.96-0.57InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)CN1C=C(C=CC1=O)C(N)=O-0.332470304685915415.931644734638628CoffeeCoffee pyrimidinesShow Entry
Nicotinamide-N-oxide nicotinamide-N-oxidePHUB0025592617138.042927441C6H6N2O2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)1-Oxide-(8ci)-nicotinamide; 1-Oxide-3-pyridinecarboxamide; 1-Oxide-nicotinamide; 1-oxo-1Λ⁵-pyridine-3-carboximidate; 1-Oxy-nicotinamide; Nicotinamide 1-oxide; Nicotinamide N1-oxideUSSFUVKEHXDAPM-UHFFFAOYSA-N1986-81-83-carbamoylpyridin-1-ium-1-olate138.1263.66e+00 g/l-1.08-1.58InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)NC(=O)C1=C[N+]([O-])=CC=C1-1.636831940717666112.328672584543126Nicotinamide-N-oxideShow Entry
N-methyl-2-pyridone-5-carboxylic acid N-methyl-2-pyridone-5-carboxylic acidPHUB0025602618153.042593089C7H7NO3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid; 1-methyl-6-oxopyridine-3-carboxylic acid; 1-methyl-6-oxopyridine-3-carboxylic acid; Nudifloric acidRGZCKPXTNJAWMR-UHFFFAOYSA-N3719-45-71-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid153.1373.63e+01 g/l0.05-0.62InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)CN1C=C(C=CC1=O)C(O)=O-3.37124903793614373.275573064942554N-methyl-2-pyridone-5-carboxylic acidShow Entry
3-O-p-Coumaroylquinic acid Not AvailablePHUB0025622620338.10016754C16H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableBMRSEYFENKXDIS-UHFFFAOYSA-N1899-30-51,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid338.3123.92e+00 g/l0.13-1.94InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22) OC1CC(O)(CC(OC(=O)\C=C/c2ccc(O)cc2)C1O)C(O)=O -3.23182398091540753.359492048541407Apple / Apricot / CarrotShow Entry
Myrtillin Not AvailablePHUB0025642622500.0721538C21H21ClO12PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableDelphinidin-3-glucosideZJWIIMLSNZOCBP-BTTVDUMLSA-N6906-38-3500.848.54e-01 g/l0.93-2.77InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1[Cl-].OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1OAdzuki bean / Bilberry / PomegranateShow Entry
S-Methyl cysteine sulphoxide Not AvailablePHUB0025652623151.030314328C4H9NO3SNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableZZLHPCSGGOGHFW-AYVZIKERNA-N23315-24-4(2S)-2-amino-3-methanesulfinylpropanoic acid151.185.04e+01 g/l-2.56-0.48InChI=1/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/s2CS(=O)C[C@@H](N)C(O)=O8.4486609566592661.6094919180576202Garlic / Onion / red onionShow Entry
cyanidin-3-O-(6"-malonyl)laminaribioside Not AvailablePHUB0025662624697.161055263C30H33O19Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableRLENKWQMUNAYFI-IYKPOLGQNA-O697.5741.30e+00 g/l0.83-2.75InChI=1/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22-,23-,24+,25-,26-,28+,29+,30-/s2OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1Ored onionShow Entry
S1-propenyl cysteine sulfoxide Not AvailablePHUB0025672625177.045964392C6H11NO3SNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableOKYHUOHBRKWCQJ-JCWMGCRXNA-N(2S)-2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid177.221.96e+01 g/l-1.82-0.96InChI=1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/s2C\C=C\S(=O)C[C@@H](N)C(O)=O8.4378672185158051.837072825666763Onion / red onionShow Entry
N-Caffeoyl-3-O-hydroxytyrosine Not AvailablePHUB0025682626359.100501891C18H17NO7Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid; (S)-form, N-(3,4-Dihydroxy-E-cinnamoyl); Clovamide; trans-ClovamideGPZFXSWMDFBRGS-UXONFWTHSA-N53755-02-5359.3348.15e-02 g/l2.02-3.64InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1 OC(=O)[C@@H](NC(=O)/C=C/C1=CC(O)=C(O)C=C1)CC2=CC(O)=C(O)C=C2Cocoa / Cocoa beanShow Entry
Chamaemeloside Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside]PHUB0025692627576.147905582C27H28O14PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableWWGLAVUKYJELNJ-XVNLUTQYSA-N576.5073.98e-01 g/l1.04-3.16InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)/t19?,23-,24+,25?,26-,27?/m1/s1CC(O)(CC(O)=O)CC(=O)OCC1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)[C@@H](O)[C@@H]1ORoman camomileShow Entry
N-Cinnamyol-L-aspartic acid Not AvailablePHUB0025702628263.079372523C13H13NO5Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableDAHASNDSDHUIRW-VOTSOKGWNA-N2-[(2E)-3-phenylprop-2-enamido]butanedioic acid263.2491.80e-01 g/l1.02-3.16InChI=1/C13H13NO5/c15-11(7-6-9-4-2-1-3-5-9)14-10(13(18)19)8-12(16)17/h1-7,10H,8H2,(H,14,15)(H,16,17)(H,18,19)/b7-6+OC(=O)CC(NC(=O)\C=C\C1=CC=CC=C1)C(O)=O-0.69765153577809353.6145661653780463Cocoa / Cocoa beanShow Entry
N-Caffeoyl-L-glutamic acid Not AvailablePHUB0025712629309.084851827C14H15NO7Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailablePRCRWIWEDONYKC-GORDUTHDNA-N2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]pentanedioic acid309.2744.42e-01 g/l1.40-2.85InChI=1/C14H15NO7/c16-10-4-1-8(7-11(10)17)2-5-12(18)15-9(14(21)22)3-6-13(19)20/h1-2,4-5,7,9,16-17H,3,6H2,(H,15,18)(H,19,20)(H,21,22)/b5-2+OC(=O)CCC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O-0.58598377851993083.1932174718663857Cocoa / Cocoa beanShow Entry
Axillarin-4'-O-glucuronide Not AvailablePHUB0025722630522.100955388C23H22O14PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot Available3',4',5,7-Tetrahydroxy-3,6-dimethoxyflavone; 4'-O-β-D-Glucuronopyranoside; Axillarin 4'-glucuronide; SpinatosideYIDAQAJEKNRLJS-QJAHINBCSA-N65039-74-9522.4151.32e+00 g/l1.48-2.60InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3OC)C(O)=C(OC)C(O)=C4)C(O)=O-3.6868279752815912.972222395546826SpinachShow Entry
Spinacetin 3-gentiobioside Not AvailablePHUB0025732631670.174514255C29H34O18Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available3-O-[β-D-Glucopyranosyl-(1→6)-β-D-glucopyranoside]; 3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone; Spinacetin-3-O-gentiobiosideZZNVCZGRNCQHCQ-VGVXESMJSA-N101021-29-8670.5733.76e+00 g/l-0.31-2.25InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14?,15?,17-,18-,21+,22?,23?,24?,28-,29-/m1/s1O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)COSpinachShow Entry
Graveobioside A Not AvailablePHUB0025742632580.142820202C26H28O15PolyphenolsFlavonoidsMiscellaneous flavonoidsNot AvailableNot AvailableNot Available3',4',5,7-Tetrahydroxyflavone; 7-O-[D-Apiofuranosyl-(1→2)-β-D-glucopyranoside]; 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-YSXNEFJASLJGTK-YRCFQSNFSA-N63808-23-1580.4951.77e+00 g/l-0.17-2.52InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC[C@@](O)([C@H]5O)COShow Entry
Protodioscin Not AvailablePHUB00257526331048.545424345C51H84O22TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableFurost-5-ene-3,22,26-triol; (3β,22R,25R)-form, 3-O-[α-L-Rhamnopyranosyl-(1→2)-[α-L-rhamnopyranosyl-; Saponin C LVTJOONKWUXEFR-UEZXSUPNSA-N55056-80-91049.2118.96e-01 g/l-0.22-3.07InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OAsparagusShow Entry
2,15,17-tridecarboxy-2,3-dehydro-neobetanin Not AvailablePHUB0025762634Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)Neobetanin / BetaninShow Entry
17-decarboxy-isobetanidin Not AvailablePHUB0025782636Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)BetanidinShow Entry
2-decarboxy-betanidin Not AvailablePHUB0025792637Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)Betanidin / 2-decarboxy-betanidinShow Entry
Docosahexaenoic acid Not AvailablePHUB0025812639328.24023027C22H32O2Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available4,7,10,13,16,19-Docosahexaenoic acid; DHAMBMBGCFOFBJSGT-UHFFFAOYSA-N2091-24-9docosa-4,7,10,13,16,19-hexaenoic acid328.4961.86e-04 g/l6.83-6.25InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24) CC\C=C/C\C=C/C\C=C\C\C=C/C\C=C/C\C=C/CCC(O)=O4.8854984143453795AvocadoShow Entry
Persenone A Not AvailablePHUB0025822640378.277009704C23H38O4Miscellaneous phytochemicalsFatty acids and lipidsNot AvailableNot AvailableNot AvailableNot Available(5E,12Z,15Z)-2-Hydroxy-4-oxo-5,12,15-henicosatrien-1-yl acetate; 1,2-Dihydroxy-5,12,15-heneicosatrien-4-one; (2ξ,5E,12Z,15Z)-form, 1-Ac; 5,6-DidehydropersinYLWJMUPPJKELEC-GQQAEKEGSA-N215117-03-6(5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trien-1-yl acetate378.5532.88e-04 g/l6.04-6.12InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+ CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O-3.12472254513447514.254857491616347AvocadoShow Entry
Persenone B   Not AvailablePHUB0025832641354.277009704C21H38O4Miscellaneous phytochemicalsFatty acids and lipidsNot AvailableNot AvailableNot AvailableNot Available1,2-Dihydroxy-5-heneicosen-4-one; (2ξ,5E)-form, 1-Ac; 2-Hydroxy-4-oxononadeca-5-en-1-yl-acetate DSLYZXQQSWFUHY-FOCLMDBBSA-N215117-09-2(5E)-2-hydroxy-4-oxononadec-5-en-1-yl acetate354.5315.78e-04 g/l6.14-5.79 InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h15-16,21,24H,3-14,17-18H2,1-2H3/b16-15+CCCCCCCCCCCCC\C=C\C(=O)CC(O)COC(C)=O-3.12472254513447514.25485749161544AvocadoShow Entry
Limonin Glucoside Not AvailablePHUB0025842642650.257456032C32H42O14TerpenoidsTriterpenoidsLimonoidsNot AvailableNot AvailableNot AvailableGlucosyl-limonin; Limonin 17-beta-D-glucopyranoside; Limonin 17-beta-D-glucoside; limonin 17-β-D-glucoside; β-D-glucosyl-limoninFYIKIBQJAJRKQM-LECQIBCFSA-N123564-61-4650.6741.01e+00 g/l1.07-2.81InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15?,16?,17?,19?,21?,22?,23?,24?,25?,27?,29-,30-,31+,32+/m0/s1CC1(C)OC2CC(=O)OC[C@@]22C1CC(=O)[C@]1(C)C2CC[C@@](C)(C(OC2OC(CO)C(O)C(O)C2O)C2=COC=C2)[C@@]11OC1C(O)=OCitrus fruits and Juices / Grapefruit / Mandarin orange (Clementine, Tangerine) / Sweet orangeLimoninShow Entry
Ginsenosides Not AvailablePHUB0025852643TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableGinsengGinsenoside C / Ginsenoside Rd / Ginsenoside F2 / Ginsenoside Rg3Show Entry
Coffee pyrimidines Not AvailablePHUB0025882646N-containing compoundsAlkaloidsPurines and pyrimidinesNot AvailableNot AvailableNot AvailableCoffeeN-Methylnicotinamide / N-Methyl-4-pyridone-5-carboxamide / N-methyl-2-pyridone-5-carboxamide / N1-methyl-nicotinamideShow Entry
N1-methyl-nicotinamide N1-methyl-nicotinamidePHUB0025902648137.070939338C7H9N2ONot AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesPurines and pyrimidines (parent, host and microbial metabolites)1-Methyl nicotinamide; 1-Methylnicotinamide cation; 3-(Aminocarbonyl)-1-methylpyridinium; N'-methylnicotinamide; TrigonellinamideLDHMAVIPBRSVRG-UHFFFAOYSA-O3106-60-33-carbamoyl-1-methylpyridin-1-ium137.1617.25e-01 g/l-3.72-2.38InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1C[N+]1=CC=CC(=C1)C(N)=O-1.529641236266711112.235695069277828Coffee pyrimidinesShow Entry
5-Pentadecenylresorcinol (Z)-5-(pentadec-8-en-1-yl)benzene-1,3-diolPHUB0025912649318.255880335C21H34O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableBilobol; Cardol monoene; Resorcinol, 5-(8-pentadecenyl)-, (Z)-; Trifurcatol A2TUGAUFMQYWZJAB-FPLPWBNLSA-N22910-86-75-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol318.5013.32e-04 g/l8.00-5.98InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-CCCCCC\C=C/CCCCCCCC1=CC(O)=CC(O)=C1-5.6650579160488869.359032641616453Show Entry
5-Pentadecadienylresorcinol 5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diolPHUB0025922650316.24023027C21H32O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableCardoldieneUFMJCOLGRWKUKO-UTOQUPLUSA-N79473-25-95-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol316.4855.83e-04 g/l7.76-5.73InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7-CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1-5.6650579160488869.359032641616453Show Entry
Cocoa purines Not AvailablePHUB0025932651N-containing compoundsAlkaloidsPurines and pyrimidinesNot AvailableNot AvailableNot AvailableCocoaTheophylline / 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil / 7-methylxanthine / 5-acetylamino-6-formylamino-3-methyluracil / 1,7-dimethyluricacid / 7-methyluric acid / 1-methyluric acid / 1-methylxanthine / 3-methylxanthine / ParaxanthineShow Entry
Coffee purines Not AvailablePHUB0025942652N-containing compoundsAlkaloidsPurines and pyrimidinesNot AvailableNot AvailableNot AvailableGreen/roasted coffeeParaxanthine / 1-methyluric acid / 1,7-dimethyluricacid / 7-methylxanthine / Theophylline / 1-methylxanthineShow Entry
Ascorbigen   Not AvailablePHUB0025952653305.089937207C15H15NO6N-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available(3S,3aR,6S,6aS)-3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-oneOMSJCIOTCFHSIT-KNUOEEMSSA-N8075-98-7(3aS,6S,6aR)-3,3a,6-trihydroxy-3-[(1H-indol-3-yl)methyl]-hexahydrofuro[3,2-b]furan-2-one305.2867.79e+00 g/l0.49-1.59InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1[H][C@]12OC(=O)C(O)(CC3=CNC4=CC=CC=C34)[C@@]1(O)OC[C@@H]2O-3.579832917818959.645034586919447Show Entry
Tetrahydrodaidzein Not AvailablePHUB0025962654258.089208931C15H14O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)YOSDNAMJVOLJKI-UHFFFAOYSA-N3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol258.2731.82e-01 g/l1.82-3.15InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,15-18H,8H2OC1C(COC2=CC(O)=CC=C12)C1=CC=C(O)C=C1-3.30118260758567279.322156502798963Show Entry
5-Hydroxyequol Not AvailablePHUB0025972655258.089208931C15H14O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)QUQOSUMQYPIQFW-UHFFFAOYSA-N3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol258.2738.79e-02 g/l2.18-3.47InChI=1S/C15H14O4/c16-11-3-1-9(2-4-11)10-5-13-14(18)6-12(17)7-15(13)19-8-10/h1-4,6-7,10,16-18H,5,8H2OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1-4.8656081981418289.42712506530985Show Entry
3'-Hydroxygenistein Not AvailablePHUB0025982656286.047738042C15H10O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)IOYHCQBYQJQBSK-UHFFFAOYSA-N3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one286.2391.40e-01 g/l2.64-3.31InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19HOC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1-5.3457121178057316.544300500099932GenisteinShow Entry
6-Hydroxygenistein Not AvailablePHUB0025992657286.047738042C15H10O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)HDXSEWOOSVMREY-UHFFFAOYSA-N5,6,7-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one286.2391.64e-01 g/l2.71-3.24InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-11-5-10(17)14(19)15(20)12(11)13(9)18/h1-6,16-17,19-20HOC1=CC=C(C=C1)C1=COC2=C(C(O)=C(O)C(O)=C2)C1=O-5.3309264856029766.724163382173995GenisteinShow Entry
8-hydroxy-genistein Not AvailablePHUB0026002658286.047738042C15H10O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)ZKZCRGBCWBCSNJ-UHFFFAOYSA-N5,7,8-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one286.2391.64e-01 g/l2.68-3.24InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-15-12(13(9)19)10(17)5-11(18)14(15)20/h1-6,16-18,20HOC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2O)C1=O-5.4013014056823686.760615765501105GenisteinShow Entry
Genistein-4',7-disulfate Not AvailablePHUB0026012659429.96645349C15H10O11S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)OIWNCXQGSYSVIR-UHFFFAOYSA-N{5-hydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxidanesulfonic acid430.359.18e-02 g/l-0.70-3.67InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)OC1=CC(OS(O)(=O)=O)=CC2=C1C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1-5.35071105221511-2.885922275391735GenisteinShow Entry
Hydroxytyrosol 4′-glucuronide Not AvailablePHUB0026022660330.09508216C14H18O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolites(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylateJMDNSUMWVYKARS-BYNIDDHOSA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid330.2891.54e+01 g/l-0.79-1.33InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1[H][C@@]1(OC2=C(O)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-2.41330227723881133.0845301171753237HydroxytyrosolShow Entry
3,4-Dihydroxystyrene Not AvailablePHUB0026032661136.052429498C8H8O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-Ethenylbenzene-1,2-diol; 4-VinylcatecholFBTSUTGMWBDAAC-UHFFFAOYSA-N6053-02-74-ethenylbenzene-1,2-diol136.151.53e+01 g/l1.82-0.95InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2OC1=CC=C(C=C)C=C1O-6.2742345874873879.304353276358334Show Entry
Caffeoyl-o-quinone Not AvailablePHUB0026042662178.026608673C9H6O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsQPYQKHOKNCVKGE-RQOWECAXSA-N(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid178.1438.72e-01 g/l0.89-2.31InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2-OC(=O)\C=C/C1=CC(=O)C(=O)C=C1-9.0224930001256853.8868031393327076Show Entry
Dehydroxy-chlorogenic acid 3-O-(3-hydroxycinnamoyl)-quinic acidPHUB0026052663338.10016754C16H18O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsSQGGFUJWLVAPFS-OHAJBOIKSA-N(1R,3S,4S,5S)-1,3,4-trihydroxy-5-{[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid338.3123.91e+00 g/l0.14-1.94InChI=1S/C16H18O8/c17-10-3-1-2-9(6-10)4-5-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b5-4+/t11-,12-,14-,16+/m0/s1O[C@H]1C[C@@](O)(C[C@H](OC(=O)\C=C\C2=CC=CC(O)=C2)[C@H]1O)C(O)=O-3.23182398091540753.3406302943561035Show Entry
Dihydrochlorogenic acid 3-O-(3-(3,4-dihydroxyphenyl)-propanoyl)-quinic acid PHUB0026062664356.110732224C16H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsRLGFSACCIOSKQS-NCZKRNLISA-N(1S,3R,4R,5R)-3-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid356.3274.24e+00 g/l-0.23-1.92InChI=1S/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1O[C@@H]1C[C@](O)(C[C@@H](OC(=O)CCC2=CC=C(O)C(O)=C2)[C@@H]1O)C(O)=O-3.23181656736580753.4040520429071566Show Entry
Caffeoyl-glycerol caffeoyl-glycerolPHUB0026072665254.079038171C12H14O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsNOHROAYVCRHDHO-HDMKULJXSA-N(2R)-2,3-dihydroxypropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate254.2388.13e-01 g/l0.05-2.50InChI=1S/C12H14O6/c13-6-9(14)7-18-12(17)4-2-8-1-3-10(15)11(16)5-8/h1-5,9,13-16H,6-7H2/b4-2+/t9-/m1/s1OC[C@@H](O)COC(=O)\C=C\C1=CC=C(O)C(O)=C1-2.96869171011186249.20861859947946Show Entry
Dihydrocaffeoyl-glycerol 3-(3,4-dihydroxyphenyl)-propanoyl-glycerol PHUB0026082666252.136159124C14H20O4Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available3-(3,4-dihydroxyphenyl)-propanoyl-glycerolAYXIHADKMJKTLQ-SNVBAGLBSA-N(2R)-2-methylbutyl 3-(3,4-dihydroxyphenyl)propanoate252.312.32e-01 g/l3.23-3.04InChI=1S/C14H20O4/c1-3-10(2)9-18-14(17)7-5-11-4-6-12(15)13(16)8-11/h4,6,8,10,15-16H,3,5,7,9H2,1-2H3/t10-/m1/s1CC[C@@H](C)COC(=O)CCC1=CC=C(O)C(O)=C1-6.289086660440679.28852374334475Show Entry
2-(3-hydroxyphenyl)-ethanol 2-(3-hydroxyphenyl)-ethanolPHUB0026092667138.068079562C8H10O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesMiscellaneous phenolic acid metabolitesAMQIPHZFLIDOCB-UHFFFAOYSA-N3-(2-hydroxyethyl)phenol138.1662.44e+01 g/l0.83-0.75InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2OCCC1=CC=CC(O)=C1-2.42277055569147410.057053446685627Show Entry
8,9-dihydroxy-p-mentha-1-en-7-oic acid glucuronide 8,9 dihydroxy-p-menth-1-en-7-oic acid glucuronide PHUB0026112669376.136946973C16H24O10Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available8-hydroxy-p-menth-1-en-7-oic acid-9-glucuronideYZZZVFBCHFYOKY-UHFFFAOYSA-N5-[2-(4-carboxycyclohex-3-en-1-yl)-2-hydroxypropoxy]-3,4,6-trihydroxyoxane-2-carboxylic acid376.3581.41e+01 g/l-0.72-1.43InChI=1S/C16H26O10/c1-16(6-17,8-4-2-7(3-5-8)13(20)21)26-12-10(19)9(18)11(14(22)23)25-15(12)24/h7-12,15,17-19,24H,2-6H2,1H3,(H,20,21)(H,22,23)CC(O)(COC1C(O)OC(C(O)C1O)C(O)=O)C1CCC(=CC1)C(O)=O-3.22975969064766983.28389065388416LimoneneShow Entry
hydroxy-p-menthan-7-oic acid 2-hydroxy-p-menthan-7-oic acidPHUB0026122670186.12559444C10H18O3Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableCEYDJYILNZYIBH-UHFFFAOYSA-N2-hydroxy-4-(propan-2-yl)cyclohexane-1-carboxylic acid186.2518.42e+00 g/l1.28-1.34InChI=1S/C10H18O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h6-9,11H,3-5H2,1-2H3,(H,12,13)CC(C)C1CCC(C(O)C1)C(O)=O-2.93582859984068544.71567309276215LimoneneShow Entry
hydroxy-p-menthan-7-oic acid glucuronide 2-hydroxy-p-menthan-7-oic acid glucuronidePHUB0026132671362.157682417C16H26O9Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-menthan-7-oic acid-2-glucuronideYMMUAFLTYVRZOI-UHFFFAOYSA-N6-{[2-carboxy-5-(propan-2-yl)cyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid362.375InChI=1S/C16H26O9/c1-6(2)7-3-4-8(14(19)20)9(5-7)24-13-11(18)10(17)12(15(21)22)25-16(13)23/h6-13,16-18,23H,3-5H2,1-2H3,(H,19,20)(H,21,22)CC(C)C1CCC(C(C1)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O-3.6864995263026783.297600972343084LimoneneShow Entry
hydroxy-p-menth-8-en-7-oic acid glucuronide I 2-hydroxy-p-menth-8-en-7-oic acid glucuronidePHUB0026142672360.142032353C16H24O9Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available2-hydroxy-p-menth-8-enoic-7-glucuronideNCSVWGXSKBNEHZ-UHFFFAOYSA-N3,4,6-trihydroxy-5-[2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-2-carboxylic acid360.3592.67e+01 g/l-0.94-1.13InChI=1S/C16H24O9/c1-6(2)7-3-4-8(9(17)5-7)15(22)25-13-11(19)10(18)12(14(20)21)24-16(13)23/h7-13,16-19,23H,1,3-5H2,2H3,(H,20,21)CC(=C)C1CCC(C(O)C1)C(=O)OC1C(O)OC(C(O)C1O)C(O)=O-2.9405661615831823.1206356520914507LimoneneShow Entry
hydroxy-p-menth-8-en-7-oic acid glucuronide II 2-hydroxy-p-menth-8-en-7-oic acid glucuronide PHUB0026152673360.142032353C16H24O9Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-menth-8-en-7-oic acid-2-glucuronideXLWVJNQLXWPKOP-UHFFFAOYSA-N6-{[2-carboxy-5-(prop-1-en-2-yl)cyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid360.359InChI=1S/C16H24O9/c1-6(2)7-3-4-8(14(19)20)9(5-7)24-13-11(18)10(17)12(15(21)22)25-16(13)23/h7-13,16-18,23H,1,3-5H2,2H3,(H,19,20)(H,21,22)CC(=C)C1CCC(C(C1)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O-3.6864995273119293.3019691431979563LimoneneShow Entry
hydroxy-p-menth-8-en-7-oic acid glycine I 2-hydroxy-p-menth-8-en-7-oic acid glycine PHUB0026162674227.115758031C11H17NO4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available2-hydroxy-p-menth-8-enoic-7-glycineCVDBZFRQEKWTLE-UHFFFAOYSA-N[2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarbonyl]carbamic acid227.261.39e+01 g/l0.56-1.21InChI=1S/C11H17NO4/c1-6(2)7-3-4-8(9(13)5-7)10(14)12-11(15)16/h7-9,13H,1,3-5H2,2H3,(H,12,14)(H,15,16)CC(=C)C1CCC(C(O)C1)C(=O)NC(O)=O-2.9248786487198753.885283154226569LimoneneShow Entry
