Chemical NameSystematic nameIdentifierMonoisotopic massFormulaFamilyClassSubclassSynonymsStructureInChI KeyCAS NumberIUPAC NameAverage massSolubilityPredicted alogps logpPredicted alogps logsInchiSmilesPka strongest basicPka strongest acidicFood sourcesMetabolites / Precursor
16-O-Methylcafestol Not AvailablePHUB000001330.219494826C21H30O3TerpenoidsDiterpenoidsNot 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[[email protected]]1(CO)C[[email protected]]23C[[email protected]@H]1CC[[email protected]]2[[email protected]]1(C)CCC2=C(C=CO2)[[email protected]]1CC3-2.72910384949324414.358205957739798Green robusta coffee / Roasted coffee / Robusta coffeeShow Entry
3'-O-beta-D-glucopyranosyl-2'-O-isovaleryl-2beta-(2-desoxy-atractyligenin)-beta-D-glucopyranoside Not AvailablePHUB000002728.361921103C36H56O15TerpenoidsDiterpenoidsNot 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][[email protected]]12C[[email protected]@]3(CC[[email protected]]4([H])[[email protected]@H](C[[email protected]](C[[email protected]@]4(C)[[email protected]]3([H])CC1)OC1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O[[email protected]@H]3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)[[email protected]]1OC(=O)CC(C)C)C(O)=O)[[email protected]@H](O)C2=C-0.73804562321703444.043988347402118CoffeeShow Entry
Atractyligenin Not AvailablePHUB000003320.198759382C19H28O4TerpenoidsDiterpenoidsNot AvailableYRHWUYVCCPXYMB-JIMOHSCASA-N(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][[email protected]]12CC[[email protected]@]34C[[email protected]@H](CC[[email protected]@]3([H])[[email protected]]1(C)C[[email protected]](O)C[[email protected]]2C(O)=O)C(=C)[[email protected]@H]4O-0.73804036082067554.586914603255659Coffee / Robusta coffeeShow Entry
Atractyligenin (2-O-beta-glucopyranosyl-) Not AvailablePHUB000004480.272318248C26H40O8TerpenoidsDiterpenoidsNot 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][[email protected]]12C[[email protected]@]3(CC[[email protected]]4([H])[[email protected]@H](C[[email protected]](C[[email protected]@]4(C)[[email protected]]3([H])CC1)OC1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](C)[[email protected]]1O)C(O)=O)[[email protected]@H](O)C2=C-0.73784133658164564.331855044029375CoffeeShow Entry
Atractyloside Not AvailablePHUB000005802.13449066C30H44K2O16S2TerpenoidsDiterpenoidsNot AvailableAttrattiloside; Potassium atractylateIUCNQFHEWLYECJ-UHFFFAOYSA-L17754-44-8dipotassium 2-({5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl}oxy)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-5-(sulfonatooxy)oxan-4-yl sulfate802.981.24e+00 g/l0.81-2.81InChI=1S/C30H46O16S2.2K/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);;/q;2*+1/p-2[K+].[K+].CC(C)CC(=O)OC1C(OC2CC(C3CCC45CC(CCC4C3(C)C2)C(=C)C5O)C(O)=O)OC(CO)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O-0.6850337576428408-2.289110357343204Coffee / Roasted coffeeShow Entry
Cafestol Not AvailablePHUB000006316.203844762C20H28O3TerpenoidsDiterpenoidsNot Available(−)-cafestol; CafesterolDNJVYWXIDISQRD-JTSSGKSMSA-N(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[[email protected]@]12CCC3=C(C=CO3)[[email protected]]1CC[[email protected]@]13C[[email protected]](CC[[email protected]@H]21)[[email protected]@](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 sulfateShow Entry
Carboxyatractyloside Not AvailablePHUB000007770.212556989C31H46O18S2TerpenoidsDiterpenoidsNot 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[[email protected]]1[[email protected]](O[[email protected]]2C[[email protected]@]3(C)[[email protected]@H]4CC[[email protected]@H]5C[[email protected]@]4(CC[[email protected]@H]3C(C2)(C(O)=O)C(O)=O)[[email protected]@H](O)C5=C)O[[email protected]](CO)[[email protected]@H](OS(O)(=O)=O)[[email protected]@H]1OS(O)(=O)=O-0.6863997970983317-2.2947555587453943CoffeeShow Entry
Carnosol Not AvailablePHUB000008330.183109317C20H26O4TerpenoidsDiterpenoidsNot AvailablePicrosalvinXUSYGBPHQBWGAD-PJSUUKDQSA-N(1R,8S,10S)-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one330.4243.95e-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)[[email protected]@]13CCCC(C)(C)[[email protected]@H]1C[[email protected]@H]2OC3=O-6.0519061670960079.18507529801697Basil / Common oregano / Common sage / Common thyme / Rosemary / Rosemary tea / White sage (Salvia apiana)Show Entry
Ineketone Not AvailablePHUB000009318.219494826C20H30O3TerpenoidsDiterpenoidsNot AvailableBWRPYSJNBVBIRP-FLFBIERCSA-Nineketone318.4574.91e-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[[email protected]]2[[email protected]]3(C)[[email protected]@H](O)C[[email protected]@](C)(C=C)C=C3C(=O)C[[email protected]]12O-2.98210161278230413.868547209043157RiceShow Entry
Kahweol Not AvailablePHUB000010314.188194697C20H26O3TerpenoidsDiterpenoidsNot AvailableJEKMKNDURXDJAD-HWUKTEKMSA-N(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[[email protected]@]12C=CC3=C(C=CO3)[[email protected]]1CC[[email protected]@]13C[[email protected]@H](CC[[email protected]@H]21)[[email protected]@](O)(CO)C3-2.792623467186076313.685413916695513Arabica coffee / Coffee / Robusta coffeeKahweol glucuronide / Kahweol sulfateShow Entry
Asparagoside A Not AvailablePHUB000011578.381868699C33H54O8TerpenoidsTriterpenoidsSaponins(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[[email protected]@]1([H])O[[email protected]@]([H])(O[[email protected]@]2([H])CC[[email protected]@]3(C)[[email protected]]([H])(CC[[email protected]@]4([H])[[email protected]]5([H])C[[email protected]]6([H])O[[email protected]]7(CC[[email protected]]([H])(C)CO7)[[email protected]@]([H])(C)[[email protected]]6([H])[[email protected]@]5(C)CC[[email protected]]34[H])C2)[[email protected]]([H])(O[H])[[email protected]@]([H])(O[H])[[email protected]]1([H])O[H]-2.98108354152564912.210576079649135AsparagusShow Entry
Betulin Not AvailablePHUB000012442.38108085C30H50O2TerpenoidsMiscellaneous terpenoidsNot AvailableFVWJYYTZTCVBKE-YYHFAXQKNA-Nbetulin442.7283.21e-04 g/l5.34-6.14InChI=1/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+/s2[H][[email protected]]12[[email protected]@H](CC[[email protected]]1(CO)CC[[email protected]]1(C)[[email protected]]2([H])CC[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C)C(C)=C-0.651858703895126518.849606698531858Broad bean / Common hazelnutShow Entry
Capsicoside A Not AvailablePHUB0000131422.651465113C63H106O35TerpenoidsTriterpenoidsSaponinsWUSQCDWYDVFLMN-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[[email protected]](CC[[email protected]@]1(O)O[[email protected]]2C[[email protected]]3[[email protected]@H]4CC[[email protected]]5C[[email protected]@H](O[[email protected]@H]6O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O[[email protected]@H]7O[[email protected]](CO)[[email protected]](O[[email protected]@H]8O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O[[email protected]@H]9O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]9O)[[email protected]]8O[[email protected]@H]8O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]8O)[[email protected]](O)[[email protected]]7O)[[email protected]]6O)[[email protected]](O)C[[email protected]]5(C)[[email protected]]4CC[[email protected]]3(C)[[email protected]]2[[email protected]@H]1C)CO[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-3.67862284377444911.422696678496772Bell pepper (Capsicum annuum, mild varieties) / PaprikaShow Entry
Cucurbitacin C Not AvailablePHUB000014560.334918506C32H48O8TerpenoidsMiscellaneous terpenoidsNot AvailableDGIGXLXLGBAJJN-TUOUHCSQSA-Ncucurbitacin C560.7281.07e-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][[email protected]@]1([[email protected]](O)C[[email protected]@]2(C)[[email protected]]3([H])CC=C4[[email protected]@]([H])(CC[[email protected]](O)C4(C)C)[[email protected]]3(CO)C(=O)C[[email protected]]12C)[[email protected]@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O-0.870540342516505912.938366656363076CucumberShow Entry
Nuatigenin Not AvailablePHUB000015430.308309832C27H42O4TerpenoidsTriterpenoidsSaponinsNELZMZLNTYWIPD-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][[email protected]]12C[[email protected]@]3([H])[[email protected]]4([H])CC=C5C[[email protected]@H](O)CC[[email protected]]5(C)[[email protected]@]4([H])CC[[email protected]]3(C)[[email protected]@]1([H])[[email protected]](C)[[email protected]@]1(CC[[email protected]@](C)(CO)O1)O2-1.396337159467701614.369273629173774OatShow Entry
Officinalisnin I Not AvailablePHUB000016920.498080227C45H76O19TerpenoidsTriterpenoidsSaponinsSORUXVRKWOHYEO-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[[email protected]](CC[[email protected]@]1(O)O[[email protected]]2C[[email protected]]3[[email protected]@H]4CC[[email protected]@H]5C[[email protected]](CC[[email protected]]5(C)[[email protected]]4CC[[email protected]]3(C)[[email protected]]2[[email protected]@H]1C)O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)CO[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-3.64837759575365211.557459716650856AsparagusShow Entry
Sarsasapogenin Not AvailablePHUB000017416.329045277C27H44O3TerpenoidsTriterpenoidsSaponinsParigeninGMBQZIIUCVWOCD-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][[email protected]]12C[[email protected]@]3([H])[[email protected]]4([H])CC[[email protected]]5([H])C[[email protected]@H](O)CC[[email protected]]5(C)[[email protected]@]4([H])CC[[email protected]]3(C)[[email protected]@]1([H])[[email protected]](C)[[email protected]@]1(CC[[email protected]](C)CO1)O2-1.356075213313174818.2963963211217AsparagusShow Entry
Squalene Not AvailablePHUB000018410.39125161C30H50TerpenoidsMiscellaneous terpenoidsNot AvailableYYGNTYWPHWGJRM-AAJYLUCBSA-Nsqualene410.735.02e-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 AvailablePHUB0000191048.545424345C51H84O22TerpenoidsTriterpenoidsSaponinsAsparasaponin ILVTJOONKWUXEFR-AHSFMQEVNA-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=1/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+/s2C[[email protected]@H](CC[[email protected]@]1(O)O[[email protected]]2C[[email protected]]3[[email protected]@H]4CC=C5C[[email protected]](CC[[email protected]]5(C)[[email protected]]4CC[[email protected]]3(C)[[email protected]]2[[email protected]@H]1C)O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O[[email protected]@H]2O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]2O)[[email protected]](O)[[email protected]]1O[[email protected]@H]1O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]1O)CO[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-3.676505485365176611.505555253225195FenugreekShow Entry
2,2-dimethyl-5-(1-methyl-1-propenyl)-tetrahydrofuran Not AvailablePHUB000020154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableOcimen quintoxideLPEYLSKLVYWOEQ-UHFFFAOYNA-N5-(but-2-en-2-yl)-2,2-dimethyloxolane154.2534.38e-01 g/l3.82-2.55InChI=1/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 AvailablePHUB000021126.068079562C7H10O2TerpenoidsMonoterpenoidsNot AvailableQESPSAHXYXIGBG-UHFFFAOYNA-N5-ethenyl-5-methyloxolan-2-one126.1559.66e+00 g/l1.49-1.12InChI=1/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 AvailablePHUB000022188.141244504C10H20O3TerpenoidsMonoterpenoidsNot AvailableCNYFGLAROLNGDG-UHFFFAOYNA-N2,6-dimethyloct-7-ene-2,3,6-triol188.2672.96e+01 g/l0.51-0.80InChI=1/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 AvailablePHUB000023170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableQEOHJVNDENHRCH-UHFFFAOYNA-N2,6-dimethylocta-3,7-diene-2,6-diol170.2522.32e+00 g/l1.62-1.87InChI=1/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 AvailablePHUB000024170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableHZHJGFRDKJPQPV-UHFFFAOYNA-N2,6-dimethylocta-1,7-diene-3,6-diol170.2524.55e+00 g/l1.28-1.57InChI=1/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 AvailablePHUB000025172.146329884C10H20O2TerpenoidsMonoterpenoidsNot AvailableSRPFYGUVQUDURC-UHFFFAOYNA-N2,6-dimethyloct-7-ene-2,6-diol172.2683.28e+00 g/l1.65-1.72InChI=1/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 AvailablePHUB000026586.168641026C29H30O13TerpenoidsMiscellaneous terpenoidsNot AvailableDBOVHQOUSDWAPQ-PDTSXGQVNA-Namarogentin586.5463.94e-01 g/l1.89-3.17InChI=1/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+/s2[H][[email protected]@]1(O[[email protected]@H]2OC=C3C(=O)OCC[[email protected]@]3([H])[[email protected]]2C=C)O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1OC(=O)C1=C(C=C(O)C=C1O)C1=CC(O)=CC=C1-2.9810854088766418.439058411570242GentianShow Entry
Camphene Not AvailablePHUB000027136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableCRPUJAZIXJMDBK-UHFFFAOYNA-Ncamphene136.2386.21e-02 g/l4.56-3.34InChI=1/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 AvailablePHUB000028152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableBornan-2-one; Camphan-2-oneDSSYKIVIOFKYAU-XVKPBYJWSA-N(-)-camphor152.2378.80e-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)[[email protected]]2CC[[email protected]@]1(C)C(=O)C2-7.4857085586657375Cinnamon / Common sage / RosemaryShow Entry
Carane Not AvailablePHUB000029138.14085058C10H18TerpenoidsMonoterpenoidsNot AvailableBWRHOYDPVJPXMF-UHFFFAOYNA-Ncarane138.2543.89e-03 g/l4.02-4.55InChI=1/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 AvailablePHUB000030136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableCar-3-ene; Carene (3-); Carene (delta-3-); IsodipreneKALFVDDBBPRATR-UHFFFAOYNA-Ncarene136.2381.78e-01 g/l4.17-2.88InChI=1/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 AvailablePHUB000031150.104465071C10H14OTerpenoidsMonoterpenoidsNot Available2-p-cymenol; IsothymolRECUKUPTGUEGMW-UHFFFAOYSA-Ncarvacrol150.2214.70e-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 AvailablePHUB000032154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableTerpineol (4-)WRYLYDPHFGVWKC-SNVBAGLBSA-N(+)-4-terpineol154.2532.50e+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)[[email protected]]1(O)CCC(C)=CC1-0.612111341540813719.999288199495165AppleShow Entry
Carvone   Not AvailablePHUB000033150.104465071C10H14OTerpenoidsMonoterpenoidsNot AvailableCarvolULDHMXUKGWMISQ-UHFFFAOYNA-Ncarvone150.2211.16e+00 g/l2.77-2.11InChI=1/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 AvailablePHUB000034154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableCajeputol; EucalyptolWEEGYLXZBRQIMU-UHFFFAOYSA-Neucalyptol154.2532.25e-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 / Rosemary / Sweet basil / Sweet bayShow Entry
Citronellal Not AvailablePHUB000035154.1357652C10H18OTerpenoidsMonoterpenoidsNot Available3,7-Dimethyloct-6-enalNEHNMFOYXAPHSD-UHFFFAOYNA-Ncitronella154.2533.59e-01 g/l3.25-2.63InChI=1/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 AvailablePHUB000036156.151415264C10H20OTerpenoidsMonoterpenoidsNot Available3,7-dimethyloct-6-en-1-olQMVPMAAFGQKVCJ-UHFFFAOYNA-Ncitronellol, (+-)-156.2698.46e-01 g/l3.48-2.27InChI=1/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 AvailablePHUB000037198.161979948C12H22O2TerpenoidsMonoterpenoidsNot Available3,7-Dimethyl-6-octen-1-yl acetateJOZKFWLRHCDGJA-UHFFFAOYNA-Ncitronellyl acetate198.3066.85e-02 g/l4.13-3.46InChI=1/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 AvailablePHUB000038148.088815006C10H12OTerpenoidsMonoterpenoidsNot AvailableCumaldehyde; CuminalWTWBUQJHJGUZCY-UHFFFAOYSA-Ncuminaldehyde148.2051.46e-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 AvailablePHUB000039134.109550451C10H14TerpenoidsMonoterpenoidsNot AvailableCymene; Dolcymen; IsopropyltolueneHFPZCAJZSCWRBC-UHFFFAOYSA-Ncymene134.2221.69e-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 AvailablePHUB000040190.1357652C13H18OTerpenoidsMonoterpenoidsNot Available(2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one; DamascenonePOIARNZEYGURDG-FNORWQNLSA-Ndamascenone190.2861.91e-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 AvailablePHUB000041356.110732224C16H20O9TerpenoidsMiscellaneous terpenoidsNot AvailableDUAGQYUORDTXOR-STHVTMFSNA-Ngentiopicroside356.3271.59e+01 g/l-1.01-1.35InChI=1/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+/s2[H][[email protected]@]1(O[[email protected]@H]2OC=C3C(=O)OCC=C3[[email protected]]2C=C)O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-2.981084762985169312.206043169361854GentianShow Entry
Geranial Not AvailablePHUB000042152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableCitral A; Citral-transWTEVQBCEXWBHNA-JXMROGBWSA-Nα-citral152.2374.00e-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 AvailablePHUB000043168.115029755C10H16O2TerpenoidsMonoterpenoidsNot AvailableZHYZQXUYZJNEHD-VQHVLOKHSA-Ngeranic 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 AvailablePHUB000044154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableGeraniol-beta; LemonolGLZPCOQZEFWAFX-JXMROGBWSA-Ngeraniol154.2531.37e+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 AvailablePHUB000045170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailablePREUOUJFXMCMSJ-TXFIJWAUSA-N8-hydroxygeraniol170.2523.04e+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 AvailablePHUB000046182.13067982C11H18O2TerpenoidsMonoterpenoidsNot AvailableACOBBFVLNKYODD-CSKARUKUSA-Nmethyl geranate182.2633.76e-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 AvailablePHUB000047196.146329884C12H20O2TerpenoidsMonoterpenoidsNot AvailableHIGQPQRQIQDZMP-DHZHZOJOSA-Ngeranyl 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 AvailablePHUB000048194.167065328C13H22OTerpenoidsMonoterpenoidsNot AvailableHNZUNIKWNYHEJJ-FMIVXFBMSA-Ngeranylacetone194.3189.42e-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 AvailablePHUB000049152.120115135C10H16OTerpenoidsMonoterpenoidsNot Available3,7-Dimethylocta-1,5,7-trien-3-olZJIQIJIQBTVTDY-VOTSOKGWNA-N(5E)-3,7-dimethylocta-1,5,7-trien-3-ol152.2373.12e-01 g/l2.81-2.69InChI=1/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 AvailablePHUB000050148.088815006C10H12OPolyphenolsPhenolic acidsMiscellaneous phenolic acidsAnetholeRUVINXPYWBROJD-ONEGZZNKSA-Nanethole148.2051.77e-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 AvailablePHUB000051136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableCajeputen; Cinene; KautschinXMGQYMWWDOXHJM-UHFFFAOYNA-Nlimonene, (+)-136.2384.57e-01 g/l4.50-2.47InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3CC(=C)C1CCC(C)=CC1Apple / Dill / Grape / Grape wine / Lemon / Mandarin orange (Clementine, Tangerine) / Nutmeg / Orange juice / Pepper / 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 / CarveolShow Entry
Linalool Not AvailablePHUB000052154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableLinalolCDOSHBSSFJOMGT-UHFFFAOYNA-Nlinalool, (+-)-154.2534.76e-01 g/l2.68-2.51InChI=1/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 / Cinnamon / Common thyme / Coriander / Grape / Grape wine / Lichee / Mandarin orange (Clementine, Tangerine) / Orange juice / Peach / Sweet basil / Sweet bay / Sweet cherryShow Entry
Linalool (8-hydroxydihydro-) Not AvailablePHUB000053172.146329884C10H20O2TerpenoidsMonoterpenoidsNot AvailableGFOMTORUAWAGGU-UHFFFAOYNA-N2,6-dimethyloct-7-ene-1,6-diol172.2682.62e+00 g/l1.98-1.82InChI=1/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 AvailablePHUB000054170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableNSMIMJYEKVSYMT-TWGQIWQCNA-N(2Z)-2,6-dimethylocta-2,7-diene-1,6-diol170.2524.55e+00 g/l1.35-1.57InChI=1/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 AvailablePHUB000055170.13067982C10H18O2TerpenoidsMonoterpenoidsNot AvailableNSMIMJYEKVSYMT-RMKNXTFCNA-N(6E)-8-hydroxylinalool170.2524.55e+00 g/l1.35-1.57InChI=1/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 AvailablePHUB000056166.1357652C11H18OTerpenoidsMonoterpenoidsNot Availablecis-5-isopropenyl-2-methyl-2-vinyl-tetrahydrofuranWHAUGOYPBNDJOT-DUJBIPCPNA-N(2S,5R)-2-ethenyl-2,5-dimethyl-5-(prop-1-en-2-yl)oxolane166.2647.48e-02 g/l3.58-3.35InChI=1/C11H18O/c1-6-10(4)7-8-11(5,12-10)9(2)3/h6H,1-2,7-8H2,3-5H3/t10-,11-/s2CC(=C)[[email protected]@]1(C)CC[[email protected]](C)(O1)C=C-4.2625778493078865Grape / Grape wineShow Entry
linalool oxide (cis-furan) Not AvailablePHUB000057184.146329884C11H20O2TerpenoidsMonoterpenoidsNot Availablecis-5-(2-hydroxyisopropyl)-2-methyl-2-vinyl-tetrahydrofuranSUOCCLKULOHEBG-DUJBIPCPNA-N2-[(2R,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol184.2793.52e-01 g/l1.99-2.72InChI=1/C11H20O2/c1-6-10(4)7-8-11(5,13-10)9(2,3)12/h6,12H,1,7-8H2,2-5H3/t10-,11-/s2CC(C)(O)[[email protected]@]1(C)CC[[email protected]](C)(O1)C=C-3.187839844836719614.11056276900613Grape / Grape wineShow Entry
Linalool oxide (cis-pyran) Not AvailablePHUB000058170.13067982C10H18O2TerpenoidsMonoterpenoidsNot Availablecis-5-hydroxy-2,6,6-trimethyl-2-vinyltetrahydropyranBCTBAGTXFYWYMW-MNLQIPBYNA-N(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-ol170.2521.58e+00 g/l1.68-2.03InChI=1/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/s2CC1(C)O[[email protected]@](C)(CC[[email protected]@H]1O)C=C-3.2343299434074514.004275392301212Grape / Grape wineShow Entry
linalool oxide (trans-anhydrofuran) Not AvailablePHUB000059152.120115135C10H16OTerpenoidsMonoterpenoidsNot Availablettrans-5-isopropenyl-2-methyl-2-vinyl-tetrahydrofuranXIGFNCYVSHOLIF-NLJMKPLXNA-N(2S,5S)-2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane152.2371.37e-01 g/l3.13-3.05InChI=1/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3/t9-,10+/s2CC(=C)[[email protected]@H]1CC[[email protected]](C)(O1)C=C-4.242702514205473Grape / Grape wineShow Entry
linalool oxide (trans-furan) Not AvailablePHUB000060184.146329884C11H20O2TerpenoidsMonoterpenoidsNot Availabletrans-5-(2-hydroxyisopropyl)-2-methyl-2-vinyl-tetrahydrofuranSUOCCLKULOHEBG-WIBLRKLZNA-N2-[(2S,5S)-5-ethenyl-2,5-dimethyloxolan-2-yl]propan-2-ol184.2793.52e-01 g/l1.99-2.72InChI=1/C11H20O2/c1-6-10(4)7-8-11(5,13-10)9(2,3)12/h6,12H,1,7-8H2,2-5H3/t10-,11+/s2[H]OC(C)(C)[[email protected]]1(C)CC[[email protected]](C)(O1)C=C-3.187839844836719614.11056276900613Grape / Grape wineShow Entry
Linalool oxide (trans-pyran) Not AvailablePHUB000061170.13067982C10H18O2TerpenoidsMonoterpenoidsNot Availabletrans-5-hydroxy-2,6,6-trimethyl-2-vinyltetrahydropyranBCTBAGTXFYWYMW-CSEYRULYNA-N(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol170.2521.58e+00 g/l1.68-2.03InChI=1/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/s2[H]O[[email protected]]1CC[[email protected]@](C)(OC1(C)C)C=C-3.2343299434074514.004275392301212Grape / Grape wineShow Entry
Menthol Not AvailablePHUB000062156.151415264C10H20OTerpenoidsMonoterpenoidsNot AvailablePeppermint camphorNOOLISFMXDJSKH-KXUCPTDWSA-Nmenthol156.2695.58e-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)[[email protected]@H]1CC[[email protected]@H](C)C[[email protected]]1O-0.808784240895169819.54964736878105PeppermintMenthane-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 AvailablePHUB000063154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableMenthone (L-)NFLGAXVYCFJBMK-BRJQIKQINA-N(-)-menthone154.2532.65e-01 g/l2.65-2.77InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/s2CC(C)[[email protected]@H]1CC[[email protected]@H](C)CC1=O-7.420780675838816PeppermintShow Entry
Menthyl acetate Not AvailablePHUB000064198.161979948C12H22O2TerpenoidsMonoterpenoidsNot AvailableXHXUANMFYXWVNG-GMUICDJXNA-N(-)-menthyl acetate198.3061.88e-02 g/l3.54-4.02InChI=1/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-/s2CC(C)[[email protected]@H]1CC[[email protected]@H](C)C[[email protected]]1OC(C)=O-7.003223453074533PeppermintShow Entry