hydroxy-p-menth-8-en-7-oic acid glycine II 2-hydroxy-p-menth-8-en-7-oic acid glycinePHUB0026172675241.131408096C12H19NO4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-menth-8-en-7-oic acid-2-glycineFYTKPOBWNNNMOU-UHFFFAOYSA-N2-[(carboxymethyl)amino]-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid241.2875.46e+00 g/l-0.65-1.65InChI=1S/C12H19NO4/c1-7(2)8-3-4-9(12(16)17)10(5-8)13-6-11(14)15/h8-10,13H,1,3-6H2,2H3,(H,14,15)(H,16,17)CC(=C)C1CCC(C(C1)NCC(O)=O)C(O)=O11.3847296439104911.931824466069225LimoneneShow Entry
Perillic acid sulfate p-mentha-1,8,dien-7-oic acid sulfate PHUB0026182676246.056194725C10H14O5SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-mentha-1,8-dienoic-7-sulfateVTTPXJFBCYGPCC-UHFFFAOYSA-N[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyloxy]sulfonic acid246.287.21e-01 g/l0.23-2.53InChI=1S/C10H14O5S/c1-7(2)8-3-5-9(6-4-8)10(11)15-16(12,13)14/h5,8H,1,3-4,6H2,2H3,(H,12,13,14)CC(=C)C1CCC(=CC1)C(=O)OS(O)(=O)=O-7.382081754501596-1.6153479664387163LimoneneShow Entry
Limonene-1,2-diol glucuronide I p-menth-8-en-1,2-diol glucuronide PHUB0026192677346.162767797C16H26O8Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-menth-8-en-1-ol-2-glucuronideZHMYUZSNXZNQIB-UHFFFAOYSA-N3,4,5-trihydroxy-6-{[2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid346.376InChI=1S/C16H26O8/c1-7(2)8-4-5-16(3,22)9(6-8)23-13-11(18)10(17)12(14(19)20)24-15(13)21/h8-13,15,17-18,21-22H,1,4-6H2,2-3H3,(H,19,20)CC(=C)C1CCC(C)(O)C(C1)OC1OC(C(O)C(O)C1O)C(O)=O-3.21454162860266333.5449640004146152LimoneneShow Entry
Limonene-1,2-diol glucuronide II p-menth-8-en-1,2-diol glucuronide PHUB0026202678346.162767797C16H26O8Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-menth-8-en-2-ol-1-glucuronideLFYWFNNHNASMER-UHFFFAOYSA-N3,4,5-trihydroxy-6-{[2-hydroxy-1-methyl-4-(prop-1-en-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid346.376InChI=1S/C16H28O8/c1-7(2)8-4-5-16(3,9(17)6-8)24-13-11(19)10(18)12(14(20)21)23-15(13)22/h7-13,15,17-19,22H,4-6H2,1-3H3,(H,20,21)CC(=C)C1CCC(C)(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1-3.24597357340552463.5804122283807005LimoneneShow Entry
Limonene-8,9-diol glucuronide I p-menth-1-en-8,9-diol glucuronide PHUB0026212679346.162767797C16H26O8Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-menth-1-en-9-ol-8-glucuronideDLBMQMVLMWCROS-UHFFFAOYSA-N3,4,5-trihydroxy-6-{[1-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}oxane-2-carboxylic acid346.376InChI=1S/C16H26O8/c1-8-3-5-9(6-4-8)16(2,7-17)24-13-11(19)10(18)12(14(20)21)23-15(13)22/h3,9-13,15,17-19,22H,4-7H2,1-2H3,(H,20,21)CC1=CCC(CC1)C(C)(CO)OC1OC(C(O)C(O)C1O)C(O)=O-3.07843035673989453.6758392885398163LimoneneShow Entry
Limonene-8,9-diol glucuronide II p-menth-1-en-8,9-diol glucuronidePHUB0026222680346.162767797C16H26O8Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-menth-1-en-8-ol-9-glucuronideCTCVXNHSBCSDIF-UHFFFAOYSA-N3,4,5-trihydroxy-6-[2-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propoxy]oxane-2-carboxylic acid346.376InChI=1S/C16H26O8/c1-8-3-5-9(6-4-8)16(2,22)7-23-13-11(18)10(17)12(14(19)20)24-15(13)21/h3,9-13,15,17-18,21-22H,4-7H2,1-2H3,(H,19,20)CC1=CCC(CC1)C(C)(O)COC1OC(C(O)C(O)C1O)C(O)=O-3.23187489070246373.529194877449809LimoneneShow Entry
8,9-dihydroxy-p-menthan-7-oic acid 8,9-dihydroxy-p-menthan-7-oic acidPHUB0026232681202.12050906C10H18O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailableBPQOJBDLNHDYDO-UHFFFAOYSA-N4-(1,2-dihydroxypropan-2-yl)cyclohexane-1-carboxylic acid202.252.97e+01 g/l0.48-0.83InChI=1S/C10H18O4/c1-10(14,6-11)8-4-2-7(3-5-8)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13)CC(O)(CO)C1CCC(CC1)C(O)=O-3.07152800789304074.542262294532053LimoneneShow Entry
8,9-dihydroxy-p-menthan-7-oic acid glucuronide Not AvailablePHUB0026242682378.152597037C16H26O10Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available8-hydroxy-p-menthan-7-oic acid-9-glucuronideQEZQNDAPWNOOHQ-UHFFFAOYSA-N378.374InChI=1S/C16H26O10/c1-16(24,8-4-2-7(3-5-8)13(19)20)6-25-12-10(18)9(17)11(14(21)22)26-15(12)23/h7-12,15,17-18,23-24H,2-6H2,1H3,(H,19,20)(H,21,22)CC(O)(COC1OC(C(O)C(O)C1O)C(O)=O)C1CCC(CC1)C(O)=OLimoneneShow Entry
8,9-dihydroxy-p-menthan-7-oic acid glucuronide II 8,9-dihydroxy-p-menthan-7-oic acid glucuronidePHUB0026252683378.152597037C16H26O10Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available9-hydroxy-p-menthan-7-oic acid-8-glucuronideCWPLPZRPMLMEKV-UHFFFAOYSA-N378.374InChI=1S/C16H26O10/c1-16(6-17,8-4-2-7(3-5-8)13(20)21)26-12-10(19)9(18)11(14(22)23)25-15(12)24/h7-12,15,17-19,24H,2-6H2,1H3,(H,20,21)(H,22,23)CC(CO)(OC1OC(C(O)C(O)C1O)C(O)=O)C1CCC(CC1)C(O)=OLimoneneShow Entry
8,9-dihydroxy-p-menthan-7-oic acid glucuronide III 8,9-dihydroxy-p-menthan-7-oic acid glucuronidePHUB0026262684378.152597037C16H26O10Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available8,9-dihydroxy-p-menthanoic-7-glucuronideSPBGAERACWXZRX-UHFFFAOYSA-N378.374InChI=1S/C16H26O10/c1-16(24,6-17)8-4-2-7(3-5-8)14(22)26-12-10(19)9(18)11(13(20)21)25-15(12)23/h7-12,15,17-19,23-24H,2-6H2,1H3,(H,20,21)CC(O)(CO)C1CCC(CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=OLimoneneShow Entry
8,9-epoxy-p-menth-1ene 8,9-epoxy-p-meth-1-enePHUB0026272685152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot AvailablePJGRMBOWSWHGDV-UHFFFAOYSA-N2-methyl-2-(4-methylcyclohex-3-en-1-yl)oxirane152.2373.66e-01 g/l2.62-2.62InChI=1S/C10H16O/c1-8-3-5-9(6-4-8)10(2)7-11-10/h3,9H,4-7H2,1-2H3CC1=CCC(CC1)C1(C)CO1-4.202588274651706LimoneneShow Entry
Dihydrocarveol glucuronide p-menth-8-en-6-ol glucuronide PHUB0026282686330.167853177C16H26O7Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-mentha-1-en-6-ol glucuronide; p-mentha-8-en-6-ol glucuronideFPYOBONSMBLNDR-UHFFFAOYSA-N330.377InChI=1S/C16H26O7/c1-7(2)9-5-4-8(3)10(6-9)22-14-12(18)11(17)13(15(19)20)23-16(14)21/h8-14,16-18,21H,1,4-6H2,2-3H3,(H,19,20)CC1CCC(CC1OC1OC(C(O)C(O)C1O)C(O)=O)C(C)=CLimoneneShow Entry
p-mentha-8-en-7-ol Not AvailablePHUB0026292687154.1357652C10H18ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-mentha-1-7-olGMYHXOPIKMGWOM-UHFFFAOYSA-N[4-(prop-1-en-2-yl)cyclohexyl]methanol154.2536.76e-01 g/l2.88-2.36InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3CC(=C)C1CCC(CO)CC1-1.642734036134746717.643040612403414Show Entry
p-mentha-8-en-7-ol glucuronide Not AvailablePHUB0026302688330.167853177C16H26O7Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-mentha-1-en-7-ol glucuronideNXZVFWQWQULPST-UHFFFAOYSA-N3,4,5-trihydroxy-6-{[4-(prop-1-en-2-yl)cyclohexyl]methoxy}oxane-2-carboxylic acid330.377InChI=1S/C16H26O7/c1-8(2)10-5-3-9(4-6-10)7-22-14-12(18)11(17)13(15(19)20)23-16(14)21/h9-14,16-18,21H,1,3-7H2,2H3,(H,19,20)CC(=C)C1CCC(COC2OC(C(O)C(O)C2O)C(O)=O)CC1-3.68649209830214143.6252072741347217Show Entry
Perillyl-beta-D-glucuronide p-mentha-1,8-dien-7-ol glucuronidePHUB0026312689328.152203113C16H24O7Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-mentha-1,8-dienol-7-glucuronideUSSVDYQHMLZFBY-BBYIEOQPSA-N(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methoxy}oxane-2-carboxylic acid328.3611.34e+01 g/l0.41-1.39InChI=1S/C16H24O7/c1-8(2)10-5-3-9(4-6-10)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3,10-14,16-19H,1,4-7H2,2H3,(H,20,21)/t10?,11-,12-,13+,14-,16+/m0/s1CC(=C)C1CCC(CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC1-3.68650003291721933.5847715966694316LimoneneShow Entry
p-menth-2,8-dien-1-ol p-menth-2,8-dien-1-olPHUB0026322690152.120115135C10H16ONot AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-mentha-2,8-dien-1-olMKPMHJQMNACGDI-UHFFFAOYSA-N1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol152.2379.70e-01 g/l2.58-2.20InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3CC(=C)C1CCC(C)(O)C=C1-1.37822131482770618.247779344243927LimoneneShow Entry
dihydroperillic acid methyl ester p-menth-8-en-7-oic-acid methyl esterPHUB0026332691182.13067982C11H18O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablemethyl p-menth-8-en-7-carboxylateBPHNIGJZJBBHCU-UHFFFAOYSA-Nmethyl 4-(prop-1-en-2-yl)cyclohexane-1-carboxylate182.2633.68e-01 g/l3.01-2.69InChI=1S/C11H18O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h9-10H,1,4-7H2,2-3H3COC(=O)C1CCC(CC1)C(C)=C-7.06287921553948LimoneneShow Entry
perillic acid methyl ester methyl p-mentha-1,8-dien-7-carboxylatePHUB0026342692180.115029755C11H16O2Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Availablep-mentha-1,8-dien-7-oic acid methyl esterJMMLJZJUVKEVCK-UHFFFAOYSA-Nmethyl 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate180.2475.46e-01 g/l3.27-2.52InChI=1S/C11H16O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h6,9H,1,4-5,7H2,2-3H3COC(=O)C1=CCC(CC1)C(C)=C-6.844979338240392LimoneneShow Entry
1,4-O-Dicaffeoylquinic acid Not AvailablePHUB0026352693516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available1,4-Bis(3,4-dihydroxycinnamoyl)quinic acidIYXQRCXQQWUFQV-UHFFFAOYSA-N1182-34-9516.4551.35e-01 g/l2.06-3.58InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O Globe artichokeShow Entry
Blueberry (Poly)phenols Not AvailablePHUB0026362694PolyphenolsNot specifiedNot AvailableNot AvailableNot AvailableNot AvailableCaffeic acid / Cinnamic acid / Coumaric acid (p-) / Ferulic acid / Isoferulic acid / Ferulic acid-4'-O-glucuronideShow Entry
Coffee Chlorogenic acids Not AvailablePHUB0026372695PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableCaffeic acid / Dihydrocaffeic acid / 3-(3'-Hydroxyphenyl)propionic acid / 4-Hydroxyphenylpropionic acid / Dihydrocoumaroylquinic acid / 3-Dihydrocaffeoylquinic acid / 4-Dihydrocaffeoylquinic acid / 5-Dihydrocaffeoylquinic acid / Coumaric acid (p-) / Ferulic acid / Isoferulic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Feruloylglycine / Coumaric acid-3'-glucuronide / Coumaric acid-4'-O-glucuronide / Coumaric acid-4'-sulfate / Isoferulic acid-3'-sulfate / Isoferulic acid-3'-O-glucuronide / Caffeic acid 3'-sulfate / caffeic acid-3'-O-glucuronide / caffeic acid-4'-O-glucuronide / caffeic acid-4-O-sulfate / Methylferulic acid / 3-Caffeoylquinic acid lactone-sulfate / 4-Caffeoylquinic acid lactone-sulfate / 3-Caffeoylquinic acid-sulfate / 4-Caffeoylquinic acid-sulfate / Caffeoylquinic acid lactone sulfate / Feruloylquinic lactone glucuronide / 4-Caffeoylquinic-1,5-lactone / 5-Caffeoylquinic acid-3'-sulfate / 5-Caffeoylquinic acid-4'-sulfate / 3-Feruloylquinic-1,5-lactone / 4-Feruloylquinic-1,5-lactone / 5-Feruloylquinic acid-4'-glucuronide / 5-Feruloylquinic acid-4'-sulfate / 3-Caffeoylquinic-1,5-lactone / p-Hydroxybenzaldehyde / Dihydroferulic acid / Hippuric acid / Vanilloyl-glycine / Dihydrocaffeic acid-3'-O-glucuronide / Dihydrocaffeic acid-4'-sulfate / Isovanillic acid-3-O-glucuronide / Protocatechuic acid-3-O-glucuronide / Vanillic acid 4-O-glucuronide / Vanillic acid-4-O-sulfate / Dihydroisoferulic acid / Dihydroisoferulic acid-3'-glucuronide / Dihydroferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-sulfate / Benzoic acid-4-O-glucuronide / Benzoic acid-4-O-sulfate / 3-Phenylpropionic acid-4'-O-glucuronide / Dihydrocaffeic acid-3-sulfate / Dihydroisoferulic acid-3'-O-sulfate / Methylpyrogallol-O-sulfate / catechol-2-glucuronide / 3-(Phenyl)propionic acid-4′-sulfate / 3-(phenyl)propionic acid-3′-sulfate / Caffeic acid sulfate / isoFeruloylglycine / 3',4'-Dimethoxyphenylpropanoic acid / 3-Dihydroferuloylquinic acid / 5-Dihydroferuloylquinic acid / Dihydrocaffeoylquinic acid-glucuronide / 3-(3′-Hydroxyphenyl)propionic acid-glucuronide / Syringic acid-4-sulfate / Trimethoxycinnamic acid-sulfate / Coumaroylquinic lactone-glucuronide / Catechol-sulfate / Methylcatechol-sulfate / Guaiacol sulfate / Guaiacol glucuronideShow Entry
Cranberry (Poly)phenols Not AvailablePHUB0026382696PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableCaffeic acid / Cinnamic acid / Coumaric acid (m-) / Coumaric acid (o-) / Coumaric acid (p-) / Ferulic acid-4'-sulfate / Isoferulic acid-3'-O-glucuronide / caffeic acid-3'-O-glucuronide / caffeic acid-4'-O-glucuronide / Ferulic acid / Isoferulic acid / Sinapic acid / Ferulic acid-4'-O-glucuronide / Coumaric acid-4'-O-glucuronide / Isoferulic acid-3'-sulfateShow Entry
Globe artichoke (Poly)phenols Not AvailablePHUB0026392697PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableCaffeic acid / 3-Feruloylquinic acid / 4-Feruloylquinic acid / Isoferulic acid / Coumaric acid-4'-sulfate / Isoferulic acid-3'-sulfate / Caffeic acid 3'-sulfate / caffeic acid-4'-O-glucuronide / caffeic acid-4-O-sulfate / Ferulic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Isoferulic acid-3'-O-glucuronide / caffeic acid-3'-O-glucuronideShow Entry
Olive oil (Poly)phenols Not AvailablePHUB0026402698PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableCaffeic acid / Ferulic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Coumaric acid-4'-sulfate / Caffeic acid sulfate / Hydroxytyrosol acetate sulfate / Hydroxytyrosol sulfateShow Entry
Rosemary tea (poly)phenols Not AvailablePHUB0026412699PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableCaffeic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Isoferulic acid-3'-sulfate / Isoferulic acid-3'-O-glucuronide / 3,3'-Dimethoxyrosmarinic acid-4-glucuronide / 3'-Methoxyrosmarinic acid-4'-glucuronide / Dimethoxyrosmarinic acid-sulfate / 3',4-Dimethoxyrosmarinic acid / 3,4'-Dimethoxyrosmarinic acid-4-glucuronide / Methoxyrosmarinic acid-sulfate / Ferulic acid / Isoferulic acid / Feruloylglycine / isoFeruloylglycineShow Entry
Tomato (Poly)phenols Not AvailablePHUB0026422700PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableCaffeic acid / Coumaric acid (p-) / Isoferulic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Caffeic acid glucuronide / Ferulic acid / Coumaric acid-4'-O-glucuronide / Coumaric acid-4'-sulfate / Caffeic acid sulfateShow Entry
Yerba mate Chlorogenic acids Not AvailablePHUB0026432701PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableDihydrocaffeic acid / 4-Hydroxyphenylpropionic acid / Dihydrocoumaroylquinic acid / 3-Dihydrocaffeoylquinic acid / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Caffeic acid 3'-sulfate / Caffeoylquinic acid lactone sulfate / Isoferulic acid / Dihydroferulic acid / Feruloylglycine / Dihydrocaffeic acid-3'-O-glucuronide / Dihydrocaffeic acid-4'-sulfate / Isoferulic acid-3'-O-glucuronide / Dihydroisoferulic acid / Dihydroisoferulic acid-3'-glucuronide / Dihydroferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-sulfate / 3-Phenylpropionic acid-4'-O-glucuronide / Dihydrocaffeic acid-3-sulfate / Dihydroisoferulic acid-3'-O-sulfate / 3-(Phenyl)propionic acid-4′-sulfate / isoFeruloylglycine / 3-Dihydroferuloylquinic acid / 5-Dihydroferuloylquinic acidShow Entry
Grape (Poly)phenols Not AvailablePHUB0026442702PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableCaffeic acid / Coumaric acid (p-) / Ferulic acid / Ferulic acid-4'-sulfate / Caffeic acid 3'-sulfate / Feruloylglycine / Coumaric acid-4'-sulfate / Isoferulic acid-3'-sulfate / Isoferulic acid-3'-O-glucuronide / caffeic acid-4-O-sulfateShow Entry
Orange (Poly)phenols Not AvailablePHUB0026452703PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableFerulic acid-4'-sulfate / Feruloylglycine / Ferulic acid-4'-O-glucuronide / Isoferulic acid-3'-O-glucuronideShow Entry
Propolis (Poly)phenols Not AvailablePHUB0026462704PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableCoumaric acid (p-) / artepillin C-4-O-β-D-glucuronideShow Entry
Artepillin C 3, 5-diprenyl-4-hydroxycinnamic acidPHUB0026472705300.172544633C19H24O3PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot Available3, 5-diprenyl-4-hydroxycinnamic acid; ArtCKABCFARPAMSXCC-JXMROGBWSA-N(2E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid300.3983.40e-03 g/l4.70-4.95InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+CC(C)=CCC1=CC(\C=C\C(O)=O)=CC(CC=C(C)C)=C1O-6.0581007622507393.7410680842046586artepillin C-4-O-β-D-glucuronide / Artepillin CShow Entry
Red Raspberries Anthocyanins Not AvailablePHUB0026482706PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableFerulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Isoferulic acid-3'-O-glucuronide / Ferulic acid / Isoferulic acid-3'-sulfate / Caffeic acid 3'-sulfateShow Entry
Wheat (Poly)phenols Not AvailablePHUB0026492707PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableFerulic acidShow Entry
Hazelnut Flavan-3-ols Not AvailablePHUB0026512709PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available(Epi)catechin O-sulfate / (Epi)gallocatechin O-glucuronide / Methoxy-(epi)catechin-sulfate / (Epi)catechin-sulfate-glucuronide / Methoxy-(epi)catechin-glucuronide / (Epi)catechin-disulfate / Procyanidin B-type sulfate / (Epi)gallocatechin O-sulfate / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Isoferulic acid-3'-O-glucuronide / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(Phenyl)-γ-valerolactone-4'-glucuronide / 5-(Phenyl)valeric acid-methoxy-sulfate / 5-(Phenyl)valeric acid-3′-glucuronide / 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate / 5-(Phenyl)valeric acid-3′-sulfateShow Entry
Oat (Poly)phenols Not AvailablePHUB0026522710PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableFerulic acid-4'-O-glucuronide / Feruloylglycine / Isoferulic acid-3'-sulfate / Sinapic acid-O-sulfate / Isoferulic acid-3'-O-glucuronide / Hydroxycinnamic acid sulfate / Caffeic acid sulfateShow Entry
Red grape pomace (Poly)phenols Not AvailablePHUB0026532711PolyphenolsNot specifiedNot specifiedNot AvailableNot AvailableNot AvailableFerulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Feruloylglycine / Sinapic acid-O-sulfateShow Entry
Red Wine Flavan-3-ols Not AvailablePHUB0026542712PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available5-(3',4'-dihydroxyphenyl)-γ-valerolactone / (Epi)catechin O-sulfate / Methoxy-(epi)catechin-sulfate / (Epi)catechin O-glucuronide / Methoxy-(epi)catechin-glucuronide / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactoneShow Entry
Red Grape pomace Flavan-3-ols Not AvailablePHUB0026552713PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available5-(3',4'-dihydroxyphenyl)-γ-valerolactone / 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone / (Epi)catechin O-sulfate / Methoxy-(epi)catechin-sulfate / (Epi)catechin-sulfate-glucuronide / (Epi)catechin O-glucuronide / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(Phenyl)-valeric acid-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate / Methoxy-(epi)catechin-glucuronide / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactoneShow Entry
Cocoa Flavan-3-ols Not AvailablePHUB0026562714PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available(Epi)catechin O-glucuronide / Methoxy-(epi)catechin-sulfate / (Epi)catechin-sulfate-glucuronide / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(3',4'-dihydroxyphenyl)-γ-valerolactone / 3-Hydroxybenzoic acid / Protocatechuic acid / 3',4'-Dihydroxyphenylacetic acid / Dihydrocaffeic acid / Ferulic acid / Isoferulic acid / 3-(3'-Hydroxyphenyl)propionic acid / 3'-Hydroxyphenylacetic acid / 5-(3'-Hydroxyphenyl)-gamma-valerolactone / 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate / 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate / 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide / Homovanillic acid / 3-Hydroxyhippuric acid / Dihydroferulic acid / 4-Hydroxyhippuric acid / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide / (-)-Epicatechin 3'-O-glucuronide / (−)-Epicatechin-sulfate / (Epi)catechin / (Epi)catechin O-sulfate / (-)-Epicatechin 3'-O-sulfate / 3'-O-Methyl-(-)-epicatechin 5-O-sulfate / 3'-O-Methyl-(-)-epicatechin 7-O-sulfate / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactoneShow Entry
Green tea Flavan-3-ols Not AvailablePHUB0026572715PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available5-(4’-hydroxyphenyl)-gamma-valerolactone / 5-(3',4'-dihydroxyphenyl)-γ-valerolactone / (Epi)catechin O-sulfate / (Epi)gallocatechin O-glucuronide / Methoxy-(epi)gallocatechin-glucuronide / Methoxy-(epi)catechin-sulfate / (Epi)catechin-sulfate-glucuronide / (Epi)catechin O-glucuronide / Methoxy-(epi)catechin-glucuronide / Methoxy-(epi)gallocatechin-sulfate-glucuronide / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Hydroxyphenyl)-γ-valerolactone-glucuronide / 5-(Dihydroxyphenyl)-γ-valerolactone-glucuronide / 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-sulfate / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-glucuronide / 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate / 5-(Phenyl)-γ-valerolactone-4',5'-disulfate / 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate / 3-Hydroxybenzoic acid / (−)-Epigallocatechin-glucuronide / (−)-Epigallocatechin-sulfate / Methoxy-(−)-epigallocatechin-glucuronide / Methoxy-(−)-epigallocatechin-sulfate / Hippuric acid / Syringic acid-4-O-glucuronide / Benzoic acid-sulfate / 3,5-Dimethoxy-hydroxybenzoic acid-4-sulfate / Hippuric acid-sulfate / 5-(Dihydroxyphenyl)-γ-valerolactone-sulfate / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-glucuronide / Benzoic acid-3-sulfate / 3-Methoxy-trihydroxybenzoic acid / Methoxy-dihydroxybenzoic acid-sulfate / Trihydroxybenzoic acid-glucuronide / Methoxy-dihydroxybenzoic acid-glucuronide / (-)-Epicatechin glucuronide / Methoxy-(−)-epicatechin-sulfate / (-)-Epicatechin sulfoglucuronide / (−)-Epicatechin-sulfate / Methoxy-(−)-epigallocatechin-sulfate-glucuronide / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-methoxy / p-Hydroxybenzoic acid / 4'-Hydroxyphenylacetic acid / Catechol / Homovanillic acid / Pyrogallol / 3-(3'-Hydroxyphenyl)hydracrylic acid / 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone / (-)-Epicatechin 3'-O-glucuronide / 4'-O-methyl(epi)gallocatechin O-glucuronide / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone / Methyl-(-)-epicatechin sulfateShow Entry
Almond Flavan-3-ols Not AvailablePHUB0026582716PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available(Epi)catechin O-sulfate / 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate / Methoxy-(epi)catechin-sulfate / (Epi)catechin O-glucuronide / Methoxy-(epi)catechin-glucuronide / 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate / 5-(Phenyl)-γ-valerolactone-3′-methoxy-4′-glucuronide / 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-glucuronide / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronideShow Entry