Monotropein Not AvailablePHUB000065390.116211528C16H22O11TerpenoidsMiscellaneous terpenoidsNot AvailableHPWWQPXTUDMRBI-NJPMDSMTSA-Nmonotropein390.3415.02e+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][[email protected]]12C=C[[email protected]](O)(CO)[[email protected]@]1([H])[[email protected]](O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)OC=C2C(O)=O-2.98108476020266363.9137748463385265American cranberry / BilberryShow Entry
Monotropein (6,7-dihydro-) Not AvailablePHUB000066392.131861593C16H24O11TerpenoidsMiscellaneous terpenoidsNot AvailablePMUMTYKKCFIWAK-NWGUXATKNA-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,7aH-cyclopenta[c]pyran-4-carboxylic acid392.3579.30e+01 g/l-2.07-0.63InChI=1/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+/s2[H][[email protected]]12CC[[email protected]](O)(CO)[[email protected]@]1([H])[[email protected]]([H])(O[[email protected]]1([H])O[[email protected]]([H])(CO)[[email protected]@]([H])(O)[[email protected]]([H])(O)[[email protected]@]1([H])O)OC=C2C(O)=O-2.98108476019283673.99568034802688American cranberryShow Entry
Myrcene Not AvailablePHUB000067136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableMyrcene-betaUAHWPYUMFXYFJY-UHFFFAOYSA-Nα-myrcene136.2387.75e-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 / 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 AvailablePHUB000068152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableIEVYLQISZQFFGA-YFHOEESVSA-Nmyrcenol152.2375.96e-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 AvailablePHUB000069152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableCitral B; Citral-cisWTEVQBCEXWBHNA-YFHOEESVSA-Nneral152.2374.00e-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 AvailablePHUB000070154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableGLZPCOQZEFWAFX-YFHOEESVSA-Nnerol154.2531.37e+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 AvailablePHUB000071136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableAllocimene; OcimeneXJPBRODHZKDRCB-CSKARUKUSA-Nocimene136.2387.71e-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 AvailablePHUB000072154.1357652C10H18OTerpenoidsMonoterpenoidsNot 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 AvailablePHUB000073154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableIJFKZRMIRAVXRK-VQHVLOKHSA-Nocimenol154.2535.74e-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 AvailablePHUB000074540.18429109C25H32O13TerpenoidsMiscellaneous terpenoidsNot AvailableRFWGABANNQMHMZ-AGKURNLASA-Nmethyl (4S,5Z,6R)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-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[[email protected]](O[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)\C(=C/C)[[email protected]@H]1CC(=O)OCCC1=CC(O)=C(O)C=C1-2.98108490522882359.284203782971378Olive, black / Olive, greenShow Entry
Perillyl alcohol Not AvailablePHUB000075152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableNDTYTMIUWGWIMO-UHFFFAOYNA-N(-)-perillylalcohol152.2371.90e+00 g/l2.50-1.90InChI=1/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 AvailablePHUB000076150.104465071C10H14OTerpenoidsMonoterpenoidsNot AvailablePerillaldehydeRUMOYJJNUMEFDD-UHFFFAOYNA-Nperillaldehyde, (+)-150.2215.81e-01 g/l2.97-2.41InChI=1/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 AvailablePHUB000077136.125200515C10H16TerpenoidsMonoterpenoidsNot Availablep-Mentha-1,5-dieneOGLDWXZKYODSOB-UHFFFAOYSA-Nphellandrene136.2381.33e-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 / Sweet bayShow Entry
Phellandrene-beta Not AvailablePHUB000078136.125200515C10H16TerpenoidsMonoterpenoidsNot Availablep-Mentha-1(7),2-dieneLFJQCDVYDGGFCH-UHFFFAOYNA-Nβ phellandrene136.2383.44e-02 g/l3.98-3.60InChI=1/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 AvailablePHUB000079136.125200515C10H16TerpenoidsMonoterpenoidsNot Available2-Pinene; PineneGRWFGVWFFZKLTI-UHFFFAOYSA-Nα pinene136.2381.58e-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 / Sweet bayVerbenol (trans-) / Myrtenol / Myrtenic acidShow Entry
Pinene-beta Not AvailablePHUB000080136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNopineneWTARULDDTDQWMU-UHFFFAOYNA-Nβ-PINENE136.2386.37e-02 g/l3.94-3.33InChI=1/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 / Rosemary / Sweet bayShow Entry
Rose oxide (cis) Not AvailablePHUB000081154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableCZCBTSFUTPZVKJ-NXEZZACHSA-Ncis-(-)-rose oxide154.2533.74e-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[[email protected]@H]1CCO[[email protected]@H](C1)C=C(C)C-4.172092453567934Grape / Grape wine / LicheeShow Entry
Rose oxide (trans) Not AvailablePHUB000082154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableCZCBTSFUTPZVKJ-NLJMKPLXNA-N(2R,4R)-rose oxide154.2533.74e-01 g/l3.30-2.62InChI=1/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/s2C[[email protected]@H]1CCO[[email protected]](C1)C=C(C)C-4.172092453567934Grape / Grape wineShow Entry
Sabinene Not AvailablePHUB000083136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableNDVASEGYNIMXJL-WSYQHHSTNA-N(+)-sabinene136.2386.40e-02 g/l3.04-3.33InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/s2CC(C)[[email protected]@]12C[[email protected]@H]1C(=C)CC2Mandarin orange (Clementine, Tangerine) / Nutmeg / Orange juice / PepperShow Entry
Sabinene-hydrate (cis) Not AvailablePHUB000084154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableKXSDPILWMGFJMM-GUBZILKMSA-Ncis-(+/-)-4-thujanol154.2538.10e-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)[[email protected]]12C[[email protected]]1[[email protected]@](C)(O)CC2-0.991833150859283919.131154204711283Sweet marjoramShow Entry
Sabinene-hydrate (trans) Not AvailablePHUB000085154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableKXSDPILWMGFJMM-WYVCTLLJNA-N4-thujanol154.2538.10e-01 g/l2.12-2.28InChI=1/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/s2CC(C)[[email protected]]12C[[email protected]]1[[email protected]](C)(O)CC2-0.991833150859283919.131154204711283Sweet marjoramShow Entry
Santolinatriene Not AvailablePHUB000086136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableZQGDEJAPCUGBRH-UHFFFAOYNA-Nsantolina triene136.2389.81e-02 g/l3.76-3.14InChI=1/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 AvailablePHUB000087154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableWRYLYDPHFGVWKC-UHFFFAOYNA-N4-terpineol154.2532.50e+00 g/l2.81-1.79InChI=1/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 AvailablePHUB000088136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableYHQGMYUVUMAZJR-UHFFFAOYSA-Nterpinene136.2384.98e-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 AvailablePHUB000089136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableYKFLAYDHMOASIY-UHFFFAOYSA-Nα terpinene136.2385.35e-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 AvailablePHUB000090154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableWUOACPNHFRMFPN-IMWMWJONNA-Nlily of valley154.2531.56e+00 g/l3.17-2.00InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/s2CC1=CC[[email protected]@H](CC1)C(C)(C)O-0.873248427149652719.402266970394027Grape / Grape wine / Mandarin orange (Clementine, Tangerine) / Orange juice / PeachShow Entry
Terpineol-gamma Not AvailablePHUB000091154.1357652C10H18OTerpenoidsMonoterpenoidsNot AvailableNNRLDGQZIVUQTE-UHFFFAOYSA-Nγ-terpineol154.2533.68e+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 AvailablePHUB000092136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableMOYAFQVGZZPNRA-UHFFFAOYSA-Nterpinolene136.2381.38e+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 AvailablePHUB000093154.1357652C10H18OTerpenoidsMonoterpenoidsNot Available(+)-ThujolIKXCCPWTSIENLL-UHFFFAOYSA-N5-isopropyl-2-methylbicyclo[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 AvailablePHUB000094136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableKQAZVFVOEIRWHN-WSYQHHSTNA-N(-)-α-thujene136.2381.63e-01 g/l4.07-2.92InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/s2CC(C)[[email protected]@]12C[[email protected]@H]1C(C)=CC2Common thyme / Mandarin orange (Clementine, Tangerine)Show Entry
Thujone Not AvailablePHUB000095152.120115135C10H16OTerpenoidsMonoterpenoidsNot AvailableThujan-3-oneUSMNOWBWPHYOEA-UHFFFAOYSA-N3-isothujone152.2374.38e-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 AvailablePHUB000096150.104465071C10H14OTerpenoidsMonoterpenoidsNot Available3-p-cymenol; TimolMGSRCZKZVOBKFT-UHFFFAOYSA-Nthymol150.2216.43e-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 AvailablePHUB000097136.125200515C10H16TerpenoidsMonoterpenoidsNot AvailableRRBYUSWBLVXTQN-UHFFFAOYNA-N1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane136.2381.08e-02 g/l3.43-4.10InChI=1/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 AvailablePHUB000098192.151415264C13H20OTerpenoidsMonoterpenoidsNot AvailableDUPDJVDPPBFBPL-UHFFFAOYNA-N2,10,10-trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene192.3022.14e-02 g/l4.25-3.95InChI=1/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 AvailablePHUB000099496.282489008C30H40O6TerpenoidsSesquiterpenoidsNot 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[[email protected]]1C2CC[[email protected]](C)(O)C3C4[[email protected]]5C=C(C)[[email protected]@]6(C7OC(=O)[[email protected]@H](C)C7CC[[email protected]](C)(O)C56)C4C(C)=C3C2OC1=O-2.913910112454150414.41873708920738Absinthe / VermouthShow Entry
Achillin Not AvailablePHUB000100246.12559444C15H18O3TerpenoidsSesquiterpenoidsNot AvailableSantolinBJPSSVHNEGMBDQ-XRGFURSPNA-Nachillin246.3063.93e-01 g/l2.18-2.80InChI=1/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+/s2C[[email protected]@H]1[[email protected]@H]2CCC(C)=C3[[email protected]@H]([[email protected]]2OC1=O)C(C)=CC3=O-5.14473614076284116.229932125216923Chamomile teaShow Entry
African-2(6)-ene Not AvailablePHUB000101204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableOAETXESJELUDBP-UHFFFAOYNA-N3,3,5,7b-tetramethyl-1H,1aH,2H,4H,5H,6H,7H-cyclopropa[e]azulene204.3571.26e-02 g/l5.45-4.21InChI=1/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 AvailablePHUB000102204.187800773C15H24TerpenoidsSesquiterpenoidsNot Available1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene; Aromadendrene ((+)-)ITYNGVSTWVVPIC-UHFFFAOYNA-N1,1,7-trimethyl-4-methylidene-octahydro-1aH-cyclopropa[e]azulene204.3572.37e-03 g/l3.70-4.94InChI=1/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 AvailablePHUB000103204.187800773C15H24TerpenoidsSesquiterpenoidsNot Available1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-eneXZRVRYFILCSYSP-UHFFFAOYNA-Nβ-bisabolene204.3578.41e-03 g/l6.01-4.39InChI=1/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 AvailablePHUB000104204.187800773C15H24TerpenoidsSesquiterpenoidsNot Available(1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[5.3.0.0^{2,6}]decaneYIRAHEODBQONHI-DISGDBEMNA-N(1S,2R,6S,7R,8S)-8-isopropyl-1-methyl-5-methylidenetricyclo[5.3.0.0^{2,6}]decane204.3572.41e-03 g/l3.47-4.93InChI=1/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-/s2[H][[email protected]@]12CCC(=C)[[email protected]]1([H])[[email protected]@]1([H])[[email protected]@H](CC[[email protected]@]21C)C(C)CGrapeShow Entry
Cadinene-beta Not AvailablePHUB000105204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableUSDOQCCMRDNVAH-JCUKGLBFNA-Nβ-cadinene204.3571.05e-02 g/l5.29-4.29InChI=1/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-/s2[H][[email protected]@]12CC(C)=CC[[email protected]@]1([H])C(C)=CC[[email protected]]2C(C)CGrapeShow Entry
Cadinene-delta Not AvailablePHUB000106204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableFUCYIEXQVQJBKY-DDOUFSBJNA-Ndelta-cadinene204.3574.15e-02 g/l4.92-3.69InChI=1/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-/s2[H][[email protected]@]12C=C(C)CCC1=C(C)CC[[email protected]]2C(C)CMandarin orange (Clementine, Tangerine)Show Entry
Cadinene-gamma Not AvailablePHUB000107204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableWRHGORWNJGOVQY-JCUKGLBFNA-Ngamma-cadinene204.3575.94e-03 g/l4.48-4.54InChI=1/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-/s2[H][[email protected]]12CCC(C)=C[[email protected]]1([H])[[email protected]](CCC2=C)C(C)CCheeseShow Entry
Cadinol Not AvailablePHUB000108222.198365457C15H26OTerpenoidsSesquiterpenoidsNot AvailableLHYHMMRYTDARSZ-UHFFFAOYNA-Ndelta-cadinol222.3725.57e-02 g/l3.52-3.60InChI=1/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 AvailablePHUB000109202.172150708C15H22TerpenoidsSesquiterpenoidsNot AvailablePGTJIOWQJWHTJJ-STQMWFEESA-N(1S,4S)-4-isopropyl-1,6-dimethyl-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)[[email protected]@H]1CC[[email protected]](C)C2=CC=C(C)C=C12GrapeShow Entry
Capsidiol Not AvailablePHUB000110236.177630013C15H24O2TerpenoidsSesquiterpenoidsNot 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-Ncapsidiol236.3558.47e-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[[email protected]@H]1[[email protected]](O)C[[email protected]@H](O)C2=CC[[email protected]](C[[email protected]]12C)C(C)=C-2.87026929605121414.349248791835814Bell pepper (Capsicum annuum, mild varieties)Show Entry
Caryophyllen-beta Not AvailablePHUB000111204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableCaryophyllen; Caryophyllen (trans-)NPNUFJAVOOONJE-GFUGXAQUSA-Ncaryophyllene204.3573.01e-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][[email protected]]12CC(C)(C)[[email protected]]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 AvailablePHUB000112204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableDYLPEFGBWGEFBB-GMVYTJDGNA-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=1/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?/s2[H][[email protected]@]12CC3(CCC1=C)[[email protected]](C)CC[[email protected]@]3([H])C2(C)CCheeseShow Entry
Copaene-alpha Not AvailablePHUB000113204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableVLXDPFLIRFYIME-XIQJJJERSA-N(1S,6S,7S,8S)-8-isopropyl-1,3-dimethyltricyclo[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][[email protected]@]12C3C(C)=CC[[email protected]]1([H])[[email protected]]3(C)CC[[email protected]]2C(C)CGrape / Mandarin orange (Clementine, Tangerine)Show Entry
Cubebene-alpha Not AvailablePHUB000114204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableXUEHVOLRMXNRKQ-ANLGBYQQSA-N(1R,7S,10R)-7-isopropyl-4,10-dimethyltricyclo[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)[[email protected]@H]1CC[[email protected]@H](C)[[email protected]@]23CC=C(C)C2C13CheeseShow Entry
Curcumene-alpha Not AvailablePHUB000115202.172150708C15H22TerpenoidsSesquiterpenoidsNot AvailableVMYXUZSZMNBRCN-UHFFFAOYNA-Ncurcumene202.3419.91e-04 g/l6.15-5.31InChI=1/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 AvailablePHUB000116260.104858995C15H16O4TerpenoidsSesquiterpenoidsNot AvailableNIYXMGSLECQTQT-BPNCWPANSA-N8-deoxylactucin260.2891.05e+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[[email protected]@H]([[email protected]]3OC(=O)C(=C)[[email protected]@H]3CC1)C(CO)=CC2=O-2.760563039041154614.95496675496315Chicory / LettuceShow Entry
Elemene-gamma Not AvailablePHUB000117204.187800773C15H24TerpenoidsSesquiterpenoidsNot 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[[email protected]@](C)(C=C)[[email protected]@H](C1)C(C)=CCheeseShow Entry
Farnesal Not AvailablePHUB000118220.182715393C15H24OTerpenoidsSesquiterpenoidsNot AvailableYHRUHBBTQZKMEX-UHFFFAOYSA-Nfarnesal220.3563.29e-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 AvailablePHUB000119204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableCXENHBSYCFFKJS-UHFFFAOYSA-Nα-farnesene204.3575.19e-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 AvailablePHUB000120204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableJSNRRGGBADWTMC-UHFFFAOYSA-Nβ-farnesene204.3573.38e-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 AvailablePHUB000121222.198365457C15H26OTerpenoidsSesquiterpenoidsNot Available3,7,11-trimethyldodeca-2,6,10-trien-1-olCRDAMVZIKSXKFV-UHFFFAOYSA-Nfarnesol222.3725.87e-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 AvailablePHUB000122204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableGAIBLDCXCZKKJE-YZJXYJLZNA-Ngermacrene D204.3572.16e-03 g/l5.64-4.98InChI=1/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 AvailablePHUB000123204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableADIDQIZBYUABQK-RWMBFGLXSA-Nguaiene204.3572.34e-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[[email protected]]1CCC2=C1C[[email protected]@H](CC[[email protected]@H]2C)C(C)=CGrapeShow Entry
Gurjunene-alpha Not AvailablePHUB000124204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableSPCXZDDGSGTVAW-XIDUGBJDSA-N(-)-α-gurjunene204.3571.23e-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[[email protected]@H]1CC[[email protected]@H]2[[email protected]](C3=C(C)CC[[email protected]]13)C2(C)CCheeseShow Entry
Gurjunene-beta Not AvailablePHUB000125204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableIRCZVRWQUNZGSH-DKTYCGPESA-Nβ-gurjunene204.3572.40e-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[[email protected]@H]1CC[[email protected]@H]2[[email protected]]([[email protected]]3[[email protected]@H]1CCC3=C)C2(C)CCheeseShow Entry
Gurjunene-gamma Not AvailablePHUB000126204.187800773C15H24TerpenoidsSesquiterpenoidsNot 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[[email protected]@H]2[[email protected]](C)CC[[email protected]](C=C12)C(C)=CCheeseShow Entry
Heliangin Not AvailablePHUB000127362.172938557C20H26O6TerpenoidsSesquiterpenoidsNot 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[[email protected]@H]1C[[email protected]@]2(C)O[[email protected]@H]2C[[email protected]](O)\C(C)=C/[[email protected]]2OC(=O)C(=C)[[email protected]]12-3.00682545278296314.524400735759391Jerusalem artichoke / Spinach / SunflowerShow Entry
Himachalen-alpha Not AvailablePHUB000128204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableZJSIKVDEOWWVEH-UHFFFAOYNA-Nα-himachalene204.3572.62e-03 g/l5.13-4.89InChI=1/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 AvailablePHUB000129204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailablePUWNTRHCKNHSAT-UHFFFAOYNA-Ngamma-himachalene204.3578.46e-03 g/l5.57-4.38InChI=1/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 AvailablePHUB000130204.187800773C15H24TerpenoidsSesquiterpenoidsNot 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 AvailablePHUB000131250.156894568C15H22O3TerpenoidsSesquiterpenoidsNot AvailableWOFDWNOSFDVCDF-UHFFFAOYNA-N1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one250.3384.08e-02 g/l3.39-3.79InChI=1/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 AvailablePHUB000132204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableCaryophyllene-gammaNPNUFJAVOOONJE-FWJQZGMSNA-Nβ-caryophyllen204.3573.01e-03 g/l5.35-4.83InChI=1/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-/s2[H][[email protected]]12CC(C)(C)[[email protected]]1([H])CC\C(C)=C/CCC2=CClovesShow Entry
Lactucin Not AvailablePHUB000133276.099773615C15H16O5TerpenoidsSesquiterpenoidsNot AvailableVJQAFLAZRVKAKM-UHFFFAOYNA-N4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione276.2886.84e+00 g/l-0.28-1.61InChI=1/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 / LettuceShow Entry
Lactupicrin Not AvailablePHUB000134410.136553048C23H22O7TerpenoidsSesquiterpenoidsNot AvailableIntibinUMVSOHBRAQTGQI-XGARDCMYSA-Nlactupicrin410.4228.77e-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[[email protected]@H]([[email protected]]3OC(=O)C(=C)[[email protected]@H]3[[email protected]](C1)OC(=O)CC1=CC=C(O)C=C1)C(CO)=CC2=O-2.76056415721739.496422100642308Chicory / LettuceShow Entry
Longifolene Not AvailablePHUB000135204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableJunipene; KiromatsuenePDSNLYSELAIEBU-UHFFFAOYNA-N3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.0^{2,9}]undecane204.3571.26e-03 g/l4.65-5.21InChI=1/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 AvailablePHUB000136236.177630013C15H24O2TerpenoidsSesquiterpenoidsNot AvailableCEVNHRPKRNTGKO-MNBPDBLXNA-Nlubimin236.3551.15e-01 g/l2.38-3.31InChI=1/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+/s2C[[email protected]@H]1C[[email protected]](O)C[[email protected]](C=O)[[email protected]]11CC[[email protected]](C1)C(C)=C-2.69982952632588715.224898869195531Damaged potatoShow Entry
Matricin Not AvailablePHUB000137306.146723808C17H22O5TerpenoidsSesquiterpenoidsNot AvailableSYTRJRUSWMMZLV-UHFFFAOYNA-N9-hydroxy-3,6,9-trimethyl-2-oxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate306.3588.96e-01 g/l1.84-2.53InChI=1/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 teaShow Entry
Muurolene-alpha Not AvailablePHUB000138204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableQMAYBMKBYCGXDH-UHFFFAOYNA-N4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydronaphthalene204.3571.03e-02 g/l5.00-4.30InChI=1/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 AvailablePHUB000139204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableWRHGORWNJGOVQY-UHFFFAOYNA-N4-isopropyl-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalene204.3575.94e-03 g/l4.48-4.54InChI=1/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 AvailablePHUB000140346.178023937C20H26O5TerpenoidsSesquiterpenoidsNot AvailableQFINJHBXXJQKPB-QLDBJWRKNA-N9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate346.4239.95e-02 g/l2.15-3.54InChI=1/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 teaShow Entry
Nootkatone Not AvailablePHUB000141218.167065328C15H22OTerpenoidsSesquiterpenoidsNot AvailableWTOYNNBCKUYIKC-JMSVASOKSA-Nnootkatone218.342.88e-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[[email protected]@H]1CC(=O)C=C2CC[[email protected]](C[[email protected]@]12C)C(C)=C-4.82572959198379818.412459882920057GrapefruitNootkatone-13,14-diolShow Entry
Patchoulen-beta Not AvailablePHUB000142190.172150708C14H22TerpenoidsSesquiterpenoidsNot AvailableZPKGZYDIXRIBAI-UHFFFAOYNA-N5,11,11-trimethyltricyclo[6.2.1.0^{2,6}]undec-2(6)-ene190.333.06e-02 g/l4.84-3.79InChI=1/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 AvailablePHUB000143294.183109317C17H26O4TerpenoidsSesquiterpenoidsNot 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][[email protected]]1(CC[[email protected]@]2(C)CO[[email protected]]3(C)C=CO[[email protected]]23C1)C(C)(C)OC(C)=O-4.11312517597911Damaged potatoShow Entry
Rishitin Not AvailablePHUB000144222.161979948C14H22O2TerpenoidsSesquiterpenoidsNot AvailableXSCYYIVXGBKTOC-GZZJDILISA-Nrishitin222.3281.51e+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[[email protected]@H]1CC2=C(C([H])([H])[[email protected]@H](CC2)C(=C([H])[H])C([H])([H])[H])[[email protected]@]([H])([[email protected]]1O[H])C([H])([H])[H]-3.182527136116196413.693797446447238Damaged potato / TomatoShow Entry
Rotundone Not AvailablePHUB000145218.167065328C15H22OTerpenoidsSesquiterpenoidsNot AvailableNUWMTBMCSQWPDG-UHFFFAOYNA-N3,8-dimethyl-5-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-azulen-1-one218.341.11e-01 g/l4.04-3.29InChI=1/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 AvailablePHUB000146204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableYOVSPTNQHMDJAG-QRSVUVFUNA-Nβ-selinene204.3573.28e-03 g/l5.26-4.79InChI=1/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-/s2[H][[email protected]@]12C[[email protected]@H](CC[[email protected]@]1(C)CCCC2=C)C(C)=CGrapeShow Entry