Apple Flavan-3-ols Not AvailablePHUB0026592717PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available5-(Phenyl)-gamma-valerolactone-3'-sulfate / 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate / 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate / 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate / 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide / 4-Hydroxy-5-(phenyl)valeric acid-methoxy-sulfate / 5-(3',4'-dihydroxyphenyl)-γ-valerolactone / (Epi)catechin O-sulfate / Methoxy-(epi)catechin-sulfate / (Epi)catechin-sulfate-glucuronide / (Epi)catechin O-glucuronide / (Epi)catechin-disulfate / 5-(Phenyl)-γ-valerolactone-glucuronide / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone / 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronideShow Entry
Black tea Flavan-3-ols Not AvailablePHUB0026602718PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available(Epi)catechin O-sulfate / (Epi)gallocatechin-3-O-gallate O-sulfate / Methoxy-(epi)catechin-sulfate / Methoxy-(Epi)gallocatechin-sulfate / Dimethoxy-(epi)gallocatechin-sulfate / Methoxy-(epi)catechin-3-O-gallate-sulfate / Methoxy-(epi)catechin-3-O-gallate-sulfate-glucuronide / (Epi)catechin 3-O-gallate O-sulfate / (Epi)catechin-3-O-gallate-sulfate-glucuronide / Methoxy-(epi)gallocatechin-3-O-gallate-sulfate / 3-Hydroxyhippuric acid / Hippuric acid / Homovanillic acid sulfate / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-sulfate / 5-(Phenyl)-γ-valerolactone-methoxy-sulfate / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-5′-methoxy-3′-glucuronide / Pyrogallol 2-O-glucuronide / 1-methoxy-benzene-2-sulfate / 2-methoxy-benzene-1-sulfate / catechol-2-glucuronide / Hydroxy-benzene-sulfate / 5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone 3′-glucuronide / 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone 4′-glucuronide / 5-(4′,5′-Dihydroxyphenyl)-γ-valerolactone 3′-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-methoxy-glucuronide / 5-(Hydroxyphenyl)-γ-valerolactone-sulfate-glucuronide / 4-Hydroxy-5-(hydroxyphenyl)valeric acid-sulfate / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(Phenyl)-γ-valerolactone-4'-glucuronide / 5-(Phenyl)valeric acid-methoxy-sulfate / 4-Hydroxy-5-(phenyl)valeric acid-methoxy-sulfate / 4-Hydroxy-5-(hydroxyphenyl)valeric acid-glucuronide / 4-Hydroxy-5-(phenyl)valeric acid-methoxy-glucuronide / 4-Hydroxy-5-(hydroxyphenyl)valeric acid-methoxy-glucuronide / Pyrogallol 2-O-sulfate / (Epi)gallocatechin-3-O-gallate / (Epi)catechin-3-O-gallate / 3-Hydroxybenzoic acid / p-Hydroxybenzoic acid / Gallic acid / Protocatechuic acid / 3',4'-Dihydroxyphenylacetic acid / 4'-Hydroxyphenylacetic acid / Catechol / Dihydrocaffeic acid / Phloretic acid / Ferulic acid / Isoferulic acid / Pyrogallol / 3'-Hydroxyphenylacetic acid / Phenylacetic acid / Phloroglucinol / 4-Hydroxymandelic acid / 4-hydroxy-5-(3',4'-dihydroxyphenyl)valeric acid / (-)-Epicatechin glucuronide / Methoxy-(−)-epicatechin-glucuronide / Ferulic acid-4'-O-glucuronide / Ferulic acid-4'-sulfate / Dihydrocaffeic acid-3'-O-glucuronide / Dihydrocaffeic acid-4'-sulfate / Protocatechuic acid-3-O-sulfate / 4-Hydroxyhippuric acid / Dihydroferulic acid-4'-O-glucuronide / Dihydroferulic acid-4'-sulfate / Benzoic acid-4-O-sulfate / Vanillylmandelic acid / Dihydrocaffeic acid-3-sulfate / Caffeic acid 3'-sulfate / 4'-O-Methylgallic acid / 3'-Methoxy-4'-hydroxyphenylacetic acid / 3-Hydroxybenzoic acid-4-sulfate / Pyrogallol 1-O-sulfate / 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate / 5-(Hydroxyphenyl)-γ-valerolactone-glucuronide / 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate / 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate / 4-Hydroxy-5-(phenyl)valeric acid-4'-sulfate / 5-(4'-Hydroxyphenyl)valeric acid-3'-glucuronide / 5-(3'-Hydroxyphenyl)valeric acid-4'-glucuronide / 5-(Phenyl)valeric acid-sulfate / 5-(Phenyl)valeric acid-glucuronide / 3-(Phenyl)propionic acid-4′-sulfate / 3′-Methoxyphenylacetic acid-4′-sulfate / 4′-Methoxyphenylacetic acid-3′-sulfate / Methoxyphenylacetic acid-glucuronide / Benzoic acid-3-sulfate / 3-Methoxy-trihydroxybenzoic acid / (−)-Epigallocatechin-glucuronide / Methoxy-(−)-epigallocatechin-sulfate / Resorcinol glucuronide / O-Methyl(epi)catechin-3-O-gallate O-sulfate / O-Methyl(epi)gallocatechin-3-O-gallate O-sulfateShow Entry
Chocolate flavan-3-ols Not AvailablePHUB0026612719PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableHippuric acid / 4-Hydroxyhippuric acidShow Entry
Cranberry Flavan-3-ols Not AvailablePHUB0026622720PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot Available5-(3',4'-dihydroxyphenyl)-γ-valerolactone / 5-(Phenyl)-γ-valerolactone-4′-sulfate / 5-(Phenyl)-gamma-valerolactone-3'-sulfate / 5-(4′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-sulfate-glucuronide / 5-(Phenyl)-γ-valerolactone-methoxy-glucuronide / 5-(Phenyl)-γ-valerolactone-3′-glucuronide / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate / 5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-glucuronide / 5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate / 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate / 5-(3′-Hydroxyphenyl)-γ-valerolactone-4′-glucuronide / 5-(Phenyl)-γ-valerolactone-4'-glucuronide / 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate / 5-(3',4'-dihydroxyphenyl)-gamma-valerolactoneShow Entry
Grape Flavan-3-ols Not AvailablePHUB0026632721PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableMethoxy-(Epi)gallocatechin-sulfate / (Epi)catechin O-glucuronide / Methoxy-(epi)catechin-glucuronideShow Entry
Red Apple Flavan-3-ols Not AvailablePHUB0026642722PolyphenolsFlavonoidsFlavan-3-olsNot AvailableNot AvailableNot AvailableShow Entry
Scopoletin 7-glucoside 3-(1,1-Dimethylallyl)scopoletin 7-glucosidePHUB0026652723422.157682417C21H26O9PolyphenolsCoumarins and FuranocoumarinsNot AvailableNot AvailableNot AvailableNot AvailableUSJIZVPRNYRDEY-UHFFFAOYNA-N208333-72-66-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one422.431.37e+00 g/l0.90-2.49InChI=1/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(=O)C(=CC2=C1)C(C)(C)C=C-2.981092354943604612.200013122172626Roman camomileShow Entry
Chamazulene 1,4-Dimethyl-7-ethylazulenePHUB0026662724184.125200515C14H16TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableGXGJIOMUZAGVEH-UHFFFAOYSA-N529-05-57-ethyl-1,4-dimethylazulene184.2822.24e-01 g/l5.45-2.92InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3CCC1=CC=C(C)C2=CC=C(C)C2=C1Roman camomileShow Entry
Curcuminoids Not AvailablePHUB0026672725PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableTetrahydrocurcumin / hexahydrocurcumin / octahydrocurcumin / Demethoxycurcumin / BisdemethoxycurcuminShow Entry
3,4-DHPEA-EA glucuronide Not AvailablePHUB0026682726Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolites3,4-DHPEA-EAShow Entry
Vanillin-4-glucuronide Not AvailablePHUB0026692727328.079432095C14H16O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsFHLOUKKMIKQAHL-BYNIDDHOSA-N(2R,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid328.2731.11e+01 g/l-0.74-1.47InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1[H][C@@]1(OC2=C(OC)C=C(C=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O-3.68682797606392983.0318887892787645VanillinShow Entry
4-Methoxy-phenylethanol sulfate Not AvailablePHUB0026702728Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolitesTyrosolShow Entry
4-Methoxy-phenylethanol glucuronide Not AvailablePHUB0026712729Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolitesTyrosolShow Entry
Homovanillyl alcohol-4′-O-β-glucuronide Not AvailablePHUB0026722730344.110732224C15H20O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsFPHRLHBSOJUFOE-XIPBYXJENA-N344.3161.12e+01 g/l-0.83-1.49InChI=1/C15H20O9/c1-22-9-6-7(4-5-16)2-3-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-3,6,10-13,15-19H,4-5H2,1H3,(H,20,21)/t10-,11-,12+,13-,15+/s2[H][C@@]1(OC2=C(OC)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OHomovanillyl alcoholShow Entry
Homovanillic alcohol glucuronide Homovanillic alcohol glucuronidePHUB0026732731Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsVirgin olive oil Secoiridoids / HydroxytyrosolShow Entry
Homovanillic alcohol sulfate Not AvailablePHUB0026742732Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsVirgin olive oil SecoiridoidsShow Entry
Hydroxytyrosol glucuronide Hydroxytyrosol glucuronide PHUB0026752733Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolitesHydroxytyrosol / Virgin olive oil SecoiridoidsShow Entry
Hydroxytyrosol sulfate Hydroxytyrosol-sulfatePHUB0026762734Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolitesHydroxytyrosol / Virgin olive oil Secoiridoids / Olive oil (Poly)phenolsShow Entry
Hydroxytyrosol sulfoglucuronide Not AvailablePHUB0026772735Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolitesHydroxytyrosolShow Entry
Virgin olive oil Secoiridoids Not AvailablePHUB0026782736Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableHomovanillic acid sulfate / Homovanillic acid / Hydroxytyrosol acetate sulfate / Hydroxytyrosol sulfate / Homovanillic alcohol glucuronide / Homovanillic alcohol sulfate / Hydroxytyrosol glucuronideShow Entry
3,4-DHPEA-EDA glucuronide Not AvailablePHUB0026792737Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesOleuropein metabolites3,4-DHPEA-EDAShow Entry
Schizandrin   Not AvailablePHUB0026802738432.21480337C24H32O7Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableYEFOAORQXAOVJQ-UHFFFAOYNA-N3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-9-ol432.5131.17e-02 g/l3.76-4.57InChI=1/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3COC1=CC2=C(C(OC)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)(O)C(C)C2-2.956382207501732814.639729749653101Show Entry
Schisandrol B   Not AvailablePHUB0026812739416.183503242C23H28O7Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableZWRRJEICIPUPHZ-SFDCACGMSA-N(9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol416.472.60e-02 g/l3.37-4.21InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1[H][C@@]1(C)CC2=CC3=C(OCO3)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2C[C@@]1(C)O-2.95645830216118914.639555779238249Show Entry
Gomisin N   Not AvailablePHUB0026822740400.188588622C23H28O6Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableRTZKSTLPRTWFEV-OLZOCXBDSA-N(9R,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaene400.4716.62e-03 g/l4.37-4.78InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1COC1=C(OC)C(OC)=C2C(C[C@@H](C)[C@@H](C)CC3=CC4=C(OCO4)C(OC)=C23)=C1-4.196413763613773Show Entry
Cyanidin-diglucuronide Not AvailablePHUB0026832741Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)CyanidinShow Entry
Cyanidin-3-glucoside-disulfate Not AvailablePHUB0026842742Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)CyanidinShow Entry
Methyl-cyanidin Not AvailablePHUB0026852743Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)Methyl-cyanidinShow Entry
Methyl-cyanidin-3-glucoside Not AvailablePHUB0026862744Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)Methyl-cyanidin-3-glucosideShow Entry
Cyanidin-3-o-(2′′-o-xylosyl)rutinoside Not AvailablePHUB0026872745757.21857014C33H41O20PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableMSUVUDCULKNUJL-UHFFFAOYNA-O757.674.16e+00 g/l-0.05-2.28InChI=1/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OCyanidin-3-o-(2′′-o-xylosyl)rutinosideShow Entry
Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside Not AvailablePHUB0026882746935.245178814C42H47O24PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableYZJPIJNLTTVHHD-GXKMNUNHSA-O935.8138.59e-01 g/l1.21-3.05InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(35(56)31(52)27(13-44)64-42)66-41-37(58)34(55)32(53)28(65-41)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OCyanidin 3-(caffeoyl-sophoroside) 5-glucosideShow Entry
Cyanidin-3-glucoside-sulfate Not AvailablePHUB0026892747Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)CyanidinShow Entry
Cyanidin 3-O-(6″-O-α-rhamnopyranosyl-β-galactopyranoside) Not AvailablePHUB0026902748595.165746718C27H31O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableUSNPULRDBDVJAO-YSSHIYQNSA-O595.5299.72e-01 g/l0.48-2.81InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m1/s1[H][C@]1(C)O[C@]([H])(OC[C@]2([H])O[C@]([H])(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])OCyanidin 3-O-(6″-O-α-rhamnopyranosyl-β-galactopyranoside)Show Entry
Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside) Not AvailablePHUB0026912749919.250264194C42H47O23PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableLTQBSQHGAPPKMB-RCSPAENHSA-O919.8143.48e-01 g/l1.28-3.44InChI=1S/C42H46O23/c1-57-25-8-16(2-5-21(25)45)3-7-30(48)58-13-28-31(49)34(52)37(55)41(64-28)60-15-29-32(50)35(53)39(59-14-27-33(51)36(54)40(56)62-27)42(65-29)63-26-12-19-22(46)10-18(43)11-24(19)61-38(26)17-4-6-20(44)23(47)9-17/h2-12,27-29,31-37,39-42,49-56H,13-15H2,1H3,(H4-,43,44,45,46,47,48)/p+1/t27?,28-,29-,31-,32+,33+,34+,35+,36-,37-,39-,40-,41-,42-/m1/s1[H][C@@]1(O)OC([H])(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C[O+]=C(O)C=CC4=CC(OC)=C(O)C=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])OCyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside)Show Entry
Cyanidin-3-(2′′-xylose-6′′-sinapoyl-glucose-galactoside) Not AvailablePHUB0026922750949.260828878C43H49O24PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableATUAHHCEJMJXSV-YMDQUJLASA-O949.843.17e-01 g/l1.31-3.49InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)40(61-14-27-34(52)37(55)41(57)64-27)43(67-29)65-26-12-19-21(46)10-18(44)11-23(19)63-39(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-38,40-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/b6-3-/t27?,28-,29-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-,43-/m1/s1[H][C@@]1(O)OC([H])(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C\[O+]=C(/O)\C=C/C4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])OCyanidin-3-(2′′-xylose-6′′-sinapoyl-glucose-galactoside)Show Entry
Cyanidin-3-(2′′-xylose-6-glucose-galactoside) Not AvailablePHUB0026932751743.202920076C32H39O20PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableNAGIWHJSMHJSTH-RQGLMVIFNA-O743.6433.05e+00 g/l-0.34-2.41InChI=1/C32H38O20/c33-7-18-21(38)24(41)27(44)31(51-18)47-9-20-22(39)25(42)29(46-8-19-23(40)26(43)30(45)49-19)32(52-20)50-17-6-12-14(36)4-11(34)5-16(12)48-28(17)10-1-2-13(35)15(37)3-10/h1-6,18-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t18-,19?,20-,21-,22+,23+,24+,25+,26-,27-,29-,30-,31-,32-/s2OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](OCC3O[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1OCyanidin-3-(2′′-xylose-6-glucose-galactoside)Show Entry
3'-Methoxycyanidin Not AvailablePHUB0026942752301.070664559C16H13O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)XFDQJKDGGOEYPI-UHFFFAOYSA-O3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium301.2732.38e-02 g/l2.61-4.15InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O-4.901363531884226.0123365353908715Show Entry
4'-Methoxycyanidin Not AvailablePHUB0026952753301.070664559C16H13O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)WWYPDVCAOKXSSR-UHFFFAOYSA-O3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1lambda4-chromen-1-ylium301.2732.49e-02 g/l1.92-4.13InChI=1S/C16H12O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1COC1=C(O)C=C(C=C1)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1-4.9110880881259416.012970950722837Show Entry
Peonidin 3-sophoroside 5-glucoside   Not AvailablePHUB0026962754787.229134825C34H43O21PolyphenolsFlavonoidsAnthocyanins(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)JRZVFIAPPQXNCE-HRTNZEMOSA-O787.6963.93e+00 g/l-0.65-2.32InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=[O+]C(=C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C23)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])OShow Entry
Methylcyanidin 3-O-glucoside   Not AvailablePHUB0026972755463.123487981C22H23O11PolyphenolsFlavonoidsAnthocyanins(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)ZZWPMFROUHHAKY-JCCRHKSSNA-O5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium463.4144.18e-01 g/l1.18-3.08InChI=1/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22?/s2[H][C@]1(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O-2.98109237992802626.395525209261993Show Entry
Methylcyanidin 3-rutinoside Not AvailablePHUB0026982756609.181396783C28H33O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableONQVTPMFYSRRLL-LUDZHGAYNA-O609.5567.21e-01 g/l0.77-2.95InChI=1/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/s2[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(OC)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O6.39552464605778Methylcyanidin 3-rutinosideShow Entry
Methylcyanidin 3-xylosylrutinoside   Not AvailablePHUB0026992757PolyphenolsFlavonoidsAnthocyanins(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)Methylcyanidin 3-xylosylrutinosideShow Entry
Methylcyanidin-3-galactoside   Not AvailablePHUB0027002758PolyphenolsFlavonoidsAnthocyanins(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)Methylcyanidin-3-galactosideShow Entry
Cyanidin-3-(2′′-xylose-galactoside) Not AvailablePHUB0027012759PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableCyanidin-3-(2′′-xylose-galactoside)Show Entry
Cyanidin-3-O-(2′′-O-glucosyl)rutinoside Not AvailablePHUB0027022760PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableCyanidin-3-O-(2′′-O-glucosyl)rutinosideShow Entry
Methyl cyanidin-3-O-sophoroside   Not AvailablePHUB0027032761PolyphenolsFlavonoidsAnthocyanins(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)Methyl cyanidin-3-O-sophorosideShow Entry
Petunidin 3-O-β-glucopyranoside   Not AvailablePHUB0027042762PolyphenolsFlavonoidsAnthocyanins(Poly)phenol metabolitesFlavonoid metabolitesAnthocyanidins (parent and host metabolites)Petunidin 3-O-β-glucopyranosideShow Entry
Perillic acid-8,9-diol glucuronide 8,9-dihydroxy-p-menth-1-en-7-oic acid glucuronide PHUB0027052763376.136946973C16H24O10Not AvailableNot AvailableNot AvailableTerpenoid metabolitesMonoterpenoid metabolitesNot Available8,9-dihydroxy-p-menth-1-enoic-7-glucuronideKEOMKUABFYZJJX-UHFFFAOYNA-N6-[4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid376.3581.65e+01 g/l-1.12-1.36InChI=1/C16H24O10/c1-16(24,6-17)8-4-2-7(3-5-8)14(23)26-15-11(20)9(18)10(19)12(25-15)13(21)22/h2,8-12,15,17-20,24H,3-6H2,1H3,(H,21,22)CC(O)(CO)C1CCC(=CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O-3.07176958033939943.399599857282488LimoneneShow Entry
Pinocarveol Not AvailablePHUB0027062764152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot Available10-Pinen-3-olLCYXQUJDODZYIJ-UHFFFAOYNA-N5947-36-46,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol152.2371.76e+00 g/l2.24-1.94InChI=1/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3CC1(C)C2CC1C(=C)C(O)C2-1.513973530253271317.937417626307106Roman camomileShow Entry
Pinocarvone Not AvailablePHUB0027072765150.104465071C10H14OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableTZDMGBLPGZXHJI-UHFFFAOYNA-N30460-92-56,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one150.2216.16e-01 g/l2.28-2.39InChI=1/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3CC1(C)C2CC1C(=C)C(=O)C2-4.991396238530265Roman camomileShow Entry
Anthenobilic acid 2,3-dihydroxy-trans-cinnamic acidPHUB0027082766180.042258738C9H8O4PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableSIUKXCMDYPYCLH-SNAWJCMRSA-N31082-90-3(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid180.1591.66e+00 g/l1.66-2.04InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+OC(=O)\C=C\C1=C(O)C(O)=CC=C1-6.3010028788476833.482416775205874Roman camomileShow Entry
Ferulic acid-3-glucuronide 4’-methoxycinnamic acid-3’-glucuronidePHUB0027092767370.08999678C16H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsFerulic acid-3-glucuronide; Ferulic acid-3'-glucuronideSHJZLGVIOYFHCB-CZAMIVPPNA-N(2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid370.314.18e+00 g/l-0.23-1.95InChI=1/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/s2[H]\C(=C(\[H])C1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(OC)C=C1)C(O)=O-3.6868279779238652.963519929853911Show Entry
Cassiastearoptene 2-MethoxycinnamaldehydePHUB0027102768162.068079562C10H10O2PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Availableo-MethoxycinnamaldehydeKKVZAVRSVHUSPL-GQCTYLIASA-N60125-24-8, 1504-74-1(2E)-3-(2-methoxyphenyl)prop-2-enal162.1883.11e-01 g/l2.05-2.72InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+COC1=CC=CC=C1\C=C\C=O-4.496182148588888Roman camomileShow Entry
trans-Cinnamyl alcohol Not AvailablePHUB0027112769134.073164942C9H10OPolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available(E)-cinnamyl alcoholOOCCDEMITAIZTP-QPJJXVBHSA-N4407-36-7(2E)-3-phenylprop-2-en-1-ol134.1782.34e+00 g/l1.93-1.76InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+OC\C=C\C1=CC=CC=C1-2.52631265959493515.62297059992013CinnamonShow Entry
Ferulic acid-3'-sulfate Not AvailablePHUB0027122770274.014723836C10H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsDCMKMHVTKFJMAU-HWKANZROSA-N(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid274.244.19e-01 g/l-0.33-2.82InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+COC1=C(OS(O)(=O)=O)C=C(\C=C\C(O)=O)C=C1-4.91614539135131-2.199789619611262Show Entry
Rosmarinic acid-3-glucuronide Rosmarinic acid-3-glucuronidePHUB0027132771536.116605453C24H24O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsFYIJRGOUQNZYMT-IYRYNMHPSA-N(2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid536.4425.56e-01 g/l1.95-2.98InChI=1S/C24H24O14/c25-12-4-2-11(7-14(12)27)9-16(22(32)33)36-17(28)6-3-10-1-5-13(26)15(8-10)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18-,19-,20+,21-,24+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(\C=C\C(=O)O[C@@H](CC3=CC(O)=C(O)C=C3)C(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O-3.73199866997088272.821778609827067Show Entry