Sesquiphellandrene Not AvailablePHUB000147204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailablePHWISBHSBNDZDX-UHFFFAOYNA-N3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohex-1-ene204.3572.03e-03 g/l5.71-5.00InChI=1/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 AvailablePHUB000148218.167065328C15H22OTerpenoidsSesquiterpenoidsNot AvailablePFSTYGCNVAVZBK-JQGMZEBDSA-Nα-sinensal218.341.62e-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 AvailablePHUB000149218.167065328C15H22OTerpenoidsSesquiterpenoidsNot AvailableNOPLRNXKHZRXHT-YFVJMOTDSA-N(2E,6E)-β-sinensal218.346.92e-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 AvailablePHUB000150194.167065328C13H22OTerpenoidsSesquiterpenoidsNot 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[[email protected]@H]1CC[[email protected]]2(O1)C(C)=CCCC2(C)C-4.219229363935523GrapeShow Entry
Trans-Muurola-4(14),5-diene Not AvailablePHUB000151204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableRNDFUOKDULDZPR-BZFUCLQMNA-N(1R,4S)-4-isopropyl-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalene204.3575.45e-03 g/l5.48-4.57InChI=1/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?/s2CC(C)[[email protected]@H]1CC[[email protected]@H](C)C2CCC(=C)C=C12CheeseShow Entry
Valencene Not AvailablePHUB000152204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableQEBNYNLSCGVZOH-ZECJTJDJNA-Nvalencene204.3572.87e-03 g/l5.86-4.85InChI=1/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+/s2C[[email protected]@H]1CCC=C2CC[[email protected]](C[[email protected]@]12C)C(C)=COrange juiceShow Entry
Ylangene Not AvailablePHUB000153204.187800773C15H24TerpenoidsSesquiterpenoidsNot Available8-isocopaeneVLXDPFLIRFYIME-MWHZVNNOSA-N(1S)-8-isopropyl-1,3-dimethyltricyclo[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[[email protected]@]2(C)C3CC=C(C)C2C13GrapeShow Entry
Zingiberene Not AvailablePHUB000154204.187800773C15H24TerpenoidsSesquiterpenoidsNot AvailableKKOXKGNSUHTUBV-LSDHHAIUSA-Nzingiberene204.3576.31e-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][[email protected]@]1(CC=C(C)C=C1)[[email protected]@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 AvailablePHUB000155602.397124839C39H54O5TerpenoidsTriterpenoidsMiscellaneous triterpenoidsQYNZDAXHBDWWFS-QCPYTRJYNA-N11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid602.8562.18e-04 g/l7.65-6.44InChI=1/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+/s2[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 AvailablePHUB000156470.339609961C30H46O4TerpenoidsTriterpenoidsMiscellaneous triterpenoids(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,4H,5H,6H,7H,7aH,9H,10H,11H,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)[[email protected]]12CC[[email protected]]([H])(C1C1=CCC3[[email protected]@]4(C)C[[email protected]@]([H])(O[H])[[email protected]]([H])(O[H])C(C)(C)C4CC[[email protected]@]3(C)[[email protected]]1(C)CC2)C(C)=C-3.1598164618201334.718131465363965JujubeShow Entry
Alphitolic acid (3-O-cis-p-coumaroyl-) Not AvailablePHUB000157618.392039459C39H54O6TerpenoidsTriterpenoidsMiscellaneous triterpenoidsAQHKWALTXQHZKK-XNTDXEJSNA-N10-hydroxy-9-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid618.8555.24e-04 g/l6.29-6.07InChI=1/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
Alphitolic acid (3-O-trans-p-coumaroyl-) Not AvailablePHUB000158618.392039459C39H54O6TerpenoidsTriterpenoidsMiscellaneous triterpenoidsAQHKWALTXQHZKK-XNTDXEJSNA-N10-hydroxy-9-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid618.8555.24e-04 g/l6.29-6.07InChI=1/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 AvailablePHUB0001591093.545758697C55H83NO21TerpenoidsTriterpenoidsSaponinsSYXUBXTYGFJFEH-RJSXSPONNA-Navenacin A-11094.2553.14e-01 g/l1.30-3.54InChI=1/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-/s2CNC1=CC=CC=C1C(=O)O[[email protected]]1C[[email protected]]2(C)[[email protected]@H](O)C[[email protected]]3(C)[[email protected]@]4(O[[email protected]@H]4C[[email protected]@H]4[[email protected]@]5(C)CC[[email protected]](O[[email protected]@H]6OC[[email protected]](O[[email protected]@H]7O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]7O)[[email protected]](O)[[email protected]]6O[[email protected]@H]6O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]6O)[[email protected]@](C)(CO)[[email protected]@H]5CC[[email protected]@]34C)[[email protected]@H]2C[[email protected]@]1(C)C=O2.13169996597375711.87477210832018OatShow Entry
Avenacin B-2 Not AvailablePHUB0001601048.524294976C54H80O20TerpenoidsTriterpenoidsSaponinsRTMPAEPNXWUCGZ-STYRTNSYNA-Navenacin B-21049.2141.13e-01 g/l1.75-3.97InChI=1/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-/s2CC1(C)[[email protected]](CC[[email protected]@]2(C)[[email protected]]1CC[[email protected]]1(C)[[email protected]@H]2C[[email protected]]2O[[email protected]]22[[email protected]@H]3C[[email protected]@](C)(C=O)[[email protected]](C[[email protected]]3(C)[[email protected]@H](O)C[[email protected]@]12C)OC(=O)C1=CC=CC=C1)O[[email protected]@H]1OC[[email protected]](O[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)[[email protected]](O)[[email protected]]1O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-2.981083576687338711.873923173185984OatShow Entry
Azukisaponin III Not AvailablePHUB000161810.440171425C42H66O15TerpenoidsTriterpenoidsSaponinsFXYSHYMHTAACSV-UHFFFAOYNA-N6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-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=1/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 AvailablePHUB000162490.36582471C30H50O5TerpenoidsTriterpenoidsSaponinsJegosapogenol; Theasapogenol BAYDKOFQQBHRXEW-AAUPIIFFSA-Ntheasapogenol b490.7253.16e-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[[email protected]]2C3=CC[[email protected]@H]4[[email protected]@]5(C)CC[[email protected]](O)C(C)(C)[[email protected]@H]5CC[[email protected]@]4(C)[[email protected]]3(C)C[[email protected]@H](O)[[email protected]@]2(CO)[[email protected]@H](O)[[email protected]@H]1O-0.835121878271617413.316977398747767TeaShow Entry
Betulinic acid Not AvailablePHUB000163456.360345406C30H48O3TerpenoidsTriterpenoidsMiscellaneous triterpenoids(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)-hexadecahydrocyclopenta[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)[[email protected]@H]1CC[[email protected]@]2(CC[[email protected]]3(C)C(CCC4[[email protected]@]5(C)CC[[email protected]](O)C(C)(C)C5CC[[email protected]@]34C)C12)C(O)=O-0.83512296844820644.748313577998887Common oregano / JujubeShow Entry
Betulonic acid Not AvailablePHUB000164454.344695341C30H46O3TerpenoidsTriterpenoidsMiscellaneous triterpenoids(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)-tetradecahydro-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[[email protected]@]([H])(C(C)=C)[[email protected]]1([H])[[email protected]@]1([H])CC[[email protected]]3([H])[[email protected]@]4(C)CCC(=O)C(C)(C)[[email protected]]4([H])CC[[email protected]@]3(C)[[email protected]]1(C)CC2-7.4708849644829334.748312444687208JujubeShow Entry
Colubrinic acid Not AvailablePHUB000165470.339609961C30H46O4TerpenoidsTriterpenoidsMiscellaneous triterpenoidsZizyberanalic acidSLWJVQQNDGLXTK-TUHGTJRKNA-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=1/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-/s2[H][[email protected]@]12CC[[email protected]]3(C)[[email protected]]([H])(CC[[email protected]]4([H])[[email protected]@]5([H])[[email protected]@H](CC[[email protected]@]5(CC[[email protected]@]34C)C(O)=O)C(C)=C)[[email protected]@]1(C)[[email protected]](C=O)[[email protected]@H](O)C2(C)C-3.10185480350787974.682465638975039JujubeShow Entry
Erythrodiol Not AvailablePHUB000166442.38108085C30H50O2TerpenoidsTriterpenoidsMiscellaneous triterpenoidsPSZDOEIIIJFCFE-OBDPVLDANA-Nerythrodiol442.7283.81e-04 g/l6.75-6.07InChI=1/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+/s2[H][[email protected]@]12CC(C)(C)CC[[email protected]]1(CO)CC[[email protected]]1(C)C2=CC[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C-0.640888438899832418.92077743176088Olive oilShow Entry
Ginsenoside Re Not AvailablePHUB000167946.5501158C48H82O18TerpenoidsTriterpenoidsSaponinsPWAOOJDMFUQOKB-WCZZMFLVSA-Nginsenoside B2947.1668.12e-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[[email protected]@H]1O[[email protected]@H](O[[email protected]@H]2[[email protected]@H](O)[[email protected]](O)[[email protected]@H](CO)O[[email protected]]2O[[email protected]]2C[[email protected]]3(C)[[email protected]](C[[email protected]@H](O)[[email protected]@H]4[[email protected]](CC[[email protected]@]34C)[[email protected]](C)(CCC=C(C)C)O[[email protected]@H]3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]]23)[[email protected]](O)[[email protected]](O)[[email protected]]1O-3.61218262943955411.8523276816068Ginsenoside Rg1 / Ginsenoside Rh1 / Ginsenoside Rg2 / Ginsenoside F1 / ProtopanaxatriolShow Entry
Ginsenoside Rf Not AvailablePHUB000168800.492206998C42H72O14TerpenoidsTriterpenoidsSaponinsUZIOUZHBUYLDHW-XUBRWZAZSA-Nginsenoside rf801.0244.20e-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[[email protected]](C)(O)[[email protected]]1CC[[email protected]]2(C)[[email protected]@H]1[[email protected]](O)C[[email protected]@H]1[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]@H]3[[email protected]](C[[email protected]@]21C)O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-2.927526139997371312.088800853764246GinsengShow Entry
Ginsenoside Rg1 Not AvailablePHUB000169800.492206998C42H72O14TerpenoidsTriterpenoidsSaponinsYURJSTAIMNSZAE-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]-dodecahydro-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[[email protected]](C)(O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)[[email protected]]1CC[[email protected]]2(C)[[email protected]@H]1[[email protected]](O)C[[email protected]@H]1[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]@H]3[[email protected]](C[[email protected]@]21C)O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-2.981083542803001611.909332023511933Ginsenoside ReShow Entry
Glycyrrhetinic acid Not AvailablePHUB000170470.339609961C30H46O4TerpenoidsTriterpenoidsSaponins18β-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-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-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)[[email protected]@H](O)CC[[email protected]@]2(C)C1CC[[email protected]]1(C)C2C(=O)C=C2C3C[[email protected]](C)(CC[[email protected]]3(C)CC[[email protected]@]12C)C(O)=O-0.83510693213043864.44433188134718GlycyrrhizinShow Entry
Glycyrrhizin Not AvailablePHUB000171822.403785916C42H62O16TerpenoidsTriterpenoidsSaponinsLPLVUJXQOOQHMX-QWBHMCJMSA-Nglycyrrhizin822.9425.45e-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][[email protected]@]12C[[email protected]](C)(CC[[email protected]]1(C)CC[[email protected]]1(C)C2=CC(=O)[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O[[email protected]]4O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]4O[[email protected]@H]4O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]4O)C(O)=O)C(O)=O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]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-glucuronideShow Entry
Limonin Not AvailablePHUB000172470.194067926C26H30O8TerpenoidsTriterpenoidsLimonoidsCitrolimonin; 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[[email protected]]2CC(=O)OC[[email protected]@]22[[email protected]]1CC(=O)[[email protected]]1(C)[[email protected]@H]2CC[[email protected]@]2(C)[[email protected]@H](OC(=O)[[email protected]]3O[[email protected]@]123)C1=COC=C1-2.852557216588237619.475883044026496Grapefruit / Sour orange / Sweet orangeShow Entry