Rosmarinic acid-4'-glucuronide Rosmarinic acid-4'-glucuronidePHUB0027142772536.116605453C24H24O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCYQSQUFANHHPDG-YLJHFLKJSA-N(6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid536.4425.90e-01 g/l1.88-2.96InChI=1S/C24H24O14/c25-12-4-1-10(7-14(12)27)3-6-17(28)36-16(22(32)33)9-11-2-5-13(26)15(8-11)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24+/m0/s1OC1C(O)[C@H](OC2=C(O)C=CC(C[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)=O)=C2)OC(C1O)C(O)=O-3.73199866996315642.7809777676334777Show Entry
Rosmarinic acid-3'-glucuronide Rosmarinic acid-3'-glucuronidePHUB0027152773536.116605453C24H24O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsMDPBOLJGKVBHNB-YLJHFLKJSA-N(6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid536.4425.54e-01 g/l1.94-2.99InChI=1S/C24H24O14/c25-12-4-1-10(7-13(12)26)3-6-17(28)36-16(22(32)33)9-11-2-5-15(14(27)8-11)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24+/m0/s1OC1C(O)[C@H](OC2=C(O)C=C(C[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)=O)C=C2)OC(C1O)C(O)=O-3.73199866995626952.7505740606748135Show Entry
3'-Methoxyrosmarinic acid-3-glucuronide 3'-Methoxyrosmarinic acid-3-glucuronidePHUB0027162774550.132255517C25H26O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsGKIYGPOTIRNIHI-UKWNDTRWSA-N(2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid550.4693.22e-01 g/l1.87-3.23InChI=1S/C25H26O14/c1-36-15-6-3-12(8-14(15)27)10-17(23(32)33)37-18(28)7-4-11-2-5-13(26)16(9-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(O)C=C2)C(O)=O)C=C1-3.68682797714146962.8557329886279144Show Entry
3-Methoxyrosmarinic acid-3'-glucuronide 3-Methoxyrosmarinic acid-3'-glucuronidePHUB0027172775550.132255517C25H26O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsAQFHWWSEXIFPCF-SZFBBADZSA-N(6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid550.4693.14e-01 g/l1.83-3.24InChI=1S/C25H26O14/c1-36-16-9-11(2-5-13(16)26)4-7-18(28)37-17(23(32)33)10-12-3-6-15(14(27)8-12)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19?,20?,21?,22?,25+/m0/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O[C@@H]3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(O)=O)=C1-3.6868279752750162.747965364705231Show Entry
Rosmarinic acid-4-glucuronide Rosmarinic acid-4-glucuronidePHUB0027192777536.116605453C24H24O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsHPDJIRRRFHPVHR-IYRYNMHPSA-N(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid536.4424.88e-01 g/l2.01-3.04InChI=1S/C24H24O14/c25-12-4-1-11(8-13(12)26)9-16(22(32)33)36-17(28)6-3-10-2-5-15(14(27)7-10)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18-,19-,20+,21-,24+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=C(\C=C\C(=O)O[C@@H](CC3=CC(O)=C(O)C=C3)C(O)=O)C=C2)O[C@@H]([C@H]1O)C(O)=O-3.7319986699562912.7865916315444847Show Entry
4'-Methoxyrosmarinic acid-4-glucuronide 4'-Methoxyrosmarinic acid-4-glucuronidePHUB0027222780550.132255517C25H26O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsQXHUHHGKRITJNV-UKWNDTRWSA-N(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid550.4693.02e-01 g/l1.92-3.26InChI=1S/C25H26O14/c1-36-16-9-12(2-5-13(16)26)10-17(23(32)33)37-18(28)7-4-11-3-6-15(14(27)8-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)=C1-3.6868279752815132.8177719381343223Show Entry
3'-Methoxyrosmarinic acid-4-glucuronide 3'-Methoxyrosmarinic acid-4-glucuronide PHUB0027232781550.132255517C25H26O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsVPQLDWHANFUEGK-UKWNDTRWSA-N(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid550.4693.05e-01 g/l1.92-3.26InChI=1S/C25H26O14/c1-36-15-5-3-12(9-13(15)26)10-17(23(32)33)37-18(28)7-4-11-2-6-16(14(27)8-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)C=C1-3.6868279752815132.8177712380950775Show Entry
4'-Methoxyrosmarinic acid-3-glucuronide 4'-Methoxyrosmarinic acid-3-glucuronidePHUB0027242782550.132255517C25H26O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCIIXCNAZFFMPGR-UKWNDTRWSA-N(2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid550.4693.18e-01 g/l1.87-3.24InChI=1S/C25H26O14/c1-36-15-9-12(3-6-13(15)26)10-17(23(32)33)37-18(28)7-4-11-2-5-14(27)16(8-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(O)C=C2)C(O)=O)=C1-3.68682797714146962.8557337532361493Show Entry
4-Methoxyrosmarinic acid-3-glucuronide 4-Methoxyrosmarinic acid-3-glucuronide PHUB0027252783550.132255517C25H26O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsJBSOYSXERRIQDD-UKWNDTRWSA-N(2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid550.4693.15e-01 g/l1.84-3.24InChI=1S/C25H26O14/c1-36-15-6-3-11(9-16(15)38-25-21(31)19(29)20(30)22(39-25)24(34)35)4-7-18(28)37-17(23(32)33)10-12-2-5-13(26)14(27)8-12/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1-3.6868279779238652.85397795985441Show Entry
4'-Methoxyrosmarinic acid-3'-glucuronide 4'-Methoxyrosmarinic acid-3'-glucuronidePHUB0027262784550.132255517C25H26O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsZGJAHABGVFVIBD-SUURLBJMSA-N6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid550.4693.12e-01 g/l1.83-3.25InChI=1S/C25H26O14/c1-36-16-9-12(3-6-15(16)38-25-21(31)19(29)20(30)22(39-25)24(34)35)10-17(23(32)33)37-18(28)7-4-11-2-5-13(26)14(27)8-11/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19?,20?,21?,22?,25?/m0/s1COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=C1-3.68682797605733772.8233086549158175Show Entry
3-Methoxyrosmarinic acid-4'-glucuronide 3-Methoxyrosmarinic acid-4'-glucuronide PHUB0027272785550.132255517C25H26O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsSAGPTBOGDLJRQW-UKWNDTRWSA-N(2S,3S,4S,5R,6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid550.4693.41e-01 g/l1.77-3.21InChI=1S/C25H26O14/c1-36-15-8-11(2-5-13(15)26)4-7-18(28)37-17(23(32)33)10-12-3-6-14(27)16(9-12)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(O)C=C2)C(O)=O)=C1-3.68682797615177332.778352838937832Show Entry
3,4'-Dimethoxyrosmarinic acid-3'-glucuronide 3,4'-Dimethoxyrosmarinic acid-3'-glucuronidePHUB0027282786564.147905582C26H28O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsPIYVXHFCXVCCBP-WFTSJXPJSA-N(2S,3S,4S,5R,6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid564.4962.59e-01 g/l1.60-3.34InChI=1S/C26H28O14/c1-36-16-9-12(3-6-14(16)27)5-8-19(28)38-18(24(32)33)11-13-4-7-15(17(10-13)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)=C1-3.68682797605733772.820724942638299Show Entry
Cinnzeylanine Not AvailablePHUB0027292787426.225368055C22H34O8TerpenoidsDiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableDFYFOAFKHRTQLA-UHFFFAOYNA-N62203-47-8426.5061.36e+01 g/l0.21-1.50InChI=1/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(OC(C)=O)C(C)CCC35O)C2(O)C14C-3.30229298000871511.320110998745221CinnamonShow Entry
Cinnamyl acetate Not AvailablePHUB0027302788176.083729626C11H12O2PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot AvailableWJSDHUCWMSHDCR-UHFFFAOYSA-N21040-45-9, 103-54-83-phenylprop-2-en-1-yl acetate176.2151.40e-01 g/l2.92-3.10InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3CC(=O)OCC=CC1=CC=CC=C1-7.004438223439601CinnamonShow Entry
3',4-Dimethoxyrosmarinic acid-4'-glucuronide 3',4-Dimethoxyrosmarinic acid-4'-glucuronidePHUB0027312789564.147905582C26H28O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsZSJJSZJVEBNLNX-WFTSJXPJSA-N(2S,3S,4S,5R,6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid564.4962.57e-01 g/l1.59-3.34InChI=1S/C26H28O14/c1-36-15-6-3-12(9-14(15)27)5-8-19(28)38-18(24(32)33)11-13-4-7-16(37-2)17(10-13)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C=C2)C(O)=O)C=C1-3.68682797693413142.8437043640670385Show Entry
3,3'-Dimethoxy rosmarinic acid-4'-glucuronide 3,3'-Dimethoxy rosmarinic acid-4'-glucuronidePHUB0027322790564.147905582C26H28O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsUEFUBYYKTPCRID-WFTSJXPJSA-N(2S,3S,4S,5R,6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid564.4962.65e-01 g/l1.58-3.33InChI=1S/C26H28O14/c1-36-15-7-4-13(10-17(15)39-26-22(31)20(29)21(30)23(40-26)25(34)35)11-18(24(32)33)38-19(28)8-5-12-3-6-14(27)16(9-12)37-2/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C=C2)C(O)=O)=C1-3.68682797693413142.843674922444209Show Entry
4,4'-Dimethoxyrosmarinic acid-3'-glucuronide 4,4'-Dimethoxyrosmarinic acid-3'-glucuronidePHUB0027332791564.147905582C26H28O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsMSWNCSUFRRCKKO-WFTSJXPJSA-N(2S,3S,4S,5R,6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid564.4962.59e-01 g/l1.59-3.34InChI=1S/C26H28O14/c1-36-15-6-3-12(9-14(15)27)5-8-19(28)38-18(24(32)33)11-13-4-7-16(17(10-13)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)C=C1-3.68682797605733772.8207542471022387Show Entry
3',4-Dimethoxyrosmarinic acid-3-glucuronide 3',4-Dimethoxyrosmarinic acid-3-glucuronidePHUB0027342792564.147905582C26H28O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsVDBIVKCIKJLXPO-WFTSJXPJSA-N(2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid564.4962.45e-01 g/l1.56-3.36InChI=1S/C26H28O14/c1-36-15-6-4-13(9-14(15)27)11-18(24(32)33)38-19(28)8-5-12-3-7-16(37-2)17(10-12)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C=C2)C(O)=O)C=C1-3.6868279779238652.891265873853776Show Entry
3,4'-Dimethoxyrosmarinic acid 3,4'-Dimethoxy rosmarinic acid PHUB0027352793388.115817604C20H20O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsDSXOFGURDWYPDP-MOTZXUDYSA-N(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid388.3722.89e-02 g/l3.02-4.13InChI=1S/C20H20O8/c1-26-16-9-12(3-6-14(16)21)5-8-19(23)28-18(20(24)25)11-13-4-7-15(22)17(10-13)27-2/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+/t18-/m0/s1COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=C1-4.5896061716061463.194096885345104Show Entry
3,3'-Dimethoxyrosmarinic acid 3,3'-Dimethoxyrosmarinic acidPHUB0027362794388.115817604C20H20O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsGKOMKHRFZBIFKK-MOTZXUDYSA-N(2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid388.3722.95e-02 g/l3.04-4.12InChI=1S/C20H20O8/c1-26-16-7-4-13(9-15(16)22)11-18(20(24)25)28-19(23)8-5-12-3-6-14(21)17(10-12)27-2/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+/t18-/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)C=C1-4.58893896122012553.194095262595402Show Entry
4,4'-Dimethoxyrosmarinic acid 4,4'-Dimethoxyrosmarinic acidPHUB0027372795388.115817604C20H20O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsCNZAGOLQZOPCTJ-MOTZXUDYSA-N(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid388.3722.97e-02 g/l3.03-4.12InChI=1S/C20H20O8/c1-26-16-7-4-12(9-15(16)22)5-8-19(23)28-18(20(24)25)11-13-3-6-14(21)17(10-13)27-2/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+/t18-/m0/s1COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(O)C=C2)C(O)=O)C=C1-4.587528158902053.194160300764379Show Entry
3-Methoxyrosmarinic acid Not AvailablePHUB0027382796374.10016754C19H18O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsOEJOTRCRBCKZAL-PFWMLDTASA-N(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid374.3451.84e-02 g/l2.93-4.31InChI=1S/C19H18O8/c1-26-16-9-11(2-6-14(16)21)4-7-18(23)27-17(19(24)25)10-12-3-5-13(20)15(22)8-12/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)=C1-4.8890551475912823.1254914209323803Show Entry
4-Methoxyrosmarinic acid 4-Methoxyrosmarinic acid PHUB0027392797374.10016754C19H18O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsJQXGDEIJPJRLRQ-PFWMLDTASA-N(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid374.3451.89e-02 g/l2.95-4.30InChI=1S/C19H18O8/c1-26-16-6-3-11(8-15(16)22)4-7-18(23)27-17(19(24)25)10-12-2-5-13(20)14(21)9-12/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1-4.8849240118534423.1255570433793Show Entry
3'-Methoxyrosmarinic acid 3'-Methoxyrosmarinic acid PHUB0027402798374.10016754C19H18O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsGJNOIPOLHHJQQW-PFWMLDTASA-N(2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid374.3451.87e-02 g/l2.94-4.30InChI=1S/C19H18O8/c1-26-16-6-3-12(9-15(16)22)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)14(21)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)C=C1-4.8860125232252653.1997019027916327Show Entry
4'-Methoxyrosmarinic acid 4'-Methoxyrosmarinic acidPHUB0027412799374.10016754C19H18O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsNFSDQICEPLDULQ-PFWMLDTASA-N(2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid374.3451.78e-02 g/l2.94-4.32InChI=1S/C19H18O8/c1-26-16-9-12(3-6-14(16)21)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=C1-4.887335841440073.199703526863718Show Entry
4,4'-Dimethoxyrosmarinic acid-3-glucuronide 4,4'-Dimethoxyrosmarinic acid-3-glucuronidePHUB0027422800564.147905582C26H28O14Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsAJGFVPRLNAGALB-WFTSJXPJSA-N564.4962.52e-01 g/l1.55-3.35InChI=1S/C26H28O14/c1-36-15-7-4-12(9-17(15)39-26-22(31)20(29)21(30)23(40-26)25(34)35)5-8-19(28)38-18(24(32)33)11-13-3-6-14(27)16(10-13)37-2/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C=C2)C(O)=O)=C1Show Entry
3,3'-Dimethoxyrosmarinic acid-4'-sulfate 3,3'-Dimethoxyrosmarinic acid-4'-sulfatePHUB0027432801468.072632638C20H20O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsWAWNWUBURNQKAE-MOTZXUDYSA-N(2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid468.435.60e-02 g/l0.75-3.92InChI=1S/C20H20O11S/c1-28-15-7-4-13(10-17(15)31-32(25,26)27)11-18(20(23)24)30-19(22)8-5-12-3-6-14(21)16(9-12)29-2/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(OS(O)(=O)=O)=C(OC)C=C2)C(O)=O)=C1-4.602794922630727-2.2063671230815114Show Entry
3,3'-Dimethoxyrosmarinic acid-4-sulfate 3,3'-Dimethoxyrosmarinic acid-4-sulfatePHUB0027442802468.072632638C20H20O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsPOBKEEUKHSYXGY-MOTZXUDYSA-N(2S)-3-(3-hydroxy-4-methoxyphenyl)-2-{[(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid468.434.93e-02 g/l0.81-3.98InChI=1S/C20H20O11S/c1-28-15-6-4-13(9-14(15)21)11-18(20(23)24)30-19(22)8-5-12-3-7-16(17(10-12)29-2)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1-4.602867157036042-2.2460772036587535Show Entry
4,3'-Dimethoxurosmarinic acid-3'-sulfate 4,3'-Dimethoxurosmarinic acid-3'-sulfatePHUB0027452803468.072632638C20H20O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsPSZVXEXUGZBJOW-MOTZXUDYSA-N(2S)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid468.435.27e-02 g/l0.79-3.95InChI=1S/C20H20O11S/c1-28-15-6-3-12(9-14(15)21)5-8-19(22)30-18(20(23)24)11-13-4-7-16(17(10-13)29-2)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1-4.601423570216491-2.232765984286233Show Entry
4,4'-Dimethoxyrosmarinic acid-3-sulfate 4,4'-Dimethoxyrosmarinic acid-3-sulfatePHUB0027462804468.072632638C20H20O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsSUOSUNQIYJLSGW-MOTZXUDYSA-N(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid468.435.26e-02 g/l0.77-3.95InChI=1S/C20H20O11S/c1-28-15-7-4-12(9-17(15)31-32(25,26)27)5-8-19(22)30-18(20(23)24)11-13-3-6-14(21)16(10-13)29-2/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(OC)C=C2)C(O)=O)=C1-4.601501755447183-2.2414965945052545Show Entry
3,4'-Dimethoxyrosmarinic acid-3'-sulfate 3,4'-Dimethoxyrosmarinic acid-3'-sulfatePHUB0027472805468.072632638C20H20O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsHJLLKXGWNXNMGO-MOTZXUDYSA-N(2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid468.435.22e-02 g/l0.78-3.95InChI=1S/C20H20O11S/c1-28-16-9-12(3-6-14(16)21)5-8-19(22)30-18(20(23)24)11-13-4-7-15(17(10-13)29-2)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(O)=O)=C1-4.603555291286338-2.2327751434335137Show Entry
3,4'-Dimethoxyrosmarinic acid-4-sulfate 3,4'-Dimethoxyrosmarinic acid-4-sulfatePHUB0027482806468.072632638C20H20O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsPOBKEEUKHSYXGY-MOTZXUDYSA-N(2S)-3-(3-hydroxy-4-methoxyphenyl)-2-{[(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid468.434.93e-02 g/l0.81-3.98InChI=1S/C20H20O11S/c1-28-15-6-4-13(9-14(15)21)11-18(20(23)24)30-19(22)8-5-12-3-7-16(17(10-12)29-2)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1-4.602867157036042-2.2460772036587535Show Entry
4,3'-Dimethoxyrosmarinic acid-4'-sulfate 4,3'-Dimethoxyrosmarinic acid-4'-sulfatePHUB0027492807468.072632638C20H20O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsVOPCFDWIPCFXKP-MOTZXUDYSA-N(2S)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid468.435.67e-02 g/l0.76-3.92InChI=1S/C20H20O11S/c1-28-15-6-3-12(9-14(15)21)5-8-19(22)30-18(20(23)24)11-13-4-7-16(29-2)17(10-13)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(OS(O)(=O)=O)=C(OC)C=C2)C(O)=O)C=C1-4.600666111290747-2.2063585041562197Show Entry
4,3'-Dimethoxyrosmarinic acid-3-sulfate 4,3'-Dimethoxyrosmarinic acid-3-sulfatePHUB0027502808468.072632638C20H20O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsWOBUPWDFWBDULM-MOTZXUDYSA-N(2S)-3-(3-hydroxy-4-methoxyphenyl)-2-{[(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid468.435.35e-02 g/l0.78-3.94InChI=1S/C20H20O11S/c1-28-15-6-4-13(9-14(15)21)11-18(20(23)24)30-19(22)8-5-12-3-7-16(29-2)17(10-12)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(OC)C=C2)C(O)=O)C=C1-4.600820558467274-2.2414935989131717Show Entry
3'-Methoxyrosmarinic acid-3-sulfate 3'-Methoxyrosmarinic acid-3-sulfatePHUB0027512809454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsVMPXBHSYJIOIFU-PFWMLDTASA-N(2S)-2-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid454.41.05e-01 g/l0.87-3.64InChI=1S/C19H18O11S/c1-28-15-6-3-12(8-14(15)21)10-17(19(23)24)29-18(22)7-4-11-2-5-13(20)16(9-11)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(O)C=C2)C(O)=O)C=C1-4.407566331954671-2.341064457177851Show Entry
3'-Methoxyrosmarinic acid-4'-sulfate 3'-Methoxyrosmarinic acid-4'-sulfatePHUB0027522810454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsPPCUCABJRGVBMP-PFWMLDTASA-N(2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid454.41.11e-01 g/l0.79-3.61InChI=1S/C19H18O11S/c1-28-15-6-3-12(9-16(15)30-31(25,26)27)10-17(19(23)24)29-18(22)7-4-11-2-5-13(20)14(21)8-11/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(OS(O)(=O)=O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)C=C1-4.912092045822537-2.20725963165009Show Entry
3'-Methoxyrosmarinic acid-4-sulfate 3'-Methoxyrosmarinic acid-4-sulfatePHUB0027532811454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsHAJPJUNIJWSZDS-PFWMLDTASA-N(2S)-2-{[(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid454.49.90e-02 g/l0.89-3.66InChI=1S/C19H18O11S/c1-28-15-5-3-12(9-13(15)20)10-17(19(23)24)29-18(22)7-4-11-2-6-16(14(21)8-11)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1-4.428270848933078-2.351197350214656Show Entry
4'-Methoxyrosmarinic acid-3'-sulfate 4'-Methoxyrosmarinic acid-3'-sulfatePHUB0027542812454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsFTTBDICCHQILMW-PFWMLDTASA-N(2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid454.41.03e-01 g/l0.80-3.64InChI=1S/C19H18O11S/c1-28-16-9-12(3-6-15(16)30-31(25,26)27)10-17(19(23)24)29-18(22)7-4-11-2-5-13(20)14(21)8-11/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(OS(O)(=O)=O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=C1-4.913531978280289-2.233723670345843Show Entry
4'-Methoxyrosmarinic acid-3-sulfate 4'-Methoxyrosmarinic acid-3-sulfatePHUB0027552813454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsTWDMNFPKJNSBPM-PFWMLDTASA-N(2S)-2-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid454.49.95e-02 g/l0.87-3.66InChI=1S/C19H18O11S/c1-28-15-9-12(3-6-13(15)20)10-17(19(23)24)29-18(22)7-4-11-2-5-14(21)16(8-11)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(O)C=C2)C(O)=O)=C1-4.407566331954671-2.341068224690026Show Entry
4'-Methoxyrosmarinic acid-4-sulfate 4'-Methoxyrosmarinic acid-4-sulfatePHUB0027562814454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsYKXGFLQRIUYKIY-PFWMLDTASA-N(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid454.49.67e-02 g/l0.88-3.67InChI=1S/C19H18O11S/c1-28-16-9-12(2-5-13(16)20)10-17(19(23)24)29-18(22)7-4-11-3-6-15(14(21)8-11)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)C(O)=O)=C1-4.428270848933078-2.351201206664303Show Entry
3-Methoxyrosmarinic acid-4-sulfate 3-Methoxyrosmarinic acid-4-sulfatePHUB0027572815454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsJBUIGLBRBPAOME-PFWMLDTASA-N(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid454.41.02e-01 g/l0.81-3.65InChI=1S/C19H18O11S/c1-28-16-9-11(3-6-15(16)30-31(25,26)27)4-7-18(22)29-17(19(23)24)10-12-2-5-13(20)14(21)8-12/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)=C1-4.915282067536541-2.247062622696015Show Entry
3-Methoxyrosmarinic acid-3'-sulfate 3-Methoxyrosmarinic acid-3'-sulfatePHUB0027582816454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsAZNKUMLFTOMIEG-PFWMLDTASA-N(2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid454.49.94e-02 g/l0.92-3.66InChI=1S/C19H18O11S/c1-28-16-9-11(2-5-13(16)20)4-7-18(22)29-17(19(23)24)10-12-3-6-15(14(21)8-12)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(OS(O)(=O)=O)C=C2)C(O)=O)=C1-4.420018766836856-2.3260431910970816Show Entry
3-Methoxyrosmarinic acid-4'-sulfate 3-Methoxyrosmarinic acid-4'-sulfatePHUB0027592817454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsBICNRQJTGHJHBE-PFWMLDTASA-N(2S)-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid454.41.03e-01 g/l0.89-3.65InChI=1S/C19H18O11S/c1-28-15-8-11(2-5-13(15)20)4-7-18(22)29-17(19(23)24)10-12-3-6-14(21)16(9-12)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(OS(O)(=O)=O)=C(O)C=C2)C(O)=O)=C1-4.413503658120334-2.289618132641027Show Entry
4-Methoxyrosmarinic acid-3-sulfate 4-Methoxyrosmarinic acid-3-sulfatePHUB0027602818454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsVALNDVYVSUYGEL-PFWMLDTASA-N(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid454.41.06e-01 g/l0.80-3.63InChI=1S/C19H18O11S/c1-28-15-6-3-11(9-16(15)30-31(25,26)27)4-7-18(22)29-17(19(23)24)10-12-2-5-13(20)14(21)8-12/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(OS(O)(=O)=O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1-4.911102252766569-2.2424686694276317Show Entry
4-Methoxyrosmarinic acid-4'-sulfate 4-Methoxyrosmarinic acid-4'-sulfatePHUB0027612819454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsWBRJNMFMCYNONW-PFWMLDTASA-N(2S)-3-[3-hydroxy-4-(sulfooxy)phenyl]-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid454.49.86e-02 g/l0.91-3.66InChI=1S/C19H18O11S/c1-28-15-5-2-11(8-13(15)20)4-7-18(22)29-17(19(23)24)10-12-3-6-16(14(21)9-12)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1-4.420018766836856-2.3260318379235008Show Entry
4-Methoxyrosamrinic acid-4'-sulfate 4-Methoxyrosamrinic acid-4'-sulfatePHUB0027622820454.056982574C19H18O11SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsWBRJNMFMCYNONW-PFWMLDTASA-N(2S)-3-[3-hydroxy-4-(sulfooxy)phenyl]-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid454.49.86e-02 g/l0.91-3.66InChI=1S/C19H18O11S/c1-28-15-5-2-11(8-13(15)20)4-7-18(22)29-17(19(23)24)10-12-3-6-16(14(21)9-12)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(OS(O)(=O)=O)C=C2)C(O)=O)C=C1-4.420018766836856-2.3260318379235008Show Entry
3,4-dihydroxyphenyllactic acid 3,4-dihydroxyphenyllactic acidPHUB0027632821198.052823422C9H10O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsPAFLSMZLRSPALU-UHFFFAOYSA-N3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid198.1746.70e+00 g/l0.77-1.47InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)OC(CC1=CC=C(O)C(O)=C1)C(O)=O-3.83527084576874483.258224734768921Show Entry
3-Methoxy,4-hydroxyphenyllactic acid 3-Methoxy,4-hydroxyphenyllactic acidPHUB0027642822212.068473486C10H12O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsSVYIZYRTOYHQRE-UHFFFAOYSA-N2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid212.2014.30e+00 g/l1.08-1.69InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)COC1=CC(CC(O)C(O)=O)=CC=C1O-3.83555171025090623.372018315408929Show Entry
4-Methoxy,3-hydroxyphenyllactic acid 4-Methoxy,3-hydroxyphenyllactic acidPHUB0027652823212.068473486C10H12O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsUIQJPTIJLALAGB-UHFFFAOYNA-N2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid212.2014.63e+00 g/l1.09-1.66InChI=1/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)COC1=CC=C(CC(O)C(O)=O)C=C1O-3.83575552055461743.3720154215010756Show Entry
4-Methoxyphenyllactic acid-3-glucuronide 4-Methoxyphenyllactic acid-3-glucuronidePHUB0027662824388.100561464C16H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsATBSVFCQRJGNKZ-HVFJAJQANA-N(2R,3R,4R,5S,6R)-6-[5-(2-carboxy-2-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid388.3258.10e+00 g/l-1.04-1.68InChI=1/C16H20O11/c1-25-8-3-2-6(4-7(17)14(21)22)5-9(8)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16-20H,4H2,1H3,(H,21,22)(H,23,24)/t7?,10-,11-,12+,13-,16+/s2COC1=CC=C(CC(O)C(O)=O)C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O-3.68682797693413142.880535069106352Show Entry
3-Methoxyphenyllactic acid-4-glucuronide 3-Methoxyphenyllactic acid-4-glucuronidePHUB0027672825388.100561464C16H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsPVTDEMJHZGEDBA-HVFJAJQANA-N(2R,3R,4R,5S,6R)-6-[4-(2-carboxy-2-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid388.3257.71e+00 g/l-1.05-1.70InChI=1/C16H20O11/c1-25-9-5-6(4-7(17)14(21)22)2-3-8(9)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16-20H,4H2,1H3,(H,21,22)(H,23,24)/t7?,10-,11-,12+,13-,16+/s2COC1=CC(CC(O)C(O)=O)=CC=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O-3.68682797605733772.865485083311136Show Entry
3-Methoxyphenyllactic acid-4-sulfate 3-Methoxyphenyllactic acid-4-sulfatePHUB0027682826292.02528852C10H12O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsYASQBPMWYKAZSI-UHFFFAOYNA-N2-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid292.261.80e+00 g/l-1.03-2.21InChI=1/C10H12O8S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16)COC1=CC(CC(O)C(O)=O)=CC=C1OS(O)(=O)=O-3.848265739812104-2.2207051722667077Show Entry
4-Methoxyphenyllactic acid-3-sulfate 4-Methoxyphenyllactic acid-3-sulfatePHUB0027692827292.02528852C10H12O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsQOYSEFLGVZYPQO-UHFFFAOYNA-N2-hydroxy-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid292.261.99e+00 g/l-1.02-2.17InChI=1/C10H12O8S/c1-17-8-3-2-6(4-7(11)10(12)13)5-9(8)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16)COC1=CC=C(CC(O)C(O)=O)C=C1OS(O)(=O)=O-3.8401218463618476-2.1744681136332003Show Entry
3-Hydroxyphenyllactic acid-4-sulfate 3-Hydroxyphenyllactic acid-4-sulfatePHUB0027702828278.009638456C9H10O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsBADOAFZCCPOBHF-UHFFFAOYNA-N2-hydroxy-3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid278.232.78e+00 g/l-0.93-2.00InChI=1/C9H10O8S/c10-6-3-5(4-7(11)9(12)13)1-2-8(6)17-18(14,15)16/h1-3,7,10-11H,4H2,(H,12,13)(H,14,15,16)OC(CC1=CC=C(OS(O)(=O)=O)C(O)=C1)C(O)=O-3.8480239845798523-2.3180640957251257Show Entry
4-Hydroxyphenyllactic acid-3-sulfate 4-Hydroxyphenyllactic acid-3-sulfatePHUB0027712829278.009638456C9H10O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsWFPAKFYGSNYIII-UHFFFAOYNA-N2-hydroxy-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid278.232.93e+00 g/l-0.94-1.98InChI=1/C9H10O8S/c10-6-2-1-5(3-7(11)9(12)13)4-8(6)17-18(14,15)16/h1-2,4,7,10-11H,3H2,(H,12,13)(H,14,15,16)OC(CC1=CC=C(O)C(OS(O)(=O)=O)=C1)C(O)=O-3.839647022484898-2.269466585390992Show Entry
Linusitamarin Not AvailablePHUB0027732831370.126382288C17H22O9Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableUSFDIQKRDRIDPN-QVJZVTJSNA-N152574-10-2370.354InChI=1/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/s2COC(=O)\C=C\C1=CC(OC)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1FlaxseedShow Entry
4-Hydroxy-5-(4'-methoxyphenyl)valeric acid-3'-sulfate 4-Hydroxy-5-(4'-methoxyphenyl)valeric acid-3'-sulfatePHUB0027752833320.056588649C12H16O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsMFHSGCMDDUKYSZ-UHFFFAOYSA-N320.31InChI=1S/C12H16O8S/c1-19-10-4-2-8(6-9(13)3-5-12(14)15)7-11(10)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18)COC1=CC=C(CC(O)CCC(O)=O)C=C1OS(O)(=O)=OShow Entry
Linocinnamarin Not AvailablePHUB0027772835340.115817604C16H20O8Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableKPYQJVYNSWDFQU-QPJJXVBHNA-N554-87-0340.328InChI=1/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+COC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1FlaxseedShow Entry
5-(3'- Hydroxy-4'-methoxyphenyl)-γ-valerolactone 5-(3'- Hydroxy-4'-methoxyphenyl)-γ-valerolactonePHUB0027782836222.089208931C12H14O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsCEZQHDADSGTTOP-UHFFFAOYNA-N222.24InChI=1/C12H14O4/c1-15-11-4-2-8(7-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3COC1=C(O)C=C(CC2CCC(=O)O2)C=C1Show Entry
4-sulfoxy-5-(phenyl)valeric acid  4-sulfoxy-5-(phenyl)valeric acidPHUB0027792837274.051109345C11H14O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGAQUQQROGBFRNX-UHFFFAOYNA-N5-phenyl-4-(sulfooxy)pentanoic acid274.29InChI=1/C11H14O6S/c12-11(13)7-6-10(17-18(14,15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)(H,14,15,16)OC(=O)CCC(CC1=CC=CC=C1)OS(O)(=O)=O-1.592686951335105Show Entry
Herbacetin Not AvailablePHUB0027802838302.042652662C15H10O7PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailablePollenin AZDOTZEDNGNPOEW-UHFFFAOYSA-N527-95-7302.238InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21HOC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C=C2OFlaxseedShow Entry
4-Hydroxy-5-(3'-hydroxy- 4'-methoxyphenyl)valeric acid 4-Hydroxy-5-(3'-hydroxy- 4'-methoxyphenyl)valeric acidPHUB0027812839240.099773615C12H16O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsCFMJXTBZNIHBSJ-SECBINFHSA-N240.255InChI=1S/C12H16O5/c1-17-11-4-2-8(7-10(11)14)6-9(13)3-5-12(15)16/h2,4,7,9,13-14H,3,5-6H2,1H3,(H,15,16)/t9-/m1/s1COC1=CC=C(C[C@H](O)CCC(O)=O)C=C1OShow Entry
4-Hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-sulfate Not AvailablePHUB0027822840306.040938585C11H14O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsGSTPJGFSDIEVSY-SVGMAFHSNA-N306.29InChI=1/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-10(9(13)6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)/t8-/s2O[C@H](CCC(O)=O)CC1=CC=C(OS(O)(=O)=O)C(O)=C1Show Entry
4-Hydroxy-5-(4'-hydroxy- 3'-methoxyphenyl)valeric acid 4-Hydroxy-5-(4'-hydroxy- 3'-methoxyphenyl)valeric acidPHUB0027832841240.099773615C12H16O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsCFMJXTBZNIHBSJ-IMWMWJONNA-N240.255InChI=1/C12H16O5/c1-17-11-4-2-8(7-10(11)14)6-9(13)3-5-12(15)16/h2,4,7,9,13-14H,3,5-6H2,1H3,(H,15,16)/t9-/s2COC1=CC=C(C[C@@H](O)CCC(O)=O)C=C1OShow Entry
4-Hydroxy-5-(Phenyl)valeric acid-3',4'-disulfate 4-Hydroxy-5-(Phenyl)valeric acid-3',4'-disulfatePHUB0027842842385.997753619C11H14O11S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsIFTXMNJBZWBSSL-UHFFFAOYSA-N386.34InChI=1S/C11H14O11S2/c12-8(2-4-11(13)14)5-7-1-3-9(21-23(15,16)17)10(6-7)22-24(18,19)20/h1,3,6,8,12H,2,4-5H2,(H,13,14)(H,15,16,17)(H,18,19,20)OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(OS(O)(=O)=O)C=C1Show Entry
5-(3'-Hydroxyphenyl)valeric acid-4'-sulfate Not AvailablePHUB0027852843290.046023965C11H14O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsCABZBRSEXWBGOQ-UHFFFAOYSA-N290.29InChI=1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)OC(=O)CCCCC1=CC=C(OS(O)(=O)=O)C(O)=C1Show Entry
5-(4'-Methoxyphenyl)-γ-valerolactone-3'-glucuronide 5-(4'-Methoxyphenyl)-γ-valerolactone-3'-glucuronidePHUB0027872845398.121296908C18H22O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsVZGJAVFCUBLIJF-HWVIEXMXNA-N398.364InChI=1/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9-,13+,14+,15-,16+,18-/s2COC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=OShow Entry
5-(Phenyl)-γ-valerolactone-3',4'-disulfate 5-(Phenyl)-γ-valerolactone-3',4'-disulfatePHUB0027902848366.007924379C12H14O9S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesPhenylvalerolactones and phenylvaleric acidsAHCSTTURSNKEEE-SVGMAFHSNA-N366.36InChI=1/C12H14O9S2/c13-10-3-1-8(6-10)5-9-2-4-11(20-22(14,15)16)12(7-9)21-23(17,18)19/h2,4,7-8H,1,3,5-6H2,(H,14,15,16)(H,17,18,19)/t8-/s2OS(=O)(=O)OC1=CC=C(C[C@H]2CCC(=O)C2)C=C1OS(O)(=O)=OShow Entry
dihydrocurcumin Not AvailablePHUB0027912849368.162373873C22H24O5Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesUIFLLPSWTMQZFE-YWAYREADSA-N368.429InChI=1S/C22H24O5/c1-15-4-5-16(12-21(15)26-2)6-9-18(23)14-19(24)10-7-17-8-11-20(25)22(13-17)27-3/h4-5,7-8,10-14,23,25H,6,9H2,1-3H3/b10-7+,18-14-COC1=CC(\C=C\C(=O)\C=C(/O)CCC2=CC(OC)=C(C)C=C2)=CC=C1OShow Entry
dihydrocurcumin glucuronide Not AvailablePHUB0027922850546.173726406C27H30O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesKVELFAOSGXWONI-ISJNLURQSA-N546.525InChI=1S/C27H30O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h4-6,8-13,22-25,27-28,30-33H,3,7H2,1-2H3,(H,34,35)/b8-4+,16-13-/t22-,23-,24+,25-,27+/m0/s1COC1=C(O)C=CC(CC\C(O)=C\C(=O)\C=C\C2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=C1Show Entry
tetrahydrocurcumin glucuronide Not AvailablePHUB0027932851548.18937647C27H32O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesNJXVQZJOUDIWTN-DPYRWGAKSA-N548.541InChI=1S/C27H32O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h5-6,9-13,22-25,27-28,30-33H,3-4,7-8H2,1-2H3,(H,34,35)/b16-13-/t22-,23-,24+,25-,27+/m0/s1COC1=C(O)C=CC(CC\C(O)=C\C(=O)CCC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=C1Show Entry
dihydrocurcumin sulfate Not AvailablePHUB0027942852450.098453462C21H22O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesWDPLQXFHWGKYDP-ZUUZESNCSA-N450.46InChI=1S/C21H22O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h4-6,8-13,22,24H,3,7H2,1-2H3,(H,25,26,27)/b8-4+,16-13-COC1=CC(\C=C\C(=O)\C=C(/O)CCC2=CC(OC)=C(O)C=C2)=CC=C1OS(O)(=O)=OShow Entry
tetrahydrocurcumin sulfate Not AvailablePHUB0027952853452.114103527C21H24O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesZUWZVTGDQREQKY-SSZFMOIBSA-N452.47InChI=1S/C21H24O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h5-6,9-13,22,24H,3-4,7-8H2,1-2H3,(H,25,26,27)/b16-13-COC1=C(O)C=CC(CC\C(O)=C\C(=O)CCC2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1Show Entry
hexahydrocurcumin sulfate Not AvailablePHUB0027962854454.129753591C21H26O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesNPUIXJDJGHTQCD-UHFFFAOYSA-N454.49InChI=1S/C21H26O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h5-6,9-12,16,22,24H,3-4,7-8,13H2,1-2H3,(H,25,26,27)COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1Show Entry
Octahydrocurcumin sulfate Not AvailablePHUB0027972855456.145403656C21H28O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesCurcuminoid metabolitesQTVNBFQTVURIKO-UHFFFAOYSA-N456.51InChI=1S/C21H28O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h5-6,9-12,16-17,22-24H,3-4,7-8,13H2,1-2H3,(H,25,26,27)COC1=C(O)C=CC(CCC(O)CC(O)CCC2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1Show Entry
3-(4’-methoxyphenyl)hydracrylic acid-3’- glucuronide Not AvailablePHUB0027982856388.100561464C16H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsXCBJATRGGUBFOF-KIFLJROGNA-N388.325InChI=1/C16H20O11/c1-25-8-3-2-6(7(17)5-10(18)19)4-9(8)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2-4,7,11-14,16-17,20-22H,5H2,1H3,(H,18,19)(H,23,24)/t7?,11?,12?,13?,14?,16-/s2COC1=C(O[C@H]2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C(O)CC(O)=OShow Entry
3-(4’-methyl-phenyl)hydracrylic acid-3’- sulfate Not AvailablePHUB0027992857292.02528852C10H12O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsVDXQMQIZRJDHRP-UHFFFAOYNA-N292.26InChI=1/C10H12O8S/c1-17-8-3-2-6(7(11)5-10(12)13)4-9(8)18-19(14,15)16/h2-4,7,11H,5H2,1H3,(H,12,13)(H,14,15,16)COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)CC(O)=OShow Entry
3-(phenyl)hydracrylic acid-3′-glucuronide Not AvailablePHUB0028002858358.08999678C15H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsRXISRNVNGBGVAF-WTMRULEMNA-N358.299InChI=1/C15H18O10/c16-8(5-9(17)18)6-2-1-3-7(4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-4,8,10-13,15-16,19-21H,5H2,(H,17,18)(H,22,23)/t8?,10-,11-,12+,13-,15+/s2OC(CC(O)=O)C1=CC(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=CC=C1Show Entry
3-(phenyl)hydracrylic acid-3′-sulfate Not AvailablePHUB0028012859262.014723836C9H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsUZEDPNPNHRAITH-UHFFFAOYNA-N262.23InChI=1/C9H10O7S/c10-8(5-9(11)12)6-2-1-3-7(4-6)16-17(13,14)15/h1-4,8,10H,5H2,(H,11,12)(H,13,14,15)OC(CC(O)=O)C1=CC(OS(O)(=O)=O)=CC=C1Show Entry
3-(phenyl)-propionic acid-3’-glucuronide Not AvailablePHUB0028022860342.09508216C15H18O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsYFLHDBYZUJBQGB-XIPBYXJENA-N342.3InChI=1/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/s2O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CCC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=OOrange flavanonesShow Entry
3-(Phenyl)propionic acid-4’-sulfate Not AvailablePHUB0028032861246.019809216C9H10O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsYKAVCSNFDHAGEG-UHFFFAOYSA-N246.23InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14)OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1Show Entry
3-(phenyl)-propionic acid-3’-sulfate Not AvailablePHUB0028042862246.019809216C9H10O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsIQWLPDPKVFZEOK-UHFFFAOYSA-N246.23InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1Show Entry
3’-hydroxy-4’-methoxyphenylacetic acid Not AvailablePHUB0028052863182.057908802C9H10O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsBWXLCOBSWMQCGP-UHFFFAOYSA-N182.175InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)COC1=CC=C(CC(O)=O)C=C1OShow Entry
3’-methoxy-phenylacetic acid-4’-glucuronide Not AvailablePHUB0028062864358.08999678C15H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsCXBMXYMXMRBMJY-QPSIHNATNA-N358.299InChI=1/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13?,15-/s2COC1=CC(CC(O)=O)=CC=C1O[C@@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C(O)=OShow Entry
3’-methoxyphenyl acetic acid -4’-sulfate Not AvailablePHUB0028072865262.014723836C9H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsIACOAKYXFIWAQN-UHFFFAOYSA-N262.23InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=OShow Entry
4’-hydroxyphenylacetic acid-3’-sulfate Not AvailablePHUB0028082866247.999073772C8H8O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsKAIXMDKRVHGWDK-UHFFFAOYSA-N248.21InChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)OC(=O)CC1=CC=C(O)C(OS(O)(=O)=O)=C1Show Entry
(+)-Neomenthol Not AvailablePHUB0028092867156.151415264C10H20OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNOOLISFMXDJSKH-UTLUCORTSA-N491-01-0156.269InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OPeppermintShow Entry
Benzoic acid-3,4 di-glucuronide Not AvailablePHUB0028102868506.090784628C19H22O16Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsCJYABQNRYSELDR-IKUFASMCNA-N506.369InChI=1/C19H22O16/c20-8-7(15(27)28)18(35-17(31)11(8)23)33-6-3-4(14(25)26)1-2-5(6)32-19-12(24)9(21)10(22)13(34-19)16(29)30/h1-3,7-13,17-24,31H,(H,25,26)(H,27,28)(H,29,30)/t7-,8+,9-,10-,11-,12+,13-,17-,18-,19+/s2O[C@@H]1O[C@@H](OC2=C(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)C=CC(=C2)C(O)=O)[C@H]([C@H](O)[C@H]1O)C(O)=OShow Entry
Isomenthol Not AvailablePHUB0028112869156.151415264C10H20OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableNOOLISFMXDJSKH-LPEHRKFASA-N3623-52-7156.269InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m0/s1CC(C)[C@@H]1CC[C@H](C)C[C@H]1OPeppermintShow Entry
Menthyl isovalerate Not AvailablePHUB0028122870240.208930142C15H28O2TerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableMenthol isovalerateVYQSSWZYPCCBRN-HZSPNIEDSA-N16409-46-4240.387InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1CC(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)CPeppermintShow Entry
Menthofuran Not AvailablePHUB0028132871150.104465071C10H14OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableYGWKXXYGDYYFJU-UHFFFAOYNA-N494-90-6150.221InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3CC1CCC2=C(C1)OC=C2CPeppermintShow Entry
4’-methoxy-acetic acid-3’-glucuronide Not AvailablePHUB0028142872358.08999678C15H18O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsJYOMJVNMRCLEEI-XIPBYXJENA-N358.299InChI=1/C15H18O10/c1-23-7-3-2-6(5-9(16)17)4-8(7)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/s2COC1=CC=C(CC(O)=O)C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=OShow Entry
4’-hydroxyphenyl-acetic acid-3’-sulfate Not AvailablePHUB0028152873262.014723836C9H10O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsCOVLBNYCVONHJL-UHFFFAOYSA-N262.23InChI=1S/C9H10O7S/c1-15-7-3-2-6(5-9(10)11)4-8(7)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)COC1=CC=C(CC(O)=O)C=C1OS(O)(=O)=OShow Entry
Protocatechuic acid-disulfate Benzoic acid-3,4 di-sulfatePHUB0028162874313.940238741C7H6O10S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsOQJVPDPCTDBYQQ-UHFFFAOYSA-N314.24InChI=1S/C7H6O10S2/c8-7(9)4-1-2-5(16-18(10,11)12)6(3-4)17-19(13,14)15/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15)OC(=O)C1=CC(OS(O)(=O)=O)=C(OS(O)(=O)=O)C=C1Show Entry
Benzoic acid-3-glucuronide Benzoic acid-3-glucuronidePHUB0028172875314.063782031C13H14O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsZXNABXFYKZWAPQ-IUAKQBCBNA-N314.246InChI=1/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-2-5(4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/s2O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=OShow Entry
Benzoic acid-3-glucuronide-4-sulfate Not AvailablePHUB0028182876410.015511685C13H14O13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsJHMALPRRLSETJY-IUAKQBCBNA-N410.3InChI=1/C13H14O13S/c14-7-8(15)10(12(19)20)25-13(9(7)16)24-6-3-4(11(17)18)1-2-5(6)26-27(21,22)23/h1-3,7-10,13-16H,(H,17,18)(H,19,20)(H,21,22,23)/t7-,8-,9+,10-,13+/s2O[C@@H]1[C@@H](O)[C@H](OC2=C(OS(O)(=O)=O)C=CC(=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=OShow Entry
Benzoic acid-4-glucuronide-3-sulfate Not AvailablePHUB0028192877410.015511685C13H14O13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsDUJHPYSDVQIAJS-IUAKQBCBNA-N410.3InChI=1/C13H14O13S/c14-7-8(15)10(12(19)20)25-13(9(7)16)24-5-2-1-4(11(17)18)3-6(5)26-27(21,22)23/h1-3,7-10,13-16H,(H,17,18)(H,19,20)(H,21,22,23)/t7-,8-,9+,10-,13+/s2O[C@@H]1[C@@H](O)[C@H](OC2=C(OS(O)(=O)=O)C=C(C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=OShow Entry
Hesperetin-3',5-di-sulfate Not AvailablePHUB0028202878445.997753619C16H14O11S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)KFOXEUDWZTZSJW-UHFFFAOYSA-N446.4InChI=1S/C16H14O11S2/c1-8-2-3-9(4-12(8)26-28(19,20)21)13-7-11(18)16-14(25-13)5-10(17)6-15(16)27-29(22,23)24/h2-6,13,17H,7H2,1H3,(H,19,20,21)(H,22,23,24)CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O)C=C2O1Show Entry
Hesperetin-3’,5,7-tri-sulfate Not AvailablePHUB0028212879525.954568653C16H14O14S3Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)IXQMVGMWVLYKMK-UHFFFAOYSA-N526.45InChI=1S/C16H14O14S3/c1-8-2-3-9(4-12(8)29-32(21,22)23)13-7-11(17)16-14(27-13)5-10(28-31(18,19)20)6-15(16)30-33(24,25)26/h2-6,13H,7H2,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(OS(O)(=O)=O)C=C2O1Show Entry
Hesperetin-3’,5,7-tri-glucuronide Not AvailablePHUB0028222880814.180387484C34H38O23Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)SEKRHOZRRKALER-ADDOSRJASA-N814.655InChI=1S/C34H38O23/c1-8-2-3-9(4-12(8)53-33-24(43)18(37)21(40)27(56-33)30(47)48)13-7-11(35)16-14(52-13)5-10(51-32-23(42)17(36)20(39)26(55-32)29(45)46)6-15(16)54-34-25(44)19(38)22(41)28(57-34)31(49)50/h2-6,13,17-28,32-34,36-44H,7H2,1H3,(H,45,46)(H,47,48)(H,49,50)/t13?,17-,18+,19-,20-,21+,22-,23+,24-,25+,26-,27+,28-,32+,33-,34+/m0/s1CC1=CC=C(C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1Show Entry
Hesperetin-3’,7-di-sulfate Not AvailablePHUB0028232881445.997753619C16H14O11S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)TZNFIZDVHGYHGH-UHFFFAOYSA-N446.4InChI=1S/C16H14O11S2/c1-8-2-3-9(4-13(8)27-29(22,23)24)14-7-12(18)16-11(17)5-10(6-15(16)25-14)26-28(19,20)21/h2-6,14,17H,7H2,1H3,(H,19,20,21)(H,22,23,24)CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1Show Entry
Hesperetin-3’-glucuronide-5,7-di-sulfate Not AvailablePHUB0028242882622.029841596C22H22O17S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)SUZCOIYEOIZTKW-JBWIZFFSSA-N622.52InChI=1S/C22H22O17S2/c1-8-2-3-9(4-12(8)36-22-19(26)17(24)18(25)20(37-22)21(27)28)13-7-11(23)16-14(35-13)5-10(38-40(29,30)31)6-15(16)39-41(32,33)34/h2-6,13,17-20,22,24-26H,7H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t13?,17-,18-,19+,20-,22?/m1/s1CC1=CC=C(C=C1OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(OS(O)(=O)=O)C=C2O1Show Entry