Limonin (17-beta-D-glucoside-) Not AvailablePHUB000173650.257456032C32H42O14TerpenoidsTriterpenoidsLimonoidsGlucosyl-limoninFYIKIBQJAJRKQM-IHWASPKPNA-N(1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(S)-furan-3-yl({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane]-3-carboxylic acid650.6741.01e+00 g/l1.07-2.81InChI=1/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-/s2CC1(C)O[[email protected]]2CC(=O)OC[[email protected]@]22[[email protected]]1CC(=O)[[email protected]]1(C)[[email protected]@H]2CC[[email protected]@](C)([[email protected]@H](O[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)C2=COC=C2)[[email protected]@]11O[[email protected]@H]1C(O)=O-2.8886742465885243.9670950902981823Grapefruit / Mandarin orange (Clementine, Tangerine) / Sweet orangeShow Entry
lupeol Not AvailablePHUB000174426.38616623C30H50OTerpenoidsTriterpenoidsMiscellaneous triterpenoidsMQYXUWHLBZFQQO-KIIHVYTKSA-N(1R,3aR,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[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)[[email protected]@H]1CC[[email protected]]2(C)CC[[email protected]]3(C)C(CCC4[[email protected]@]5(C)CC[[email protected]](O)C(C)(C)C5CC[[email protected]@]34C)C12-0.83512183513626519.48943339017772PeanutShow Entry
Maslinic acid Not AvailablePHUB000175472.355260026C30H48O4TerpenoidsTriterpenoidsMiscellaneous triterpenoidsMDZKJHQSJHYOHJ-RRJQVOCQNA-Nmaslinic acid472.714.04e-03 g/l6.06-5.07InChI=1/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-/s2[H][[email protected]@]12CC(C)(C)CC[[email protected]@]1(CC[[email protected]]1(C)C2=CC[[email protected]]2([H])[[email protected]@]3(C)C[[email protected]@H](O)[[email protected]](O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C)C(O)=O-3.15981646182011974.744259192011683AppleShow Entry
maslinic acid (3-O-cis-p-Coumaroyl-) Not AvailablePHUB000176618.392039459C39H54O6TerpenoidsTriterpenoidsMiscellaneous triterpenoidsKWLOAKAXMOYBRK-GDNBJRDFNA-N11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid618.8555.24e-04 g/l7.15-6.07InChI=1/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
maslinic acid (3-O-trans-p-Coumaroyl-) Not AvailablePHUB000177618.392039459C39H54O6TerpenoidsTriterpenoidsMiscellaneous triterpenoidsKWLOAKAXMOYBRK-GDNBJRDFNA-N11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid618.8555.24e-04 g/l7.15-6.07InChI=1/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 AvailablePHUB000178502.329439201C30H46O6TerpenoidsTriterpenoidsSaponinsIDGXIXSKISLYAC-WNTKNEGGSA-Nmedicagenic 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[[email protected]@]2(CC[[email protected]]3(C)C(=CC[[email protected]@H]4[[email protected]@]5(C)C[[email protected]](O)[[email protected]](O)[[email protected]](C)([[email protected]@H]5CC[[email protected]@]34C)C(O)=O)[[email protected]@H]2C1)C(O)=O-3.16940084496013034.282658569011439AlfalfaShow Entry
Nomilin Not AvailablePHUB000179514.220282675C28H34O9TerpenoidsTriterpenoidsLimonoidsKPDOJFFZKAUIOE-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[[email protected]]1CC(=O)OC(C)(C)[[email protected]@H]2CC(=O)[[email protected]]3(C)[[email protected]](CC[[email protected]@]4(C)[[email protected]@H](OC(=O)[[email protected]]5O[[email protected]@]345)C3=COC=C3)[[email protected]@]12C-2.87274028387159419.594972602551888Sour orangeShow Entry
Obacunone Not AvailablePHUB000180454.199153306C26H30O7TerpenoidsTriterpenoidsLimonoidsCasimirolideMAYJEFRPIKEYBL-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[[email protected]@]12CC[[email protected]@H]3[[email protected]@]4(C)C=CC(=O)OC(C)(C)[[email protected]@H]4CC(=O)[[email protected]@]3(C)[[email protected]]11O[[email protected]@H]1C(=O)O[[email protected]]2C1=COC=C1-2.872749062459090619.63172958869265Sour orangeShow Entry
Oleanolic acid Not AvailablePHUB000181456.360345406C30H48O3TerpenoidsTriterpenoidsMiscellaneous triterpenoidsMIJYXULNPSFWEK-PZQVQAPPNA-Noleanolic acid456.7118.17e-04 g/l7.09-5.75InChI=1/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-/s2[H][[email protected]@]12CC(C)(C)CC[[email protected]@]1(CC[[email protected]]1(C)C2=CC[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C)C(O)=O-0.8351230222100914.744260336518661Common oregano / Jujube / White sage (Salvia apiana)Oleanolic acid (Hydroxyl-) / Oleanolic acid (Dihydroxyl-)Show Entry
Oleanolic acid 3-O-glucuronide Not AvailablePHUB000182632.392433383C36H56O9TerpenoidsTriterpenoidsSaponinsIUCHKMAZAWJNBJ-YCCNLINFNA-Noleanolic acid 3-O-glucuronide632.8356.84e-03 g/l4.66-4.97InChI=1/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-/s2[H][[email protected]@]12CC(C)(C)CC[[email protected]@]1(CC[[email protected]]1(C)C2=CC[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O[[email protected]@H]4O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]4O)C(O)=O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C)C(O)=O-3.6864994956987543.5644236469576653Common beetrootShow Entry
Oleanonic acid Not AvailablePHUB000183454.344695341C30H46O3TerpenoidsTriterpenoidsMiscellaneous triterpenoidsFMIMFCRXYXVFTA-KTWXVQRFNA-N(4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid454.6955.32e-04 g/l7.15-5.93InChI=1/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-/s2CC1(C)CC[[email protected]@]2(CC[[email protected]]3(C)C(=CC[[email protected]@H]4[[email protected]@]5(C)CCC(=O)C(C)(C)[[email protected]@H]5CC[[email protected]@]34C)[[email protected]@H]2C1)C(O)=O-7.4708850131332954.744259192580447JujubeShow Entry
Phaseoloside D Not AvailablePHUB0001841380.656156569C65H104O31TerpenoidsTriterpenoidsSaponinsCVMFAOXHGIFMQV-BVXNWBLKSA-Nphaseoloside D1381.5161.88e+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[[email protected]@H]1O[[email protected]@H](OC[[email protected]]2O[[email protected]@H](O[[email protected]@H]3[[email protected]](O)[[email protected]@H](O)[[email protected]H](O[[email protected]@H]4[[email protected]@H](O)[[email protected]@H](O)CO[[email protected]]4O[[email protected]@H]4[[email protected]@H](O)[[email protected]](O[[email protected]]5CC[[email protected]@]6(C)[[email protected]@H](CC[[email protected]]7(C)[[email protected]@H]6CC=C6[[email protected]@H]8CC(C)(C)CC[[email protected]]8(C)C=C[[email protected]@]76C)[[email protected]@]5(C)CO)O[[email protected]@H]([[email protected]]4O)C(O)=O)O[[email protected]@H]3CO)[[email protected]](O[[email protected]@H]3O[[email protected]](CO)[[email protected]](O)[[email protected]](O)[[email protected]]3O)[[email protected]@H](O)[[email protected]@H]2O)[[email protected]](O)[[email protected]](O)[[email protected]]1O-3.68551923044810843.3483467634822572Common beanShow Entry
Soyasapogenol B Not AvailablePHUB0001851268.603727071C59H96O29TerpenoidsTriterpenoidsSaponinsXFXHYKZIZSNVSQ-AOJDVYNVNA-Nsoyasaponin A11269.3884.19e+00 g/l-0.66-2.48InChI=1/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+/s2[H][[email protected]@]1(O[[email protected]@H]2[[email protected]](O)C(C)(C)C[[email protected]@]3([H])C4=CC[[email protected]]5([H])[[email protected]@]6(C)CC[[email protected]](O[[email protected]]7([H])O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]7O[[email protected]]7([H])O[[email protected]](CO)[[email protected]](O)[[email protected]](O)[[email protected]]7O[[email protected]]7([H])O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]7O)C(O)=O)[[email protected]](C)(CO)[[email protected]]6([H])CC[[email protected]@]5(C)[[email protected]]4(C)CC[[email protected]@]23C)OC[[email protected]](O)[[email protected]](O[[email protected]]2([H])O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)[[email protected]]1O-3.68551332115780243.317895771888535Soy beanShow Entry
Soyasaponin A1 Not AvailablePHUB0001861268.603727071C59H96O29TerpenoidsTriterpenoidsSaponinsXFXHYKZIZSNVSQ-AOJDVYNVNA-Nsoyasaponin A11269.3884.19e+00 g/l-0.66-2.48InChI=1/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+/s2[H][[email protected]@]1(O[[email protected]@H]2[[email protected]](O)C(C)(C)C[[email protected]@]3([H])C4=CC[[email protected]]5([H])[[email protected]@]6(C)CC[[email protected]](O[[email protected]]7([H])O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]7O[[email protected]]7([H])O[[email protected]](CO)[[email protected]](O)[[email protected]](O)[[email protected]]7O[[email protected]]7([H])O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]7O)C(O)=O)[[email protected]](C)(CO)[[email protected]]6([H])CC[[email protected]@]5(C)[[email protected]]4(C)CC[[email protected]@]23C)OC[[email protected]](O)[[email protected]](O[[email protected]]2([H])O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)[[email protected]]1O-3.68551332115780243.317895771888535Soy beanShow Entry
Soyasaponin I Not AvailablePHUB000187942.518815672C48H78O18TerpenoidsTriterpenoidsSaponinsPTDAHAWQAGSZDD-WVPFHQIHNA-Nsoyasaponin I943.1342.25e-01 g/l2.17-3.62InChI=1/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+/s2[H][[email protected]@]1(O[[email protected]@H]2[[email protected]@H](O)[[email protected]@H](O)[[email protected]@H](CO)O[[email protected]@]2([H])O[[email protected]@H]2[[email protected]@H](O)[[email protected]](O)[[email protected]](O[[email protected]@]2([H])O[[email protected]]2CC[[email protected]@]3(C)[[email protected]@]([H])(CC[[email protected]]4(C)[[email protected]]3([H])CC=C3[[email protected]]5([H])CC(C)(C)C[[email protected]@H](O)[[email protected]]5(C)CC[[email protected]@]43C)[[email protected]@]2(C)CO)C(O)=O)O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]1O-3.64867443089278743.317895772495015Chickpea / Common bean / Lentils / Soy beanShow Entry
Spinasaponin A Not AvailablePHUB000188794.445256805C42H66O14TerpenoidsTriterpenoidsSaponinsBQPYEFAVIPEQIK-CGCSGISQSA-Nspinasaponin A794.9765.82e-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[[email protected]@]2(CC[[email protected]]3(C)C(=CC[[email protected]@H]4[[email protected]@]5(C)CC[[email protected]](O[[email protected]@H]6O[[email protected]@H]([[email protected]@H](O)[[email protected]](O[[email protected]@H]7O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]7O)[[email protected]]6O)C(O)=O)C(C)(C)[[email protected]@H]5CC[[email protected]@]34C)[[email protected]@H]2C1)C(O)=O-3.6483775752843553.4188561271238287SpinachShow Entry
Theasaponin Not AvailablePHUB0001891232.582597702C59H92O27TerpenoidsTriterpenoidsSaponinsBWPGKXYWPBQBPV-MWQJAWBESA-Ntheasaponin1233.3581.49e+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][[email protected]@]12CC(C)(C)[[email protected]@H](OC(=O)C(\C)=C/C)[[email protected]](OC(C)=O)[[email protected]]1(CO)[[email protected]](O)C[[email protected]]1(C)C2=CC[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O[[email protected]@H]4O[[email protected]@H]([[email protected]@H](O)[[email protected]](O[[email protected]@H]5O[[email protected]](CO)[[email protected]](O)[[email protected]](O)[[email protected]]5O)[[email protected]]4O[[email protected]@H]4OC[[email protected]](O)[[email protected]](O)[[email protected]]4O[[email protected]@H]4OC[[email protected]@H](O)[[email protected]](O)[[email protected]]4O)C(O)=O)[[email protected]@](C)(CO)[[email protected]]3([H])CC[[email protected]@]12C-3.6726879792788533.301992370076992TeaShow Entry