Hesperetin-3’-glucuronide-5-sulfate Not AvailablePHUB0028252883542.073026562C22H22O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)AKBUUCKCYQCEFS-JBWIZFFSSA-N542.46InChI=1S/C22H22O14S/c1-8-2-3-9(4-12(8)34-22-19(27)17(25)18(26)20(35-22)21(28)29)13-7-11(24)16-14(33-13)5-10(23)6-15(16)36-37(30,31)32/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22?/m1/s1CC1=CC=C(C=C1OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O)C=C2O1Show Entry
Hesperetin-3’-glucuronide-7-sulfate Not AvailablePHUB0028262884542.073026562C22H22O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)FDMZWCXXIROTMT-IDMAATAVSA-N542.46InChI=1S/C22H22O14S/c1-8-2-3-9(4-13(8)34-22-19(27)17(25)18(26)20(35-22)21(28)29)14-7-12(24)16-11(23)5-10(6-15(16)33-14)36-37(30,31)32/h2-6,14,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t14?,17-,18-,19+,20-,22?/m1/s1CC1=CC=C(C=C1OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1Show Entry
Hesperetin-3’-sulfate-5,7-diglucuronide Not AvailablePHUB0028272885718.10511454C28H30O20SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)QVXDPKWIHYOFAY-HXPBIGRZSA-N718.59InChI=1S/C28H30O20S/c1-8-2-3-9(4-12(8)48-49(40,41)42)13-7-11(29)16-14(44-13)5-10(43-27-21(34)17(30)19(32)23(46-27)25(36)37)6-15(16)45-28-22(35)18(31)20(33)24(47-28)26(38)39/h2-6,13,17-24,27-28,30-35H,7H2,1H3,(H,36,37)(H,38,39)(H,40,41,42)/t13?,17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m0/s1CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1Show Entry
Hesperetin-5,7-di-sulfate Not AvailablePHUB0028282886445.997753619C16H14O11S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)GUIRPCWHIHBJOV-UHFFFAOYSA-N446.4InChI=1S/C16H14O11S2/c1-8-2-3-9(4-11(8)17)13-7-12(18)16-14(25-13)5-10(26-28(19,20)21)6-15(16)27-29(22,23)24/h2-6,13,17H,7H2,1H3,(H,19,20,21)(H,22,23,24)CC1=CC=C(C=C1O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(OS(O)(=O)=O)C=C2O1Show Entry
S-Sinapyl-L-cysteine Not AvailablePHUB0028292887313.09839389C14H19NO5SNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available2-amino-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]sulfanyl}propanoic acidXJBBOFRVLANYNM-ONEGZZNKNA-N313.37InChI=1/C14H19NO5S/c1-19-11-6-9(7-12(20-2)13(11)16)4-3-5-21-8-10(15)14(17)18/h3-4,6-7,10,16H,5,8,15H2,1-2H3,(H,17,18)/b4-3+COC1=CC(\C=C\CSCC(N)C(O)=O)=CC(OC)=C1OPineapple / pineapple juiceShow Entry
Hesperetin-5-glucuronide-3’,7-di-sulfate Not AvailablePHUB0028302888622.029841596C22H22O17S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)NDLJAQVZPYXIJQ-WDXLFLMVSA-N622.52InChI=1S/C22H22O17S2/c1-8-2-3-9(4-12(8)39-41(32,33)34)13-7-11(23)16-14(35-13)5-10(38-40(29,30)31)6-15(16)36-22-19(26)17(24)18(25)20(37-22)21(27)28/h2-6,13,17-20,22,24-26H,7H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t13?,17-,18-,19+,20-,22+/m0/s1CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(OS(O)(=O)=O)C=C2O1Show Entry
Hesperetin-5-glucuronide-3’-sulfate Not AvailablePHUB0028312889542.073026562C22H22O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)FVTQAIOOOWAOCM-WDXLFLMVSA-N542.46InChI=1S/C22H22O14S/c1-8-2-3-9(4-12(8)36-37(30,31)32)13-7-11(24)16-14(33-13)5-10(23)6-15(16)34-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22+/m0/s1CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(O)C=C2O1Show Entry
Hesperetin-5-glucuronide-7-sulfate Not AvailablePHUB0028322890542.073026562C22H22O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)FGDIXWPDQZYLHG-WDXLFLMVSA-N542.46InChI=1S/C22H22O14S/c1-8-2-3-9(4-11(8)23)13-7-12(24)16-14(33-13)5-10(36-37(30,31)32)6-15(16)34-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22+/m0/s1CC1=CC=C(C=C1O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(OS(O)(=O)=O)C=C2O1Show Entry
Hesperetin-5-sulfate-3’,7-diglucuronide Not AvailablePHUB0028332891718.10511454C28H30O20SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)WQXHDTKMQDXCAL-SUTMIYKDSA-N718.59InChI=1S/C28H30O20S/c1-8-2-3-9(4-12(8)45-28-22(35)18(31)20(33)24(47-28)26(38)39)13-7-11(29)16-14(44-13)5-10(6-15(16)48-49(40,41)42)43-27-21(34)17(30)19(32)23(46-27)25(36)37/h2-6,13,17-24,27-28,30-35H,7H2,1H3,(H,36,37)(H,38,39)(H,40,41,42)/t13?,17-,18+,19-,20+,21+,22-,23-,24+,27+,28-/m0/s1CC1=CC=C(C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1Show Entry
Hesperetin-7-glucuronide-3’,5-di-sulfate Not AvailablePHUB0028342892622.029841596C22H22O17S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)XJIZTNNXHZJXBF-WDXLFLMVSA-N622.52InChI=1S/C22H22O17S2/c1-8-2-3-9(4-12(8)38-40(29,30)31)13-7-11(23)16-14(36-13)5-10(6-15(16)39-41(32,33)34)35-22-19(26)17(24)18(25)20(37-22)21(27)28/h2-6,13,17-20,22,24-26H,7H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t13?,17-,18-,19+,20-,22+/m0/s1CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1Show Entry
Hesperetin-7-glucuronide-3’-sulfate Not AvailablePHUB0028352893542.073026562C22H22O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)UVTDRELAGRFYDQ-PLEVBHNASA-N542.46InChI=1S/C22H22O14S/c1-8-2-3-9(4-13(8)36-37(30,31)32)14-7-12(24)16-11(23)5-10(6-15(16)34-14)33-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,14,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t14?,17-,18-,19+,20-,22+/m0/s1CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1Show Entry
Hesperetin-7-glucuronide-5-sulfate Not AvailablePHUB0028362894542.073026562C22H22O14SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)SUDFOFYXQLISNO-WDXLFLMVSA-N542.46InChI=1S/C22H22O14S/c1-8-2-3-9(4-11(8)23)13-7-12(24)16-14(34-13)5-10(6-15(16)36-37(30,31)32)33-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22+/m0/s1CC1=CC=C(C=C1O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1Show Entry
Hesperetin-7-sulfate-3’,5-diglucuronide Not AvailablePHUB0028372895718.10511454C28H30O20SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavanones (parent and host metabolites)ZEXFKMNXAMNXTA-PCXGXATFSA-N718.59InChI=1S/C28H30O20S/c1-8-2-3-9(4-12(8)44-27-21(34)17(30)19(32)23(46-27)25(36)37)13-7-11(29)16-14(43-13)5-10(48-49(40,41)42)6-15(16)45-28-22(35)18(31)20(33)24(47-28)26(38)39/h2-6,13,17-24,27-28,30-35H,7H2,1H3,(H,36,37)(H,38,39)(H,40,41,42)/t13?,17-,18+,19-,20+,21+,22-,23-,24+,27+,28-/m1/s1CC1=CC=C(C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(OS(O)(=O)=O)C=C2O1Show Entry
Hippuric acid-3’-glucuronide Not AvailablePHUB0028382896371.085245751C15H17NO10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsZUDMDITVRYGREL-YHRMJZTLNA-N371.298InChI=1/C15H17NO10/c17-8(18)5-16-13(22)6-2-1-3-7(4-6)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,19-21H,5H2,(H,16,22)(H,17,18)(H,23,24)/t9-,10-,11+,12-,15+/s2O[C@H]1[C@H](O)[C@@H](OC2=CC(=CC=C2)C(=O)NCC(O)=O)O[C@H]([C@@H]1O)C(O)=OShow Entry
Hippuric acid-3’-sulfate Not AvailablePHUB0028392897275.009972808C9H9NO7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsSBLCKJXUMHOIBU-UHFFFAOYSA-N275.23InChI=1S/C9H9NO7S/c11-8(12)5-10-9(13)6-2-1-3-7(4-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16)OC(=O)CNC(=O)C1=CC=CC(OS(O)(=O)=O)=C1Show Entry
Hippuric acid-4’-glucuronide Not AvailablePHUB0028402898371.085245751C15H17NO10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsLMLVLKAHMMYVIO-YHRMJZTLNA-N371.298InChI=1/C15H17NO10/c17-8(18)5-16-13(22)6-1-3-7(4-2-6)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,19-21H,5H2,(H,16,22)(H,17,18)(H,23,24)/t9-,10-,11+,12-,15+/s2O[C@H]1[C@H](O)[C@@H](OC2=CC=C(C=C2)C(=O)NCC(O)=O)O[C@H]([C@@H]1O)C(O)=OShow Entry
Hippuric acid-4’-sulfate Not AvailablePHUB0028412899275.009972808C9H9NO7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidsLNRQNKYUPKHWHZ-UHFFFAOYSA-N275.23InChI=1S/C9H9NO7S/c11-8(12)5-10-9(13)6-1-3-7(4-2-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16)OC(=O)CNC(=O)C1=CC=C(OS(O)(=O)=O)C=C1Show Entry
Phenylacetic acid-3’,4’-di-sulfate Not AvailablePHUB0028422900327.955888806C8H8O10S2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsCSVJXGGAYRYCRL-UHFFFAOYSA-N328.26InChI=1S/C8H8O10S2/c9-8(10)4-5-1-2-6(17-19(11,12)13)7(3-5)18-20(14,15)16/h1-3H,4H2,(H,9,10)(H,11,12,13)(H,14,15,16)OC(=O)CC1=CC=C(OS(O)(=O)=O)C(OS(O)(=O)=O)=C1Show Entry
Phenylacetic acid-3’,4’-di-glucuronide Not AvailablePHUB0028432901520.106434693C20H24O16Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsAUSAFWQSNFMWMP-GCEXUTRLNA-N520.396InChI=1/C20H24O16/c21-8(22)4-5-1-2-6(33-19-13(27)9(23)11(25)15(35-19)17(29)30)7(3-5)34-20-14(28)10(24)12(26)16(36-20)18(31)32/h1-3,9-16,19-20,23-28H,4H2,(H,21,22)(H,29,30)(H,31,32)/t9-,10+,11-,12+,13+,14-,15-,16+,19?,20?/s2O[C@@H]1[C@@H](O)C(OC2=CC=C(CC(O)=O)C=C2OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)O[C@@H]([C@H]1O)C(O)=OShow Entry
Phenylacetic acid-3’-glucuronide Not AvailablePHUB0028442902328.079432095C14H16O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsUJBQYMIQTYWRFA-XALMADRXNA-N328.273InChI=1/C14H16O9/c15-8(16)5-6-2-1-3-7(4-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/s2O[C@H]1[C@H](O)C(OC2=CC(CC(O)=O)=CC=C2)O[C@H]([C@@H]1O)C(O)=OShow Entry
Phenylacetic acid-3’-glucuronide-4’-sulfate Not AvailablePHUB0028452903424.031161749C14H16O13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsGJZKUQYIJJLDOB-XALMADRXNA-N424.33InChI=1/C14H16O13S/c15-8(16)4-5-1-2-6(27-28(22,23)24)7(3-5)25-14-11(19)9(17)10(18)12(26-14)13(20)21/h1-3,9-12,14,17-19H,4H2,(H,15,16)(H,20,21)(H,22,23,24)/t9-,10-,11+,12-,14?/s2O[C@H]1[C@H](O)C(OC2=CC(CC(O)=O)=CC=C2OS(O)(=O)=O)O[C@H]([C@@H]1O)C(O)=OShow Entry
Phenylacetic acid-3’-sulfate Not AvailablePHUB0028462904232.004159152C8H8O6SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsVBCLPDSIELLWDI-UHFFFAOYSA-N232.21InChI=1S/C8H8O6S/c9-8(10)5-6-2-1-3-7(4-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)OC(=O)CC1=CC=CC(OS(O)(=O)=O)=C1Show Entry
Phenylacetic acid-3’-sulfate-4’-glucuronide Not AvailablePHUB0028472905424.031161749C14H16O13SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsYEMBPJGQQITTCW-HVOVEWBRNA-N424.33InChI=1/C14H16O13S/c15-8(16)4-5-1-2-6(7(3-5)27-28(22,23)24)25-14-11(19)9(17)10(18)12(26-14)13(20)21/h1-3,9-12,14,17-19H,4H2,(H,15,16)(H,20,21)(H,22,23,24)/t9-,10-,11+,12-,14+/s2O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CC(O)=O)C=C2OS(O)(=O)=O)O[C@@H]([C@H]1O)C(O)=OShow Entry
Phenylacetic acid-4’-glucuronide Not AvailablePHUB0028482906328.079432095C14H16O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsDPTGYOOHBJLCOL-XALMADRXNA-N328.273InChI=1/C14H16O9/c15-8(16)5-6-1-3-7(4-2-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/s2O[C@H]1[C@H](O)C(OC2=CC=C(CC(O)=O)C=C2)O[C@H]([C@@H]1O)C(O)=OShow Entry
Phenylacetic acid-4’-sulfate Not AvailablePHUB0028492907247.999073772C8H8O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsZQTJTTSZJNFQGJ-UHFFFAOYSA-N248.21InChI=1S/C8H8O7S/c9-6-3-5(4-8(10)11)1-2-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)OC(=O)CC1=CC=C(OS(O)(=O)=O)C(O)=C1Show Entry
S-Sinapylglutathione Not AvailablePHUB0028502908499.1624507C21H29N3O9SNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableHLZFIHFPAUUHBI-ONEGZZNKNA-N499.54InChI=1/C21H29N3O9S/c1-32-15-8-12(9-16(33-2)19(15)28)4-3-7-34-11-14(20(29)23-10-18(26)27)24-17(25)6-5-13(22)21(30)31/h3-4,8-9,13-14,28H,5-7,10-11,22H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)/b4-3+COC1=CC(\C=C\CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(OC)=C1OPineapple / pineapple juiceShow Entry
N-L-Glutamyl-S-sinapyl-L-cysteine Not AvailablePHUB0028512909442.140986979C19H26N2O8SNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableGPHRGVHMPPBSFE-ONEGZZNKNA-N442.48InChI=1/C19H26N2O8S/c1-28-14-8-11(9-15(29-2)17(14)23)4-3-7-30-10-13(19(26)27)21-16(22)6-5-12(20)18(24)25/h3-4,8-9,12-13,23H,5-7,10,20H2,1-2H3,(H,21,22)(H,24,25)(H,26,27)/b4-3+COC1=CC(\C=C\CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)=CC(OC)=C1OPineapple / pineapple juiceShow Entry
3’-hydroxyphenyl-acetic acid- 4’-glucuronide Not AvailablePHUB0028522910344.074346715C14H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acidsSOKKQMPCIJPSGH-HVOVEWBRNA-N344.272InChI=1/C14H16O10/c15-6-3-5(4-8(16)17)1-2-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/t9-,10-,11+,12-,14+/s2O[C@H]1[C@H](O)[C@@H](OC2=C(O)C=C(CC(O)=O)C=C2)O[C@H]([C@@H]1O)C(O)=OShow Entry
p-Coumaric acid glycerol ester Not AvailablePHUB0028532911238.084123551C12H14O5Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableYUQSZTOOHLGKGG-ZZXKWVIFNA-N238.239InChI=1/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+OCC(O)COC(=O)\C=C\C1=CC=C(O)C=C1Pineapple / pineapple juiceShow Entry
Caffeic acid glycerol ester Not AvailablePHUB0028542912254.079038171C12H14O6PolyphenolsPhenolic acidsHydroxycinnamic acidsNot AvailableNot AvailableNot AvailableCaffeoyl-glycerolNOHROAYVCRHDHO-DUXPYHPUNA-N2,3-dihydroxypropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate254.238InChI=1/C12H14O6/c13-6-9(14)7-18-12(17)4-2-8-1-3-10(15)11(16)5-8/h1-5,9,13-16H,6-7H2/b4-2+OCC(O)COC(=O)\C=C\C1=CC(O)=C(O)C=C1-2.96869171011186249.208618599479463Pineapple / pineapple juiceShow Entry
Viridiflorol Not AvailablePHUB0028552913222.198365457C15H26OTerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableAYXPYQRXGNDJFU-IMNVLQEYSA-N552-02-3222.372InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1[H][C@@]12CC[C@](C)(O)[C@@]3([H])CC[C@@H](C)[C@@]3([H])[C@]1([H])C2(C)CPeppermintShow Entry
Benzenepropanenitrile Not AvailablePHUB0028562914131.073499294C9H9NN-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available3-PhenylpropionitrileACRWYXSKEHUQDB-UHFFFAOYSA-N645-59-0131.178InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2N#CCCC1=CC=CC=C1WatercressShow Entry
8-Methylthiooctanenitrile Not AvailablePHUB0028572915171.108170725C9H17NSN-containing compoundsMiscellaneous N-containing compoundsNot AvailableNot AvailableNot AvailableNot Available8-(Methylthio)octanenitrile; 8-MethylsulfanyloctanenitrileBWZCPICNIWWLFX-UHFFFAOYSA-N58214-93-0171.3InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3CSCCCCCCCC#NWatercressShow Entry
sorbic acid Not AvailablePHUB0028582916112.052429498C6H8O2Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available(2-butenylidene) acetic acid; 1,3-Pentadiene-1-carboxylic acid; 2-propenylacrylic acid; 2,4-Hexadienoic acidWSWCOQWTEOXDQX-UHFFFAOYSA-N22500-92-1112.128InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)[H]C(C)=CC([H])=CC(O)=OEuropean plumShow Entry
(-)-borneol Not AvailablePHUB0028592917154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableDTGKSKDOIYIVQL-IUNFSSIHNA-N464-45-9154.253InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/s2CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2Show Entry
8-Deoxylactucin glucuronide Not AvailablePHUB0028602918436.136946973C21H24O10Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableCVUVAQDFJCOOPZ-UHFFFAOYNA-N436.413InChI=1/C21H24O10/c1-7-3-4-10-8(2)20(28)30-17(10)13-9(5-11(22)12(7)13)6-29-21-16(25)14(23)15(24)18(31-21)19(26)27/h5,10,13-18,21,23-25H,2-4,6H2,1H3,(H,26,27)CC1=C2C(C3OC(=O)C(=C)C3CC1)C(COC1OC(C(O)C(O)C1O)C(O)=O)=CC2=ODeoxylactucin (8-)Show Entry
Gnetin L   Not AvailablePHUB0028612919484.152203113C29H24O7PolyphenolsStilbenesNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableBLLYIIGCMMXIEN-UHFFFAOYNA-N484.504InChI=1/C29H24O7/c1-35-24-13-19(12-23(33)15-24)29-27(18-10-21(31)14-22(32)11-18)28-25(34)8-17(9-26(28)36-29)3-2-16-4-6-20(30)7-5-16/h2-15,27,29-34H,1H3COC1=CC(=CC(O)=C1)C1OC2=CC(C=CC3=CC=C(O)C=C3)=CC(O)=C2C1C1=CC(O)=CC(O)=C1Gnetin LShow Entry
Gnetin C glucuronide Not AvailablePHUB0028622920Not AvailableNot AvailableNot Available(Poly)phenol metabolitesStilbene metabolitesNot AvailableGnetin CShow Entry
8-Deoxylactucin 15-sulfate Not AvailablePHUB0028632921340.061674029C15H16O7SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableQHNIIDCKKSETDB-UHFFFAOYNA-N340.35InChI=1/C15H16O7S/c1-7-3-4-10-8(2)15(17)22-14(10)13-9(5-11(16)12(7)13)6-21-23(18,19)20/h5,10,13-14H,2-4,6H2,1H3,(H,18,19,20)CC1=C2C(C3OC(=O)C(=C)C3CC1)C(COS(O)(=O)=O)=CC2=ODeoxylactucin (8-)Show Entry
Sulforaphane-cysteine 2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acidPHUB0028642922298.04795597C9H18N2O3S3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available1-isothiocyanato-4-(methylsulfinyl)butane-cysteinePUPMSTCTVNEOCX-UHFFFAOYSA-N364083-21-62-amino-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid298.43InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)[H]OC(=O)C(CSC(=S)N([H])CCCCS(C)=O)N([H])[H]8.470976074247852.390340710440309Sulforaphane / Glucoraphanin / Glucoraphenin / Broccoli glucosinolatesShow Entry
Sulforaphane-cysteine-glycine 2-[[2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoyl]amino]acetic acid PHUB0028652923355.06941969C11H21N3O4S3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available1-isothiocyanato-4-(methylsulfinyl)butane-cysteine-glycineXXNFGCPBPYXDGU-HXNGOWOSSA-N355.49InChI=1S/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)/t8-,21+/m0/s1[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SC(=S)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H]Glucoraphanin / SulforaphaneShow Entry
Sulforaphane-glutathione (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acidPHUB0028662924484.11201278C16H28N4O7S3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available1-isothiocyanato-4-(methylsulfinyl)butane-glutathioneROARKYNVUQLTDP-QGQIPBJJSA-N289711-21-3484.6InChI=1S/C16H28N4O7S3/c1-30(27)7-3-2-6-18-16(28)29-9-11(14(24)19-8-13(22)23)20-12(21)5-4-10(17)15(25)26/h10-11H,2-9,17H2,1H3,(H,18,28)(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,11-,30?/m0/s1[H]OC(=O)CN([H])C(=O)[C@H](CSC(=S)N([H])CCCCS(C)=O)N([H])C(=O)CC[C@H](N([H])[H])C(=O)O[H]Sulforaphane / Glucoraphanin / GlucorapheninShow Entry
Erucin-glutathione Not AvailablePHUB0028672925Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available4-methylthio methyl isothiocyanate-glutathioneGlucoraphanin / Glucoerucin / SulforaphaneShow Entry
Erucin-cysteine Not AvailablePHUB0028682926Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available4-methylthio methyl isothiocyanate-cysteineGlucoerucin / Glucoraphanin / SulforaphaneShow Entry
Erucin-cysteine-glycine Not AvailablePHUB0028692927Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available4-methylthio methyl isothiocyanate-cysteine-glycineGlucoerucin / Broccoli glucosinolates / Glucoraphanin / SulforaphaneShow Entry
Erucin-N-acetyl-cysteine Not AvailablePHUB0028702928Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available4-methylthio methyl isothiocyanate-N-acetylcysteineGlucoerucin / Glucoraphanin / SulforaphaneShow Entry
indole-3-methyl-N-acetylcysteine (IMITC-NAC) Not AvailablePHUB0028712929365.086783832C16H19N3O3S2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableHPKHSMIABUGMON-UHFFFAOYNA-N365.47InChI=1/C16H19N3O3S2/c1-10(20)19-12(6-15(21)22)9-24-16(23)18-8-11-7-17-14-5-3-2-4-13(11)14/h2-5,7,12,17H,6,8-9H2,1H3,(H,18,23)(H,19,20)(H,21,22)CC(=O)NC(CSC(=S)NCC1=CNC2=C1C=CC=C2)CC(O)=OShow Entry
3-(Isothiocyanatomethyl)-1H-indole   indol-3-ylmethylisothiocyanatePHUB0028722930188.04081944C10H8N2SN-containing compoundsIsothiocyanatesNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableIUGVJHWSHLFGAU-UHFFFAOYSA-N77012-75-0188.25InChI=1S/C10H8N2S/c13-7-11-5-8-6-12-10-4-2-1-3-9(8)10/h1-4,6,12H,5H2[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])N=C=SShow Entry
Benzyl isothiocyanate-glutathione Not AvailablePHUB0028732931Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableBenzylisothiocyanate-glutathione; BITC-GSHGlucotropaeolinShow Entry
Benzyl isothiocyanate-cysteine Not AvailablePHUB0028742932Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableBenzylisothiocyanate-cysteine; BITC-CysGlucotropaeolinShow Entry
Benzyl isothiocyanate-cysteine-glycine Not AvailablePHUB0028752933Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableBenzylisothiocyanate-cysteineglycine; BITC-CysGlyGlucotropaeolinShow Entry
Benzyl isothiocyanate-N-acetylcysteine Not AvailablePHUB0028762934Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableBenzylisothiocyanate-N-acetylcysteine; BITC-NACGlucotropaeolinShow Entry
Allyl isothiocyanate-N-acetyl-L-cysteine Not AvailablePHUB0028772935Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available3-isothiocyanatoprop-1-ene-N-acetylcysteine; AITC-NAC; Allyl isothiocyanate-N-acetylcysteineAllyl isothiocyanate / Sinigrin / Kale and daikon radish glucosinolatesShow Entry
Allyl isothiocyanate-glutathione Not AvailablePHUB0028782936Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available3-isothiocyanatoprop-1-ene-glutathione; AITC-GSHAllyl isothiocyanateShow Entry
Allyl isothiocyanate-cysteine Not AvailablePHUB0028792937Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available3-isothiocyanatoprop-1-ene-cysteine; AITC-CysAllyl isothiocyanate / Kale and daikon radish glucosinolatesShow Entry
Allyl isothiocyanate-cysteine-glycine Not AvailablePHUB0028802938Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available3-isothiocyanatoprop-1-ene-cysteineglycine; AITC-CysGlyAllyl isothiocyanateShow Entry
Peonidin 3-caffeoyl-sophoroside-5-glucoside Not AvailablePHUB0028812939949.260828878C43H49O24PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableDGVPBUDMTNUREK-UHFFFAOYNA-O949.84InChI=1/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)C=CC3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1Peonidin 3-caffeoyl-sophoroside-5-glucosideShow Entry
Cyanidin 3-O-(6″-O-α-rhamnopyranosyl-β-glucopyranoside) Not AvailablePHUB0028822940595.165746718C27H31O15PolyphenolsFlavonoidsAnthocyaninsNot AvailableNot AvailableNot AvailableUSNPULRDBDVJAO-YSSHIYQNSA-O595.529InChI=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/s1C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1OCyanidin 3-O-(6″-O-α-rhamnopyranosyl-β-glucopyranoside)Show Entry
Dehydro-deoxylactucin Not AvailablePHUB0028832941C15H14O4Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableDehydro-deoxylactucinShow Entry
Lactucopicrin Not AvailablePHUB0028842942410.136553048C23H22O7TerpenoidsSesquiterpenoidsNot AvailableNot AvailableNot AvailableNot AvailableUMVSOHBRAQTGQI-UHFFFAOYNA-N65725-11-3410.422InChI=1/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3CC1=C2C(C3OC(=O)C(=C)C3C(C1)OC(=O)CC1=CC=C(O)C=C1)C(CO)=CC2=OLactucopicrinShow Entry
Lactucopicrin-15-oxalate Not AvailablePHUB0028852943482.121296908C25H22O10Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableAUULYUITRYGGJX-UHFFFAOYNA-N303130-75-8482.441InChI=1/C25H22O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,17,20-22,26H,2,7-8,10H2,1H3,(H,29,30)CC1=C2C(C3OC(=O)C(=C)C3C(C1)OC(=O)CC1=CC=C(O)C=C1)C(COC(=O)C(O)=O)=CC2=OLactucopicrin-15-oxalateShow Entry
Lactucopicrin-15-oxalate glucuronide Not AvailablePHUB0028862944C31H30O16Not AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot AvailableLactucopicrin-15-oxalateShow Entry
8-Desacetylmatricarin-sulfate Not AvailablePHUB0028872945C15H18O7SNot AvailableNot AvailableNot AvailableTerpenoid metabolitesSesquiterpenoid metabolitesNot Available8-Desacetylmatricarin-sulfateShow Entry
Isourolithin A-9-glucuronide 9-hydroxy-urolithin-9-glucuronidePHUB0028882946C19H16O10Not AvailableNot AvailableNot Available(Poly)phenol metabolitesEllagitannin metabolitesUrolithins (and ellagic acid metabolites)Ellagic acidShow Entry
Avenacoside A 26-(Hexopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl 6-deoxyhexopyranosyl-(1->4)-[hexopyranosyl-(1->2)]hexopyranosidePHUB00288929471062.5246889C51H82O23TerpenoidsTriterpenoidsSaponinsNot AvailableNot AvailableNot AvailableXNKSKPFVXMYCKU-QTPGKRPGSA-N1063.194InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-39(62)35(58)32(55)21(2)66-45)41(64)42(30(18-54)70-47)71-46-40(63)37(60)34(57)29(17-53)69-46/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OShow Entry
dihydroavenanthramide 2p Not AvailablePHUB0028902948285.100107967C16H15NO4Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesAventhramidesDihydroavenanthramide D; Hydroxyphenyl propamidobenzoic acidDLFOKZQWYFNKCL-UHFFFAOYSA-N697235-49-7285.299InChI=1S/C16H15NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21)[H]N(C(=O)CCC1=CC=C(O)C=C1)C1=CC=CC=C1C(O)=OAvenanthramide 2pShow Entry
dihydroavenanthramide 2c Not AvailablePHUB0028912949331.105587271C17H17NO6Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedDihydroavenanthramide EBNXXGPDSOIGADH-UHFFFAOYSA-N565190-59-25-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)propanamido]benzoic acid331.324InChI=1S/C17H17NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2,4-6,8-9,19-20H,3,7H2,1H3,(H,18,21)(H,22,23)[H]N(C(=O)CCC1=CC(OC)=C(O)C=C1)C1=CC=C(O)C=C1C(O)=O-4.0703391579987573.3144298733388653Avenanthramide 2cShow Entry
2,4-dihydroxy-1,4-benzoxazine-3(4H)-one glucuronide Not AvailablePHUB0028922950Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesHydroxamic acid metabolitesDIBOA glucuronide2,4-Dihydroxy-1,4-benzoxazin-3-oneShow Entry
2,4-dihydroxy-1,4-benzoxazine-3(4H)-one sulfate [(2R)-4-hydroxy-3-oxo-1,4-benzoxazin-2-yl] hydrogen sulfatePHUB0028932951C8H7NO7SNot AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesHydroxamic acid metabolitesDIBOA sulfate2,4-Dihydroxy-1,4-benzoxazin-3-oneShow Entry
5-(2-Hydroxynonadecyl)-resorcinol 3-nonadec-1-enylbenzene-1,2,4-triolPHUB0028942952390.31339520C25H42O3Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableLIOBPIUQFBELKL-UHFFFAOYSA-N 390.6InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(26)20-21-24(27)25(22)28/h18-21,26-28H,2-17H2,1H3/b19-18+CCCCCCCCCCCCCCCCCC=CC1=C(C=CC(=C1O)O)OShow Entry
5-(Nonadecenyl)-resorcinol glucuronide Not AvailablePHUB0028952953Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-NonadecylresorcinolShow Entry
5-(Nonadecenyl)-resorcinol sulfate Not AvailablePHUB0028962954Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-NonadecylresorcinolShow Entry
5-(Henei-12Z,15Z-cosadienyl)-resorcinol glucuronide Not AvailablePHUB0028972955Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-HeneicosenylresorcinolShow Entry
5-n-docosylresorcinol 5-Docosylbenzene-1,3-diolPHUB0028982956418.381080833C28H50O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available1,3-dihydroxy-5-docosylbenzene; Alkylresorcinol C22:0RIFUPWAWKWOOHF-UHFFFAOYSA-N64645-62-1418.7InChI=1S/C28H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-27(29)25-28(30)24-26/h23-25,29-30H,2-22H2,1H3CCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)OQuinoa5-n-docosylresorcinolShow Entry
5-(Tri-14Z,17Z-cosadienyl)-resorcinol glucuronide 5-(Tri-14Z,17Z-cosadienyl)-benzene-1,3-diol glucuronidePHUB0028992957Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-TricosylresorcinolShow Entry
5-Tetracosylresorcinol 5-tetracosylbenzene-1,3-diolPHUB0029002958446.412380961C30H54O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available1,3-dihydroxy-5-tetracosylbenzene; Alkylresorcinol C24:0NIHUANQNBVIFHH-UHFFFAOYSA-N446.7InChI=1S/C30H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-25-29(31)27-30(32)26-28/h25-27,31-32H,2-24H2,1H3CCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)OQuinoaShow Entry
5-n-Hexacosylresorcinol Not AvailablePHUB0029012959474.443681108C32H58O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot Available1,3-dihydroxy-5-hexacosylbenzene; Alkylresorcinol C26:0XYAGNCWDDFILNT-UHFFFAOYSA-N5-hexacosylbenzene-1,3-diol474.814InChI=1S/C32H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-27-31(33)29-32(34)28-30/h27-29,33-34H,2-26H2,1H3CCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808QuinoaShow Entry
3,5-Dihydroxybenzoic acid sulfate 3-hydroxy-5-sulfooxybenzoic acidPHUB0029022960233.983423707C7H6O7SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableNDZHPENMJGDGPX-UHFFFAOYSA-N2169090-42-8234.18InChI=1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)C1=C(C=C(C=C1O)OS(=O)(=O)O)C(=O)O3,5-Dihydroxybenzoic acidShow Entry
5-Carboxyresorcinol 3-O-beta-D-Glucuronide (2S,3S,4S,5R,6S)-6-(3-carboxy-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acidPHUB0029032961330.05869664C13H14O10Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableLEONNYUSLXUBTI-CDHFTJPESA-N330.24InChI=1S/C13H14O10/c14-5-1-4(11(18)19)2-6(3-5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(=O)OShow Entry
3,5-dihydroxybenzoic glycine sulfate Not AvailablePHUB0029042962Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3,5-Dihydroxybenzoic acidShow Entry
3,5-dihydroxyphenylethanol glucuronide 1-(3,5-dihydroxyphenyl)ethyl hydrogen glucuronidePHUB0029052963Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3-(3,5-Dihydroxyphenyl)propanoic acidShow Entry
3,5-dihydroxyphenylethanol sulfate 1-(3,5-dihydroxyphenyl)ethyl hydrogen sulfatePHUB0029062964234.01980921C8H10O6SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableXNDWVDBWTFTAHQ-UHFFFAOYSA-N[1-(3,5-dihydroxyphenyl)ethoxy]sulfonic acid234.23InChI=1S/C8H10O6S/c1-5(14-15(11,12)13)6-2-7(9)4-8(10)3-6/h2-5,9-10H,1H3,(H,11,12,13)CC(C1=CC(=CC(=C1)O)O)OS(=O)(=O)O-5.677619193678538-2.0934489960733293-(3,5-Dihydroxyphenyl)propanoic acidShow Entry
3,5-Dihydroxyphenylpropanoic glutamine Not AvailablePHUB0029072965Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3,5-Dihydroxybenzoic acidShow Entry
3,5-dihydroxycinnamic amide 3-(3,5-dihydroxyphenyl)prop-2-enamidePHUB0029082966179.058243149C9H9NO3Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableMYUSTUHJGDUZSS-UHFFFAOYSA-N179.17InChI=1S/C9H9NO3/c10-9(13)2-1-6-3-7(11)5-8(12)4-6/h1-5,11-12H,(H2,10,13)C1=C(C=C(C=C1O)O)C=CC(=O)NShow Entry
3,5-dihydroxycinnamic sulfate (E)-3-(3-hydroxy-5-sulfooxyphenyl)prop-2-enoic acidPHUB0029092967259.99907376C9H8O7SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsKTPBHOMURDURSV-OWOJBTEDSA-N(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid260.22InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+C1=C(C=C(C=C1O)OS(=O)(=O)O)C=CC(=O)O-6.043202307709446-2.3083622678345086Show Entry
5-(3,5-dihydroxyphenyl)pentanoic sulfate 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acidPHUB0029102968290.046023965C11H14O7SNot AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3,5-Dihydroxyphenylvalerate sulfate; 3,5-Dihydroxyphenylvaleric acid sulfuric acid; 5-[3-Hydroxy-5-(sulphooxy)phenyl]pentanoic acidGXGQOCNOANVHKV-UHFFFAOYSA-N290.29InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C15-(3,5-dihydroxyphenyl)pentanoic acidShow Entry
5-(3,5-dihydroxyphenyl)pentanoic glucuronide Not AvailablePHUB0029112969Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-(3,5-dihydroxyphenyl)pentanoic acidShow Entry
5-(3,5-dihydroxyphenyl)heptanoic acid Not AvailablePHUB0029122970Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
5-(3,5-dihydroxyphenyl)heptanoic sulfate Not AvailablePHUB0029132971Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3,5-Dihydroxybenzoic acidShow Entry
5-(3,5-dihydroxyphenyl)heptanoic glucuronide Not AvailablePHUB0029142972Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available3,5-Dihydroxybenzoic acidShow Entry
Methyl-5-heptadecylresorcinol 5-heptadecyl-2-methylbenzene-1,3-diolPHUB0029152973362.318480578C24H42O2Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableIPOJCHWCMAEPBJ-UHFFFAOYSA-N362.6InChI=1S/C24H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21(2)24(26)20-22/h19-20,25-26H,3-18H2,1-2H3CCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1)O)C)OShow Entry
5-n-Heptadecylresorcinol-glucuronide 5-heptadecylbenzene-1,3-diol glucuronidePHUB0029162974Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableShow Entry
5-n-Heptadecylresorcinol-sulfate 5-heptadecylbenzene-1,3-diol sulfatePHUB0029172975Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableShow Entry
5-(2-Carboxynonadecyl)-resorcinol Not AvailablePHUB0029212979406.308309832C25H42O4Not AvailableNot AvailableNot Available(Poly)phenol metabolitesAlkylresorcinol metabolitesNot AvailableAlkylresorcinol 19:0-COOHZRZZSFKRNUDZEL-UHFFFAOYSA-N19-(3,5-dihydroxyphenyl)nonadecanoic acid406.607InChI=1S/C25H42O4/c26-23-19-22(20-24(27)21-23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(28)29/h19-21,26-27H,1-18H2,(H,28,29)OC(=O)CCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859254.952002642936945-NonadecenylresorcinolShow Entry
5-(2-oxononadecanyl)resorcinol Not AvailablePHUB0029222980PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableAlkylresorcinol 19:0,oxoShow Entry
5-(2-oxononadecenyl)resorcinol Not AvailablePHUB0029232981PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
5-(2-Hydroxynonadecenyl)-resorcinol   Not AvailablePHUB0029242982390.313395212C25H42O3PolyphenolsAlkylresorcinolsNot Available(Poly)phenol metabolitesAlkylresorcinol metabolitesNot AvailableAlkylresorcinol 19:1-OHZSSGTTQFMOEYHR-JJNABOQBSA-N5-[(2R,10E)-2-hydroxynonadec-10-en-1-yl]benzene-1,3-diol390.608InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27)21-25(28)20-22/h9-10,19-21,23,26-28H,2-8,11-18H2,1H3/b10-9+/t23-/m1/s1CCCCCCCC\C=C\CCCCCCC[C@@H](O)CC1=CC(O)=CC(O)=C1-2.7458184934234219.305318180406852Show Entry
5-(Nona-10Z,13Z-decadienyl)-resorcinol 5-(Nona-10Z,13Z-decadienyl)-benzene-1,3-diolPHUB0029252983402.277009704C25H38O4PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableJVJBOFUMOUVLPJ-ZJWDPYATSA-N(6E,9E)-19-(3,5-dihydroxyphenyl)nonadeca-6,9-dienoic acid402.575InChI=1S/C25H38O4/c26-23-19-22(20-24(27)21-23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(28)29/h2,4,8,10,19-21,26-27H,1,3,5-7,9,11-18H2,(H,28,29)/b4-2+,10-8+OC(=O)CCCC\C=C\C\C=C\CCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859254.9224768691258Show Entry
5-(2-oxo,10Z,13Z-nonadecadienyl)-resorcinol 5-(2-oxo,10Z,13Z-nonadecadienyl)-benzene-1,3-diolPHUB0029262984386.282095084C25H38O3PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableCAJDUCWCNPGYMJ-AVQMFFATSA-N(10E,13E)-1-(3,5-dihydroxyphenyl)nonadeca-10,13-dien-2-one386.576InChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27)21-25(28)20-22/h6-7,9-10,19-21,27-28H,2-5,8,11-18H2,1H3/b7-6+,10-9+CCCCC\C=C\C\C=C\CCCCCCCC(=O)CC1=CC(O)=CC(O)=C1-5.6721333329975969.171236330865773Show Entry
5-n-(2'-oxoheneicosyl)resorcinol Not AvailablePHUB0029282986418.344695341C27H46O3PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableBENPXLIQKFYNHW-UHFFFAOYSA-N1-(3,5-dihydroxyphenyl)henicosan-2-one418.662InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3CCCCCCCCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1-5.6721333329975969.171236330865773Show Entry
5-(Henei-12Z,15Z-cosadienyl)-resorcinol 5-(Henei-12Z,15Z-cosadienyl)-benzene-1,3-diolPHUB0029292987400.334130657C27H44O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableCFGQZPIKGWYREM-AVQMFFATSA-N5-[(12E,15E)-henicosa-12,15-dien-1-yl]benzene-1,3-diol400.647InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h6-7,9-10,22-24,28-29H,2-5,8,11-21H2,1H3/b7-6+,10-9+CCCCC\C=C\C\C=C\CCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Show Entry
5-(4-Hydroxy,12Z,15Z-heneicosenyl)-resorcinol 5-(4-Hydroxy,12Z,15Z-heneicosenyl)-benzene-1,3-diolPHUB0029302988416.329045277C27H44O3PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableHQUOSUBRAOQHDN-BBFBSBRWSA-N5-[(4R,12E,15E)-4-hydroxyhenicosa-12,15-dien-1-yl]benzene-1,3-diol416.646InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(28)20-17-18-24-21-26(29)23-27(30)22-24/h6-7,9-10,21-23,25,28-30H,2-5,8,11-20H2,1H3/b7-6+,10-9+/t25-/m1/s1CCCCC\C=C\C\C=C\CCCCCCC[C@@H](O)CCCC1=CC(O)=CC(O)=C1-2.6843631127273639.358857354433443Show Entry
5-(2-Oxo,12Z,15Z-heneicosenyl)-resorcinol 5-(2-Oxo,12Z,15Z-heneicosenyl)-benzene-1,3-diolPHUB0029312989414.313395212C27H42O3PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableYAFYNNTZISODIZ-AVQMFFATSA-N(12E,15E)-1-(3,5-dihydroxyphenyl)henicosa-12,15-dien-2-one414.63InChI=1S/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h6-7,9-10,21-23,29-30H,2-5,8,11-20H2,1H3/b7-6+,10-9+CCCCC\C=C\C\C=C\CCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1-5.6721333329975969.171236330865773Show Entry
5-n-(2'-oxo-14'-(Z)-heneicosenyl)resorcinol Not AvailablePHUB0029332991416.329045277C27H44O3PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableNWXMHBXCXFNPAS-BQYQJAHWSA-N(14E)-1-(3,5-dihydroxyphenyl)henicos-14-en-2-one416.646InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h7-8,21-23,29-30H,2-6,9-20H2,1H3/b8-7+CCCCCC\C=C\CCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1-5.6721333329975969.171236330865773Show Entry
5-(2-oxotricosanyl)resorcinol 5-(2-oxotricosanyl)-benzene-1,3-diolPHUB0029342992PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
5-(2-oxotricosenyl)resorcinol Not AvailablePHUB0029352993PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
5-(4-Hydroxytricosenyl)-resorcinol Not AvailablePHUB0029362994PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
5-(Tri-14Z,17Z-cosadienyl)-resorcinol 5-(Tri-14Z,17Z-cosadienyl)-benzene-1,3-diolPHUB0029372995428.365430786C29H48O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailablePHMDVSHQOMBEKM-AVQMFFATSA-N5-[(14E,17E)-tricosa-14,17-dien-1-yl]benzene-1,3-diol428.701InChI=1S/C29H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h6-7,9-10,24-26,30-31H,2-5,8,11-23H2,1H3/b7-6+,10-9+CCCCC\C=C\C\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Show Entry
5-(4-Hydroxy,14Z,17Z-tricosadienyl)-resorcinol 5-(4-Hydroxy,14Z,17Z-tricosadienyl)-benzene-1,3-diolPHUB0029382996444.360345406C29H48O3PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableBDITWLFWHFPXEG-PLVDUWFESA-N5-[(4R,14E,17E)-4-hydroxytricosa-14,17-dien-1-yl]benzene-1,3-diol444.7InChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(30)22-19-20-26-23-28(31)25-29(32)24-26/h6-7,9-10,23-25,27,30-32H,2-5,8,11-22H2,1H3/b7-6+,10-9+/t27-/m1/s1CCCCC\C=C\C\C=C\CCCCCCCCC[C@@H](O)CCCC1=CC(O)=CC(O)=C1-2.68436311272528279.358857354433443Show Entry
5-(2-Oxo,14Z,17Z-tricosadienyl)-resorcinol 5-(2-Oxo,14Z,17Z-tricosadienyl)-benzene-1,3-diolPHUB0029392997442.344695341C29H46O3PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableMVQLXLQLUOQAEY-AVQMFFATSA-N(14E,17E)-1-(3,5-dihydroxyphenyl)tricosa-14,17-dien-2-one442.684InChI=1S/C29H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)22-26-23-28(31)25-29(32)24-26/h6-7,9-10,23-25,31-32H,2-5,8,11-22H2,1H3/b7-6+,10-9+CCCCC\C=C\C\C=C\CCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1-5.6721333329975969.171236330865773Show Entry
5-(2-Oxopentacosanyl)-resorcinol Not AvailablePHUB0029412999PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
5-(2-Oxopentacosenyl)-resorcinol Not AvailablePHUB0029423000PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
5-(4-Hydroxypentacosenyl)-resorcinol Not AvailablePHUB0029433001PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
5-(Penta-16Z,19Z-cosadienyl)-resorcinol 5-(Penta-16Z,19Z-cosadienyl)-benzene-1,3-diolPHUB0029443002456.396730914C31H52O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableRJHHIBAGASINRF-AVQMFFATSA-N5-[(16E,19E)-pentacosa-16,19-dien-1-yl]benzene-1,3-diol456.755InChI=1S/C31H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h6-7,9-10,26-28,32-33H,2-5,8,11-25H2,1H3/b7-6+,10-9+CCCCC\C=C\C\C=C\CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1-5.66505791604859259.359032641624808Show Entry
5-(2-Oxo,16Z,19Z-pentacosadienyl)-resorcinol 5-(2-Oxo,16Z,19Z-pentacosadienyl)-benzene-1,3-diolPHUB0029453003470.37599547C31H50O3PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableDZURGUGOQQREEZ-AVQMFFATSA-N(16E,19E)-1-(3,5-dihydroxyphenyl)pentacosa-16,19-dien-2-one470.738InChI=1S/C31H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)24-28-25-30(33)27-31(34)26-28/h6-7,9-10,25-27,33-34H,2-5,8,11-24H2,1H3/b7-6+,10-9+CCCCC\C=C\C\C=C\CCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1-5.6721333329975969.171236330865773Show Entry
Indole-3-acetic acid Not AvailablePHUB0029463004175.063328534C10H9NO2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmine metabolitesNot Available(1H-Indol-3-yl)acetic acidSEOVTRFCIGRIMH-UHFFFAOYSA-N175.187InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)OC(=O)CC1=CNC2=C1C=CC=C2Broccoli and mustard glucosinolatesShow Entry
methoxy indole-3-carbinol Not AvailablePHUB0029473005161.084063978C10H11NONot AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedRJWLFBCRNXZXTJ-UHFFFAOYSA-N161.204InChI=1S/C10H11NO/c1-12-7-8-6-11-10-5-3-2-4-9(8)10/h2-6,11H,7H2,1H3COCC1=CNC2=CC=CC=C12Kale and daikon radish glucosinolates / Broccoli glucosinolatesShow Entry
Indole-3-carboxaldehyde Not AvailablePHUB0029483006145.052763849C9H7NONot AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecified1H-indole-3-carbaldehydeOLNJUISKUQQNIM-UHFFFAOYSA-N145.161InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H[H]C(=O)C1=CNC2=C1C=CC=C2Kale and daikon radish glucosinolates / Broccoli glucosinolates / Indole-3-carbinolShow Entry
5-Methoxyindole-3-carboxaldehyde Not AvailablePHUB0029493007175.063328534C10H9NO2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecified1-methoxy-1H-indole-3-carbaldehyde; methoxy-indole-3-carboxaldehydeTUWARWGEOHQXCO-UHFFFAOYSA-N175.187InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3[H]C(=O)C1=CNC2=C1C=C(OC)C=C2Kale and daikon radish glucosinolates / Broccoli glucosinolatesShow Entry
Indole-3-carboxylic acid Not AvailablePHUB0029503008161.047678469C9H7NO2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecified1H-indole-3-carboxylic acidKMAKOBLIOCQGJP-UHFFFAOYSA-N161.16InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)OC(=O)C1=CNC2=C1C=CC=C2Kale and daikon radish glucosinolates / Broccoli glucosinolates / Indole-3-carbinolShow Entry
methoxy-indole-3-carboxylic acid 1-methoxyindole-3-carboxylic acidPHUB0029513009193.073893218C10H11NO3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedMBWPYHNLTNVDMH-UHFFFAOYNA-N193.202InChI=1/C10H11NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-5,8H,6H2,1H3,(H,12,13)CON1CC(C(O)=O)C2=C1C=CC=C2Kale and daikon radish glucosinolatesShow Entry
Methyl-5-heptacosylresorcinol 5-heptacosyl-2-methylbenzene-1,3-diolPHUB0029523010502.47498122 C34H62O2Not AvailableNot AvailableNot Available(Poly)phenol metabolitesAlkylresorcinol metabolitesNot AvailableBXNOJSRKHPMBLY-UHFFFAOYSA-N502.9InChI=1S/C34H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-29-33(35)31(2)34(36)30-32/h29-30,35-36H,3-28H2,1-2H3CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1)O)C)OShow Entry
5-Heptacosylresorcinol 5-heptacosylbenzene-1,3-diolPHUB0029533011488.45933115C33H60O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableLNHZINSBVLHRFL-UHFFFAOYSA-N5-heptacosylbenzene-1,3-diol488.8InChI=1S/C33H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-28-32(34)30-33(35)29-31/h28-30,34-35H,2-27H2,1H3CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O-5.66505791604859259.359032641624808Show Entry
5-Nonacosylresorcinol 5-nonacosylbenzene-1,3-diolPHUB0029543012516.49063128C35H64O2PolyphenolsAlkylresorcinolsNot AvailableNot AvailableNot AvailableNot AvailableOXFCQJVRLYHTFG-UHFFFAOYSA-N5-nonacosylbenzene-1,3-diol516.9InChI=1S/C35H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-30-34(36)32-35(37)31-33/h30-32,36-37H,2-29H2,1H3CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O-5.66505791604859259.359032641624808Show Entry
4-methylsulfinyl-3-butenyl isothiocyanate Not AvailablePHUB0029553013Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available4-isothiocyanato-1-methylsulfinylbut-1-eneKale and daikon radish glucosinolates / Broccoli glucosinolatesShow Entry
4-methylsulfinyl-3-butenyl isothiocyanate-N-acetyl cysteine Not AvailablePHUB0029563014Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableKale and daikon radish glucosinolatesShow Entry
Benzylisothiocyanate-lysine Not AvailablePHUB0029573015280.142307132C14H20N2O4Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableBITC-LysCKGCFBNYQJDIGS-STGVRZAANA-N280.324InChI=1/C14H20N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)/t12-/s2N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(O)=OGlucotropaeolinShow Entry
Kynurenine Not AvailablePHUB0029583016208.084792254C10H12N2O3Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmino acid metabolitesNot Available2-amino-4-(2-aminophenyl)-4-oxobutanoic acidYGPSJZOEDVAXAB-UHFFFAOYSA-N208.217InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)NC(CC(=O)C1=CC=CC=C1N)C(O)=OBroccoli and mustard glucosinolatesShow Entry
methoxy-ascorbigen Not AvailablePHUB0029593017Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableKale and daikon radish glucosinolates / Broccoli glucosinolatesShow Entry
hydroxy-ascorbigen Not AvailablePHUB0029603018Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableKale and daikon radish glucosinolates / Broccoli glucosinolatesShow Entry
Indole-3-aldehyde Not AvailablePHUB0029613019175.063328534C10H9NO2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmino acid metabolitesNot AvailableSEOVTRFCIGRIMH-UHFFFAOYSA-N175.187InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)OC(=O)CC1=CNC2=CC=CC=C12Broccoli and mustard glucosinolates / TryptophanShow Entry