Ursolic acid Not AvailablePHUB000190456.360345406C30H48O3TerpenoidsTriterpenoidsUrsanesMalol; Malolic acid; Micromerol; Prunol; UrsonWCGUUGGRBIKTOS-PUNATPRWNA-Nursolic acid456.7115.90e-04 g/l6.35-5.89InChI=1/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+/s2[H][[email protected]@]12[[email protected]@H](C)[[email protected]](C)CC[[email protected]@]1(CC[[email protected]]1(C)C2=CC[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]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 AvailablePHUB000191472.355260026C30H48O4TerpenoidsTriterpenoidsUrsanesCorosolic acid; GlucosolHFGSQOYIOKBQOW-FEBUVDNLNA-Ncorosolic acid472.714.57e-03 g/l5.49-5.01InChI=1/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+/s2C[[email protected]@H]1CC[[email protected]@]2(CC[[email protected]]3(C)C(=CC[[email protected]@H]4[[email protected]@]5(C)C[[email protected]@H](O)[[email protected]](O)C(C)(C)[[email protected]@H]5CC[[email protected]@]34C)[[email protected]@H]2[[email protected]]1C)C(O)=O-3.15981646182012684.744125421374318AppleShow Entry
Ursolic acid (cis-3-O-hydroxycinnamoyl-) Not AvailablePHUB000192602.397124839C39H54O5TerpenoidsTriterpenoidsUrsanesZOXDAGKKDOEJBW-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-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-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[[email protected]@H]1CC[[email protected]@]2(CC[[email protected]]3(C)C(=CC[[email protected]@H]4[[email protected]@]5(C)CC[[email protected]](OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)[[email protected]@H]5CC[[email protected]@]34C)[[email protected]@H]2[[email protected]]1C)C(O)=O-5.9547318749588794.744115799385438American cranberryShow Entry
Ursolic acid (trans-3-O-hydroxycinnamoyl-) Not AvailablePHUB000193602.397124839C39H54O5TerpenoidsTriterpenoidsUrsanesZOXDAGKKDOEJBW-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-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-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[[email protected]@H]1CC[[email protected]@]2(CC[[email protected]]3(C)C(=CC[[email protected]@H]4[[email protected]@]5(C)CC[[email protected]](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)[[email protected]@H]5CC[[email protected]@]34C)[[email protected]@H]2[[email protected]]1C)C(O)=O-5.9547318749588794.744115799385438American cranberryShow Entry
Uvaol Not AvailablePHUB000194442.38108085C30H50O2TerpenoidsTriterpenoidsMiscellaneous triterpenoidsXUARCIYIVXVTAE-CXNZXGKSSA-N(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-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[[email protected]@H]1CC[[email protected]]2(CO)CC[[email protected]]3(C)C(=CCC4[[email protected]@]5(C)CC[[email protected]](O)C(C)(C)C5CC[[email protected]@]34C)C2[[email protected]]1C-0.635705229019881618.953297110466607Common oregano / Olive oil / White sage (Salvia apiana)Show Entry
Yamogenin Not AvailablePHUB000195414.313395212C27H42O3TerpenoidsTriterpenoidsSaponinsWQLVFSAGQJTQCK-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[[email protected]]1[[email protected]]2[[email protected]](C[[email protected]]3[[email protected]@H]4CC=C5C[[email protected]@H](O)CC[[email protected]]5(C)[[email protected]]4CC[[email protected]]23C)O[[email protected]]11CC[[email protected]](C)CO1-1.396277189193911218.204289505503816AsparagusShow Entry
Zizyberenalic acid Not AvailablePHUB000196452.329045277C30H44O3TerpenoidsTriterpenoidsMiscellaneous triterpenoidsGUPQNHIGLNUBOG-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)[[email protected]@H]1CC[[email protected]@]2(CC[[email protected]]3(C)C(CCC4[[email protected]]5(C)[[email protected]@H](CC[[email protected]@]34C)C(C)(C)C=C5C=O)C12)C(O)=O-4.7580726292985454.69638139322645JujubeShow Entry
Phytol Not AvailablePHUB000197296.307915908C20H40OTerpenoidsDiterpenoidsNot AvailableBOTWFXYSPFMFNR-DHEJLWJBNA-Nphytol296.5391.10e-04 g/l7.89-6.43InChI=1/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-/s2CC(C)CCC[[email protected]@H](C)CCC[[email protected]@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 AvailablePHUB000198326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000199326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000200326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000201328.22497413C18H32O5Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000202308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000203308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000204308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000205290.188194697C18H26O3Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000206326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000207326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000208326.209324066C18H30O5Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000209328.22497413C18H32O5Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000210308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000211308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000212308.198759382C18H28O4Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000213290.188194697C18H26O3Miscellaneous phytochemicalsPhytoprostanesNot 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 AvailablePHUB000214458.121296908C23H22O10PolyphenolsFlavonoidsIsoflavones6''-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-oxochromen-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-3.64910281488580828.962958691399564Show Entry
6''-O-Acetylgenistin Not AvailablePHUB000215474.116211528C23H22O11PolyphenolsFlavonoidsIsoflavones6''-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-oxochromen-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-3.64910281495100947.272996089201232Show Entry
6''-O-Acetylglycitin Not AvailablePHUB000216488.131861593C24H24O11PolyphenolsFlavonoidsIsoflavones6''-O-acetyl-7,4'-dihydroxy-6-methoxyisoflavone 7-O-glucoside; 6''-O-Acetylglycitein 7-O-glucoside; AcetylglycitinDUBPGEJGGVZKDD-UHFFFAOYNA-N(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate488.4453.32e-01 g/l1.41-3.17InChI=1/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=C1-3.64910283513693438.96255761984292Show Entry
6''-O-Malonyldaidzin Not AvailablePHUB000217502.111126148C24H22O12PolyphenolsFlavonoidsIsoflavones6''-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-oxochromen-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-3.64910302537732933.37960620279767Show Entry
6''-O-Malonylgenistin Not AvailablePHUB000218518.106040768C24H22O13PolyphenolsFlavonoidsIsoflavones6''-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-oxochromen-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-3.64910302544252963.3721433679854553Show Entry
6''-O-Malonylglycitin Not AvailablePHUB000219532.121690833C25H24O13PolyphenolsFlavonoidsIsoflavones6''-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-oxochromen-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-3.64910304562845463.3502286628137243Show Entry
Biochanin A Not AvailablePHUB000220284.068473486C16H12O5PolyphenolsFlavonoidsIsoflavones4'-Methylgenistein; 5,7-Dihydroxy-4'-methoxyisoflavone; PratensolWUADCCWRTIWANL-UHFFFAOYSA-Nbiochanin284.2675.83e-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-4.7160570351654766.54794860997362,3-Dihydrobiochanin A / Biochanin A-7-O-glucuronide / Biochanin A sulfateShow Entry
Coumestrol Not AvailablePHUB000221268.037173358C15H8O5PolyphenolsFlavonoidsIsoflavones7,12-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 AvailablePHUB000222254.057908802C15H10O4PolyphenolsFlavonoidsIsoflavones7,4'-Dihydroxyisoflavone; DaidzeolZQSIJRDFPHDXIC-UHFFFAOYSA-Ndaidzein254.2418.49e-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-5.3361024541106236.476840159725478Soy bean / Soy milkDaidzein 7-O-glucuronide / Daidzein 4'-O-glucuronide / Daidzein 7-O-sulfate / Dihydrodaidzein / Dihydrodaidzein 7-O-glucuronide / EquolShow Entry
Daidzin Not AvailablePHUB000223416.110732224C21H20O9PolyphenolsFlavonoidsIsoflavones7,4'-Dihydroxyisoflavone 7-O-glucoside; Daidzein 7-O-glucosideKYQZWONCHDNPDP-QNDFHXLGSA-Ndaidzin416.3826.61e-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[[email protected]]1O[[email protected]@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.9810923437225868.962957785279055EquolShow Entry
Formononetin Not AvailablePHUB000224268.073558866C16H12O4PolyphenolsFlavonoidsIsoflavones4'-Methyldaidzein; 7-Hydroxy-4'-methoxyisoflavone; Biochanin B; Neochanin; PratolHKQYGTCOTHHOMP-UHFFFAOYSA-Nformononetin268.2684.02e-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-4.713781201369086.478252867302431Formononetin 7-O-glucuronide / Formononetin sulfate / Dihydroformononetin / CalycosinShow Entry
Genistein Not AvailablePHUB000225270.052823422C15H10O5PolyphenolsFlavonoidsIsoflavones5,7,4'-Trihydroxyisoflavone; Genisteol; Prunetol; SophoricolTZBJGXHYKVUXJN-UHFFFAOYSA-Ngenistein270.241.23e-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-5.3456131362334766.5462698153602235Dihydrogenistein / Genistein 7-O-glucuronide / 6'-Hydroxy-O-desmethylangolensin / Genistein O-sulfateShow Entry
Genistin Not AvailablePHUB000226432.105646844C21H20O10PolyphenolsFlavonoidsIsoflavones5,7,4'-Trihydroxyisoflavone 7-O-glucoside; Genistein 7-O-glucosideZCOLJUOHXJRHDI-CMWLGVBASA-Ngenistin432.3811.01e+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[[email protected]]1O[[email protected]@H](OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.9810923437586677.2729960770884Show Entry
Glycitein Not AvailablePHUB000227284.068473486C16H12O5PolyphenolsFlavonoidsIsoflavones7,4'-Dihydroxy-6-methoxyisoflavone; GlyciteinDXYUAIFZCFRPTH-UHFFFAOYSA-Nglycitein284.2675.56e-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=C1-4.751681911454876.919338975199671Show Entry
Glycitin Not AvailablePHUB000228446.121296908C22H22O10PolyphenolsFlavonoidsIsoflavones7,4'-Dihydroxyi-6-methoxyisoflavone 7-O-glucoside; Glycitein 7-O-glucosideOZBAVEKZGSOMOJ-UHFFFAOYNA-Nglycitein 7-O-glucoside446.4085.39e-01 g/l0.83-2.92InChI=1/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=C1-2.98109235494360468.96255671455879Show Entry
Licoisoflavone A Not AvailablePHUB000229354.1103383C20H18O6PolyphenolsFlavonoidsIsoflavonesPhaseoluteoneKCUZCRLRQVRBBV-UHFFFAOYSA-Nlicoisoflavone A354.3581.93e-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 AvailablePHUB000230284.068473486C16H12O5PolyphenolsFlavonoidsIsoflavonesKQMVAGISDHMXJJ-UHFFFAOYSA-Nprunetin284.2675.86e-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 AvailablePHUB000231416.110732224C21H20O9PolyphenolsFlavonoidsIsoflavonesDaidzein 8-C-glucosideHKEAFJYKMMKDOR-UHFFFAOYSA-Npuerarin416.3821.08e+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=C1-2.9791926292017146.029875705606582Show Entry
Sayanedine Not AvailablePHUB000232298.084123551C17H14O5PolyphenolsFlavonoidsIsoflavonesJSDXTLJPMLRQOB-UHFFFAOYSA-Nsayanedine298.2943.19e-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 AvailablePHUB000233150.068079562C9H10O2PolyphenolsCoumarins and FuranocoumarinsNot AvailablePTNLHDGQWUGONS-OWOJBTEDSA-Np-coumaryl alcohol150.1776.97e+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 AvailablePHUB000234186.031694053C11H6O3PolyphenolsCoumarins and FuranocoumarinsNot AvailableIsosporalenXDROKJSWHURZGO-UHFFFAOYSA-Nangelicin186.1661.48e-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 AvailablePHUB000235426.167853177C24H26O7PolyphenolsCoumarins and FuranocoumarinsNot AvailableRVGGCRQPGKFZDS-OGYNRYKTSA-N2-[(9R)-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-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[[email protected]]1C(OC2=CC=C3C=CC(=O)OC3=C12)C(C)(C)OC(=O)C(\C)=C/C-4.901387533458658AngelicaShow Entry
Bergamottin Not AvailablePHUB000236338.151809188C21H22O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableDBMJZOMNXBSRED-DHDCSXOGSA-N4-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}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 AvailablePHUB000237216.042258738C12H8O4PolyphenolsCoumarins and FuranocoumarinsNot Available5-MethoxypsoralenBGEBZHIAGXMEMV-UHFFFAOYSA-Nbergapten216.1921.48e-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 AvailablePHUB000238146.036779433C9H6O2PolyphenolsCoumarins and FuranocoumarinsNot Available1,2-BenzopyroneZYGHJZDHTFUPRJ-UHFFFAOYSA-N2H-1-benzopyran-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=C1-6.940141845991088Show Entry