Indole-3-lactic acid Not AvailablePHUB0029623020175.063328534C10H9NO2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAmino acid metabolitesNot AvailableSEOVTRFCIGRIMH-UHFFFAOYSA-N2-(1H-indol-3-yl)acetic acid175.187InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)OC(=O)CC1=CNC2=CC=CC=C124.661850493370194Broccoli and mustard glucosinolates / TryptophanShow Entry
Broccoli and mustard glucosinolates Not AvailablePHUB0029633021N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot Available4-Hydroxyglucobrassicin / 4-Methoxyglucobrassicin / Glucoalyssin / Glucobrassicin / Glucoerucin / Glucoiberin / Gluconapin / Gluconasturtiin / Glucoraphanin / Neoglucobrassicin / Sinigrin / Sulforaphane / Tryptamine / Indole-3-acetic acid / Kynurenine / Indole-3-aldehyde / Indole-3-lactic acidShow Entry
Kale and daikon radish glucosinolates Not AvailablePHUB0029653023N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot AvailableAllyl isothiocyanate-N-acetyl-L-cysteine / Allyl isothiocyanate-cysteine / methoxy indole-3-carbinol / Indole-3-carboxaldehyde / 5-Methoxyindole-3-carboxaldehyde / Indole-3-carboxylic acid / methoxy-indole-3-carboxylic acid / 4-methylsulfinyl-3-butenyl isothiocyanate / 4-methylsulfinyl-3-butenyl isothiocyanate-N-acetyl cysteine / methoxy-ascorbigen / hydroxy-ascorbigen / Indole-3-carbinol / AscorbigenShow Entry
Broccoli glucosinolates Not AvailablePHUB0029663024N-containing compoundsGlucosinolatesNot AvailableNot AvailableNot AvailableNot AvailableGlucoraphanin / Indole-3-carbinol / Ascorbigen / methoxy indole-3-carbinol / Indole-3-carboxaldehyde / 5-Methoxyindole-3-carboxaldehyde / Indole-3-carboxylic acid / 4-methylsulfinyl-3-butenyl isothiocyanate / methoxy-ascorbigen / hydroxy-ascorbigen / Sulforaphane-cysteine / Erucin-cysteine-glycine / 2-thiothiazolidine-4-carboxylic acidShow Entry
Secoisolariciresinol diglucoside Not AvailablePHUB0029673034686.278585401C32H46O16PolyphenolsLignansNot AvailableNot AvailableNot AvailableNot AvailableSBVBJPHMDABKJV-GPVSADJTNA-N686.704InChI=1/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32?/s2COC1=C(O)C=CC(C[C@@H](COC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC(OC)=C(O)C=C2)=C1Enterodiol / Enterolactone / (+)-MatairesinolShow Entry
Flaxseed Secoiridoids Not AvailablePHUB0029683035Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableEnterodiol / EnterolactoneShow Entry
Linseed Secoiridoids Not AvailablePHUB0029693036Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableEnterolactone glucuronide / Enterodiol glucuronideShow Entry
Strawberry Secoiridoids Not AvailablePHUB0029703037Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableEnterolactoneShow Entry
Enterodiol glucuronide Not AvailablePHUB0029713038Not AvailableNot AvailableNot Available(Poly)phenol metabolitesLignan metabolitesEnterolignansLinseed SecoiridoidsShow Entry
Enterolactone glucuronide Not AvailablePHUB0029723039Not AvailableNot AvailableNot Available(Poly)phenol metabolitesLignan metabolitesEnterolignansLinseed SecoiridoidsShow Entry
Avenanthramide O   Not AvailablePHUB0029733040325.095022587C18H15NO5N-containing compoundsAlkaloidsMiscellaneous alkaloidsN-containing compound metabolitesAlkaloid metabolitesAventhramidesAvenanthramide 2pdFRNDILDQFSAXAR-ZPUQHVIOSA-N5-hydroxy-2-[(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienamido]benzoic acid325.32InChI=1S/C18H15NO5/c20-13-7-5-12(6-8-13)3-1-2-4-17(22)19-16-10-9-14(21)11-15(16)18(23)24/h1-11,20-21H,(H,19,22)(H,23,24)/b3-1+,4-2+OC(=O)C1=C(NC(=O)\C=C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1-1.61002129177550723.3071329604039654Avenanthramide 2c / Avenanthramide OShow Entry
dihydroavenanthramide 2f Not AvailablePHUB0029743041Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesAventhramidesAvenanthramide 2fShow Entry
3,5-Dihydroxybenzoic acid Not AvailablePHUB0029773044154.026608673C7H6O4Not AvailableNot AvailableNot AvailableMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableUYEMGAFJOZZIFP-UHFFFAOYSA-N154.121InChI=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)=C1Show Entry
Apigenin 4'-O-glucuronide Apigenin 4'-O-glucuronidePHUB0029783045446.0849114C21H18O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)NKRGFKAFZUDVES-DNLILFCWNA-N446.364InChI=1/C21H18O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16?,17-,18?,19?,21-/s2OC1C(O)[C@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC([C@@H]1O)C(O)=OApigeninShow Entry
Chrysin glucuronide Not AvailablePHUB0029793046Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)ChrysinShow Entry
Chrysin sulfate Not AvailablePHUB0029803047Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)ChrysinShow Entry
Homoplantaginin Not AvailablePHUB0029813048460.136946973C23H24O10PolyphenolsFlavonoidsFlavonesNot AvailableNot AvailableNot AvailableKHICATBPTXIDKE-CGOSBYGINA-N460.435InChI=1/C23H24O10/c1-3-13-18(26)20(28)21(29)23(32-13)33-16-9-15-17(19(27)22(16)30-2)12(25)8-14(31-15)10-4-6-11(24)7-5-10/h4-9,13,18,20-21,23-24,26-29H,3H2,1-2H3/t13-,18-,20+,21-,23+/s2CC[C@H]1O[C@@H](OC2=C(OC)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OHispidulin / HomoplantagininShow Entry
Luteolin-4-glucuronide Not AvailablePHUB0029823049462.07982602C21H18O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)PTHHVPMFZWYYDK-UHFFFAOYSA-N462.363InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-13(31-14(15)5-8)7-1-2-12(9(23)3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)OC1C(O)C(OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=OLuteolinShow Entry
Luteolin-3-glucuronide Not AvailablePHUB0029833050462.07982602C21H18O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)JDOFZOKGCYYUER-UHFFFAOYSA-N6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid462.363InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)OC1C(O)C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O-3.68682797716885662.960277024101365LuteolinShow Entry
3'-O-methyl-luteolin-7-O-Glucuronide 3'-Methoxyluteolin-7-glucuronidePHUB0029843051476.095476084C22H20O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)VLYLVFHVHHGXHX-SXFAUFNYSA-N476.39InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OLuteolinShow Entry
4'-O-methyl-luteolin-3'-O-b-D-Glucuronide 4'-methoxyluteolin-3'-glucuronidePHUB0029853052476.095476084C22H20O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)VATVKLJSQQBZTF-UHFFFAOYSA-N6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid476.39InChI=1S/C22H20O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1-3.68682797795125473.038990174651047LuteolinShow Entry
4'-O-methyl-luteolin-7-O-Glucuronide 4'-methoxyluteolin-7-glucuronidePHUB0029863053476.095476084C22H20O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)XCKMDTYMOHXUHG-SXFAUFNYSA-N476.39InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OLuteolinShow Entry
Luteolin-3'-O-Sulfate Not AvailablePHUB0029873054366.004553076C15H10O9SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)PEQKOWDFKUBMQH-UHFFFAOYSA-N366.3InChI=1S/C15H10O9S/c16-8-4-10(18)15-11(19)6-12(23-14(15)5-8)7-1-2-9(17)13(3-7)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1LuteolinShow Entry
5'-Demethylnobiletin 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-onePHUB0029883055388.115817604C20H20O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-oneDOFJNFPSMUCECH-UHFFFAOYSA-N2174-59-6388.372InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1NobiletinShow Entry
3'-Demethylnobiletin Not AvailablePHUB0029893056388.115817604C20H20O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)XFYYZBJXMSDKCV-UHFFFAOYSA-N388.372InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1NobiletinShow Entry
4'-Demethylnobiletin Not AvailablePHUB0029903057388.115817604C20H20O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)NHMZUDOXUOAEOH-UHFFFAOYSA-N388.372InChI=1S/C20H20O8/c1-23-14-8-10(6-7-11(14)21)13-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,21H,1-5H3COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1NobiletinShow Entry
3′,4′-didemethylnobiletin Not AvailablePHUB0029913058374.10016754C19H18O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)ZDLYNMZEAFURQY-UHFFFAOYSA-N374.345InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC(O)=C(O)C=C1NobiletinShow Entry
4′,5′-didemethylnobiletin Not AvailablePHUB0029923059374.10016754C19H18O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)ALLKIDGEFVCAPS-UHFFFAOYSA-N374.345InChI=1S/C19H18O8/c1-24-17-15(23)14-12(22)7-13(9-4-5-11(21)10(6-9)8-20)27-16(14)18(25-2)19(17)26-3/h4-7,20-21,23H,8H2,1-3H3COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC(CO)=C(O)C=C1NobiletinShow Entry
Scutellarin Not AvailablePHUB0029933060462.07982602C21H18O12Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)DJSISFGPUUYILV-ZFORQUDYSA-N462.363InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC=C(O)C=C3)C(O)=C2O)O[C@@H]([C@H]1O)C(O)=OShow Entry
5,3′-didemethylsinensetin Not AvailablePHUB0029943061344.089602855C18H16O7Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)KLAOKWJLUQKWIF-UHFFFAOYSA-N344.319InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1SinensetinShow Entry
5,4′-didemethylsinensetin Not AvailablePHUB0029953062344.089602855C18H16O7Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)VKOSQMWSWLZQPA-UHFFFAOYSA-N344.319InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1SinensetinShow Entry
4 '-Demethyltangeretin Not AvailablePHUB0029963063358.10525292C19H18O7Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)IECRXMSGDFIOEY-UHFFFAOYSA-N358.346InChI=1S/C19H18O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-9,20H,1-4H3COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC=C(O)C=C1TangeretinShow Entry
Kaempferide glucuronide Not AvailablePHUB0029973064Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Brazilian green propolis flavonolsShow Entry
Kaempferide sulfate Not AvailablePHUB0029983065Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Brazilian green propolis flavonolsShow Entry
kaempferol sulfoglucuronide Not AvailablePHUB0029993066Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Blackberry FlavonolsShow Entry
Methylquercetin Not AvailablePHUB0030003067Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Onion flavonolsShow Entry
Methylquercetin-glucuronide Not AvailablePHUB0030013068Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Onion flavonolsShow Entry
Quercetin glucoside sulfate Not AvailablePHUB0030023069Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavonols (parent and host metabolites)Onion flavonolsShow Entry
Cranberry flavonols Not AvailablePHUB0030033070PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableQuercetin 3-O-glucuronide / Kaempferol 3-O-glucuronide / Myricetin 3-O-arabinoside / Myricetin 3-O-galactoside / Petunidin 3-O-rhamnoside / Quercetin 3-O-galactoside / Quercetin / Kaempferol / Isorhamnetin / MyricetinShow Entry
Quercetin 3'-O-glucoside Not AvailablePHUB0030043071464.095476084C21H20O12PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableYLWQTYZKYGNKPI-OKOVKYKENA-N464.379InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/s2OC[C@H]1O[C@@H](OC2=CC(=CC=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1OIsorhamnetinShow Entry
Onion flavonols Not AvailablePHUB0030053072PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableQuercetin 3'-O-sulfate / Quercetin 3'-O-glucuronide / Isorhamnetin 3-O-glucuronide / Quercetin sulfo-glucuronide / Quercetin diglucuronide / Methylquercetin-glucuronide / Quercetin glucoside sulfate / Quercetin glucuronide / Isorhamnetin 4'-O-glucuronide / Methylquercetin diglucuronide / Quercetin / Methylquercetin / Quercetin 4'-O-glucoside / Isorhamnetin 4'-O-glucoside / Quercetin sulfateShow Entry
Brazilian green propolis flavonols Not AvailablePHUB0030063073PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableKaempferide glucuronide / Kaempferide sulfateShow Entry
Blackberry Flavonols Not AvailablePHUB0030073074PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableKaempferol 7-O-glucoside / kaempferol sulfoglucuronide / Kaempferol 3-O-glucuronideShow Entry
Blueberry flavonols Not AvailablePHUB0030083075PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableQuercetin 3-O-glucuronideShow Entry
Saffron flavonols Not AvailablePHUB0030093076PolyphenolsFlavonoidsFlavonolsNot AvailableNot AvailableNot AvailableKaempferol 3-O-glucoside / Quercetin 3-O-sophoroside / Kaempferol 3-O-sophoroside 7-O-glucosideShow Entry
3,4-DHPEA-EDAH2 Not AvailablePHUB0030103077322.141638428C17H22O6Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesMiscellaneous polyphenol metabolitesBDINPZLWWLXJIT-SWGQDTFXNA-N322.357InChI=1/C17H22O6/c1-2-12-10-23-17(21)9-13(12)8-16(20)22-6-5-11-3-4-14(18)15(19)7-11/h2-4,7,13,17-19,21H,5-6,8-10H2,1H3/b12-2+C\C=C1/COC(O)CC1CC(=O)OCCC1=CC=C(O)C(O)=C1Show Entry
3,4-DHPEA-EAH2 methyl glucuronide Not AvailablePHUB0030113078Not AvailableNot AvailableNot Available(Poly)phenol metabolitesMiscellaneous polyphenol metabolitesMiscellaneous polyphenol metabolitesShow Entry
Methyl-glucuronide Apigenin Not AvailablePHUB0030123079C22H20O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)Show Entry
Luteolin Methylglucuronide Not AvailablePHUB0030133080Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)Show Entry
6'-O-frulolyl-betanin/isobetanin   Not AvailablePHUB0030143081N-containing compoundsAlkaloidsBetalainsN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)6'-O-frulolyl-betanin/isobetaninShow Entry
Betanindin diglucoside Not AvailablePHUB0030153082Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)Red beet juice betalainsShow Entry
isobetanindin diglucoside Not AvailablePHUB0030163083Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesBetalains (parent, host and microbial metabolites)Red beet juice betalainsShow Entry
Red beet juice betalains Not AvailablePHUB0030173084N-containing compoundsAlkaloidsBetalainsNot AvailableNot AvailableNot AvailableBetanindin diglucoside / isobetanindin diglucoside / NeobetaninShow Entry
Bergamote flavanones Not AvailablePHUB0030183085PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableEriodictyol-glucuronide / Eriodictyol sulfate / Hesperetin-3'-glucuronide / Hesperetin-7-glucuronide / Hesperetin sulfoglucuronide / Hesperetin-5-sulfate / Naringenin-4'-glucuronide / Naringenin-7-glucuronide / Naringenin-sulfateShow Entry
Eriodictyol-C-glucoside Not AvailablePHUB0030193086C21H22O11PolyphenolsFlavonoidsFlavanonesNot AvailableNot AvailableNot AvailableEriodictyol sulfateShow Entry
3-Methoxy-4-hydroxyphenylhydracrylic acid Not AvailablePHUB0030203087Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsOrange flavanonesShow Entry
Erucin   1-Isothiocyanato-4-methylsulfanylbutanePHUB0030213088161.033291706C6H11NS2N-containing compoundsIsothiocyanatesNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot Available4-(methylthio)Butyl isothiocyanate; 4-Methylthiobutyl isothiocyanateIHQDGXUYTSZGOG-UHFFFAOYSA-N4430-36-8161.28InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3CSCCCCN=C=SShow Entry
Quebecol Not AvailablePHUB0030223089426.167853177C24H26O7PolyphenolsMiscellaneous polyphenolsNot AvailableNot AvailableNot AvailableNot Available2,3,3-Tri-(3-methoxy-4-hydroxyphenyl)-1-propanolYYZUHPNBYRRBOR-UHFFFAOYNA-N1360605-46-4426.465InChI=1/C24H26O7/c1-29-21-10-14(4-7-18(21)26)17(13-25)24(15-5-8-19(27)22(11-15)30-2)16-6-9-20(28)23(12-16)31-3/h4-12,17,24-28H,13H2,1-3H3COC1=CC(=CC=C1O)C(C(CO)C1=CC(OC)=C(O)C=C1)C1=CC=C(O)C(OC)=C1Maple syrupShow Entry
Resorcinol glucuronide Not AvailablePHUB0030233090286.068867411C12H14O8Not AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3-hydroxyphenyl glucuronideQBFLNEGRIWWRPZ-GOVZDWNOSA-N286.236InChI=1S/C12H14O8/c13-5-2-1-3-6(4-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1[H][C@@]1(OC2=CC(O)=CC=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OBlack tea Flavan-3-ols / QuercetinShow Entry
Resorcinol sulfate Not AvailablePHUB0030243091189.993594467C6H6O5SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acidshydroxybenzene 3-O-sulfateQQOGTJREOAHYMT-UHFFFAOYSA-N(3-hydroxyphenyl)oxidanesulfonic acid190.17InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)OC1=CC(OS(O)(=O)=O)=CC=C1-6.028147224078655-2.4479155713072167Show Entry
Equol 7-O-glucuronide Not AvailablePHUB0030253093418.126382288C21H22O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)XDPLKWRSVXUQBN-LVEHSUOCSA-N418.398InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C[C@H](CO3)C3=CC=C(O)C=C3)C=C2)O[C@@H]([C@H]1O)C(O)=ODaidzin / DaidzeinShow Entry
Equol 4'-O-glucuronide Not AvailablePHUB0030263094418.126382288C21H22O9Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesIsoflavones (parent, host and microbial metabolites)VIKIIYUHWNDRNI-XTJIRPOPNA-N(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid418.398InChI=1/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/s2O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=C(C2)C=CC(O)=C3)O[C@@H]([C@H]1O)C(O)=O-3.68682676137706133.2656445776163974Daidzin / DaidzeinShow Entry
4'-O-methylequol Not AvailablePHUB0030273095Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableShow Entry
Apigenin 7-O-sulfate Not AvailablePHUB0030283096350.009638456C15H10O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)UQUHXFINOFUDCC-UHFFFAOYSA-N350.3InChI=1S/C15H10O8S/c16-9-3-1-8(2-4-9)13-7-12(18)15-11(17)5-10(6-14(15)22-13)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1Show Entry
Diosmetin 3'-O-glucuronide Not AvailablePHUB0030293097462.116211528C22H22O11Not AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)VSFKAJPKOFGJTH-UHFFFAOYNA-N5,7-dihydroxy-2-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one462.407InChI=1/C22H22O11/c1-30-13-3-2-9(14-7-12(26)18-11(25)5-10(24)6-16(18)31-14)4-15(13)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O-2.9810923549153156.577743539960782DiosmetinShow Entry
Baicalein-7-O-sulfate Not AvailablePHUB0030303098350.009638456C15H10O8SNot AvailableNot AvailableNot Available(Poly)phenol metabolitesFlavonoid metabolitesFlavones (parent and host metabolites)FUWUIHDOFUGESK-UHFFFAOYSA-N350.3InChI=1S/C15H10O8S/c16-9-6-10(8-4-2-1-3-5-8)22-11-7-12(23-24(19,20)21)14(17)15(18)13(9)11/h1-7,17-18H,(H,19,20,21)OC1=C(O)C2=C(OC(=CC2=O)C2=CC=CC=C2)C=C1OS(O)(=O)=OBaicaleinShow Entry
N-methyl-2-pyridone-3-carboxamide N-methyl-2-pyridone-3-carboxamidePHUB0030323100152.058577506C7H8N2O2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)YKUZYUUESIPGMR-UHFFFAOYSA-N1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide152.153InChI=1S/C7H8N2O2/c1-9-4-2-3-5(6(8)10)7(9)11/h2-4H,1H3,(H2,8,10)CN1C=CC=C(C(N)=O)C1=O-1.129145461502920415.720137737106047Show Entry
Ononin Formononetin 7-O-β-D-glucopyranosidePHUB0030333101430.126382288C22H22O9PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailableFormononetin 7-O-glucosideMGJLSBDCWOSMHL-MIUGBVLSSA-N486-62-43-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one430.409InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2C1=O-2.98109234372258612.200140013404614Chickpea / Red cloverShow Entry
Sissotrin Biochanin A 7-O-β-D-glucosidePHUB0030343102446.121296908C22H22O10PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailableLFEUICHQZGNOHD-RECXWPGBSA-N5928-26-7446.408InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C1=OChickpea / Red cloverShow Entry
Pratensein 3',5,7-trihydroxy-4'-methoxyisoflavonePHUB0030353103300.063388106C16H12O6PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot Available3'-hydroxy-biochanin AFPIOBTBNRZPWJW-UHFFFAOYSA-N2284-31-3300.266InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3COC1=C(O)C=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=ORed cloverShow Entry
Pseudobaptigenin Not AvailablePHUB0030363104282.052823422C16H10O5PolyphenolsFlavonoidsIsoflavonesNot AvailableNot AvailableNot AvailableKNJNBKINYHZUGC-UHFFFAOYSA-N90-29-93-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one282.251InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1-4.647313456989646.477841363541507Red cloverShow Entry
Trifolirhizin Not AvailablePHUB0030373105446.121296908C22H22O10Not AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableVGSYCWGXBYZLLE-QEEQPWONSA-N446.408InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1[H][C@@]12COC3=C(C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3)[C@]1([H])OC1=C2C=C2OCOC2=C1ChickpeaShow Entry
Pseudouridine 5-RibosyluracilPHUB0030383106244.069536114C9H12N2O6N-containing compoundsMiscellaneous N-containing compoundsPurines and pyrimidinesNot AvailableNot AvailableNot AvailablePTJWIQPHWPFNBW-GBNDHIKLSA-N1445-07-4244.203InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=OShow Entry
3-butenenitrile Not AvailablePHUB003039310767.042199165C4H5NNot AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableSJNALLRHIVGIBI-UHFFFAOYSA-Nbut-3-enenitrile67.091InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2C=CCC#NSinigrinShow Entry
1-Cyano-3,4-epithiobutane   Not AvailablePHUB0030403108113.029920403C5H7NSN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableCETBZAGXORSINWAUSP-UHFFFAOYNA-N3-(thiiran-2-yl)propanenitrile113.18InChI=1/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2N#CCCC1CS1Show Entry
1-Cyano-4,5-epithiopentane   Not AvailablePHUB0030413109127.045570468C6H9NSN-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableCETPEntGWYOVZVXBRVBBE-UHFFFAOYNA-N4-(thiiran-2-yl)butanenitrile127.21InChI=1/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2N#CCCCC1CS1Show Entry
Indole-3-acetonitrile Not AvailablePHUB0030423110156.068748266C10H8N2Not AvailableNot AvailableNot AvailableN-containing compound metabolitesGlucosinolate and isothiocyanate metabolitesNot AvailableDMCPFOBLJMLSNX-UHFFFAOYSA-N2-(1H-indol-3-yl)acetonitrile156.188InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2N#CCC1=CNC2=C1C=CC=C213.74070414142437GlucobrassicinShow Entry
Jasmonic acid Not AvailablePHUB0030433111210.12559444C12H18O3Miscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableNot AvailableNot AvailableNot AvailableZNJFBWYDHIGLCU-AVDNRZGUNA-N2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid210.273InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/s2CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O-7.4223839862661914.714081549780867Show Entry