Esculetin Not AvailablePHUB000239178.026608673C9H6O4PolyphenolsCoumarins and FuranocoumarinsNot Available6,7-dihydroxy-2H-1-benzopyran-2-one; 6,7-Dihydroxycoumarin; Aesculetin; Cichorigenin; EsculetolILEDWLMCKZNDJK-UHFFFAOYSA-Nesculetin178.1434.60e+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 AvailablePHUB000240340.079432095C15H16O9PolyphenolsCoumarins and FuranocoumarinsNot Available6,7-Dihydroxycoumarin 6-beta-D-glucopyranoside; Aesculin; Bicolorin; Crataegin; EsculosideXHCADAYNFIFUHF-TYKRLAFXNA-Nesculin340.2841.03e+01 g/l-0.53-1.52InChI=1/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-/s2OC[[email protected]]1O[[email protected]@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.98109235491200678.116544190796061Show Entry
Isopimpinellin Not AvailablePHUB000241246.052823422C13H10O5PolyphenolsCoumarins and FuranocoumarinsNot Available5,8-DimethoxypsoralenDFMAXQKDIGCMTL-UHFFFAOYSA-Nisopimpinellin246.2181.46e-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 AvailablePHUB000242178.062994182C10H10O3PolyphenolsCoumarins and FuranocoumarinsNot Available3,4-Dihydro-8-hydroxy-3-methylisocoumarin; Antibiotic AO-2; Antibiotic BV-1; OchracinKWILGNNWGSNMPA-UHFFFAOYNA-Nmellein178.1873.14e+00 g/l2.27-1.75InChI=1/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 AvailablePHUB000243246.052823422C13H10O5PolyphenolsCoumarins and FuranocoumarinsNot AvailableBQPRWZCEKZLBHL-UHFFFAOYSA-Npimpinellin246.2181.55e-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 AvailablePHUB000244186.031694053C11H6O3PolyphenolsCoumarins and FuranocoumarinsNot Available6,7-Furanocoumarin; FicusinZCCUUQDIBDJBTK-UHFFFAOYSA-Npsoralen186.1661.34e-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 AvailablePHUB000245206.057908802C11H10O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableDimethoxycoumarin; DimethylesculetinGUAFOGOEJLSQBT-UHFFFAOYSA-Nscoparone206.1974.06e-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 AvailablePHUB000246192.042258738C10H8O4PolyphenolsCoumarins and FuranocoumarinsNot Available6-Methoxyumbelliferone; 6-O-Methylesculetin; 7-Hydroxy-5-methoxycoumarin; Chrysatropic acid; Gelseminic acidRODXRVNMMDRFIK-UHFFFAOYSA-Nscopoletin192.172.35e+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=C1-4.8823424541814558.263751612912468Show Entry
Scopolin Not AvailablePHUB000247354.09508216C16H18O9PolyphenolsCoumarins and FuranocoumarinsNot AvailableMurrayinSGTCGCCQZOUMJJ-YMILTQATSA-Nscopolin354.3115.61e+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[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-2.981092354943604612.200013122172644Show Entry
Seselin Not AvailablePHUB000248228.078644246C14H12O3PolyphenolsCoumarins and FuranocoumarinsNot AvailableAmyrolinQUVCQYQEIOLHFZ-UHFFFAOYSA-N8,8-dimethylpyrano[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 AvailablePHUB000249216.042258738C12H8O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableDLCJNIBLOSKIQW-UHFFFAOYSA-Nsphondin216.1921.56e-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 AvailablePHUB000250162.031694053C9H6O3PolyphenolsCoumarins and FuranocoumarinsNot Available7-Hydroxycoumarin; Dichrin A; Hydrangin; SkimmetinORHBXUUXSCNDEV-UHFFFAOYSA-Numbelliferone162.1444.38e+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 / Parsnip4-Methylumbelliferone glucuronide / 4-Methylumbelliferone sulfateShow Entry
Xanthotoxin Not AvailablePHUB000251216.042258738C12H8O4PolyphenolsCoumarins and FuranocoumarinsNot Available8-Methoxypsoralen; Ammoidin; MethoxsalenQXKHYNVANLEOEG-UHFFFAOYSA-Nmethoxsalen216.1921.64e-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 AvailablePHUB000252202.026608673C11H6O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableJWVYQQGERKEAHW-UHFFFAOYSA-Nxanthotoxol202.1657.77e-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 AvailablePHUB000253216.042258738C12H8O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableAJSPSRWWZBBIOR-UHFFFAOYSA-Nisobergapten216.1921.55e-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 AvailablePHUB000254726.304012301C42H46O11PolyphenolsCoumarins and FuranocoumarinsNot AvailableAGWWNHLHAZTYCS-WFOJNGAINA-N4-{[(2E)-7-hydroxy-6-{[(6Z)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethyloct-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one726.8195.26e-03 g/l6.58-5.14InChI=1/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 AvailablePHUB000255372.157288493C21H24O6PolyphenolsCoumarins and FuranocoumarinsNot Available6,7-DihydroxybergamottinIXZUPBUEKFXTSD-JYRVWZFONA-N4-{[(2Z)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one372.4174.41e-02 g/l3.40-3.93InChI=1/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 AvailablePHUB000256726.304012301C42H46O11PolyphenolsCoumarins and FuranocoumarinsNot AvailableXJFYVHQSQCXVIW-LVSXPEEVNA-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}furo[3,2-g]chromen-7-one726.8195.85e-03 g/l6.59-5.09InChI=1/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 AvailablePHUB000257176.047344118C10H8O3PolyphenolsCoumarins and FuranocoumarinsNot Available7-Methoxy-2H-chromen-2-oneLIIALPBMIOVAHH-UHFFFAOYSA-Nmethylumbelliferone176.1714.99e-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 AvailablePHUB000258334.10525292C17H18O7PolyphenolsCoumarins and FuranocoumarinsNot AvailablePKRPFNXROFUNDE-LLVKDONJSA-Nbyakangelicin334.3243.26e-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[[email protected]@H](O)C(C)(C)O)C2=C1C=CC(=O)O2-2.865315318061641713.19627057849008Show Entry
Bergaptol Not AvailablePHUB000259202.026608673C11H6O4PolyphenolsCoumarins and FuranocoumarinsNot AvailableGIJHDGJRTUSBJR-UHFFFAOYSA-Nbergaptol202.1658.88e-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 AvailablePHUB000260708.293447617C42H44O10PolyphenolsCoumarins and FuranocoumarinsNot AvailableZXUKAZPCOMPMHC-CXLQOVKTNA-N4-{[(2E)-6-{[(6Z)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one708.8042.97e-03 g/l6.98-5.38InChI=1/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 Not AvailablePHUB000261290.079038171C15H14O6PolyphenolsFlavonoidsFlavanols(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol; 3,5,7,3',4'-Pentahydroxyflavane; catechuic acid; CianidanolPFTAWBLQPZVEMU-UYWMCZCJNA-N154-23-4(+)-catechol290.2716.45e-01 g/l1.02-2.65InChI=1/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+/s2O[[email protected]]1CC2=C(O)C=C(O)C=C2O[[email protected]@H]1C1=CC(O)=C(O)C=C1-3.28971933224285669.004573813837975Apple / Apple cider / Apple juice / Apricot / Banana / Black tea / Blackberry / Broad bean / Chocolate / Cocoa / 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 acidShow Entry
(-)-Epicatechin   Not AvailablePHUB000262290.079038171C15H14O6PolyphenolsFlavonoidsFlavanols3,5,7,3',4'-Pentahydroxyflavane; EpicatecholPFTAWBLQPZVEMU-UKRRQHHQSA-N490-46-0290.2716.45e-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[[email protected]@H]1CC2=C(O[[email protected]@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2OAlmond / Apple / Apple cider / Apple juice / Apricot / Black tea / Blackberry / Broad bean / Chocolate / 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-Methyl-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-valerolactoneShow Entry
(-)-Epicatechin 3-O-gallate Not AvailablePHUB000263442.08999678C22H18O10PolyphenolsFlavonoidsFlavanolsLSHVYAFMTMFKBA-TZIWHRDSSA-Nepicatechin gallate442.3764.43e-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[[email protected]@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[[email protected]](OC2=C1)C1=CC(O)=C(O)C=C1-4.9235543870758698.0322798202448Black tea / Green tea(Epi)catechin 3-O-gallate O-sulfate / O-Methyl(epi)catechin-3-O-gallate O-sulfateShow Entry
(-)-Epigallocatechin Not AvailablePHUB000264306.073952791C15H14O7PolyphenolsFlavonoidsFlavanolsXMOCLSLCDHWDHP-KEKZHRQWSA-N(3R)-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?/m1/s1O[[email protected]@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1-3.2949984309607418.728532640650023Almond / 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-valerolactoneShow Entry
(-)-Epigallocatechin 3-O-gallate Not AvailablePHUB000265458.0849114C22H18O11PolyphenolsFlavonoidsFlavanolsEGCGWMBWREPUVVBILR-PUUMMNGONA-N(-)-epigallocatechin gallate458.3757.28e-02 g/l2.38-3.80InChI=1/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-/s2OC1=CC(O)=C2C[[email protected]@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[[email protected]](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-valerolactoneShow Entry
(+)-catechin-3-O-gallate Not AvailablePHUB000266442.08999678C22H18O10PolyphenolsFlavonoidsFlavanolsLSHVYAFMTMFKBA-LMPOMZQGNA-Ncatechin 3-O-gallate442.3764.43e-02 g/l2.55-4.00InChI=1/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+/s2OC1=CC(O)=C2C[[email protected]](OC(=O)C3=CC(O)=C(O)C(O)=C3)[[email protected]](OC2=C1)C1=CC(O)=C(O)C=C1-4.9235543870758698.0322798202448Black tea / Green teaShow Entry
(+)-Catechin 3-O-glucose Not AvailablePHUB000267452.131861593C21H24O11PolyphenolsFlavonoidsFlavanolsYOVYWMDLYSJYPO-UHFFFAOYNA-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=1/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 Not AvailablePHUB000268306.073952791C15H14O7PolyphenolsFlavonoidsFlavanolsXMOCLSLCDHWDHP-OPNJQGHXNA-Ngallocatechol306.278.71e-01 g/l0.71-2.55InChI=1/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+/s2O[[email protected]]1CC2=C(O)C=C(O)C=C2O[[email protected]@H]1C1=CC(O)=C(O)C(O)=C1-3.2949984309607418.728532640650023Black tea / Green teaShow Entry
(+)-Gallocatechin 3-O-gallate Not AvailablePHUB000269458.0849114C22H18O11PolyphenolsFlavonoidsFlavanolsWMBWREPUVVBILR-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[[email protected]@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 teaShow Entry
Afzelechin Not AvailablePHUB000270274.084123551C15H14O5PolyphenolsFlavonoidsFlavanols3,5,7,4'-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[[email protected]]1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1-3.2843440587393649.14976039466817KiwiShow Entry
Cinnamtannin B1 Not AvailablePHUB000271864.190164319C45H36O18PolyphenolsFlavonoidsFlavanolsBYSRPHRKESMCPO-LYUZXYPXNA-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=1/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+/s2[H][[email protected]@]12[[email protected]@H](O)[[email protected]@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C([[email protected]@H]([[email protected]@H](O)[[email protected]](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[[email protected]@H]([[email protected]](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 AvailablePHUB000272864.190164319C45H36O18PolyphenolsFlavonoidsFlavanolsBYSRPHRKESMCPO-WYTONMKZNA-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=1/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-/s2[H][[email protected]@]12[[email protected]@H](O)[[email protected]@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C([[email protected]@H]([[email protected]@H](O)[[email protected]](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[[email protected]@H]([[email protected]@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 AvailablePHUB0002731154.26920249C60H50O24PolyphenolsFlavonoidsFlavanolsEC-(4b,8)-EC-(4b,8)-EC-(4b,8)-EC; Tetramer DQFLMUASKTWGRQE-AEGPMQOXNA-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=1/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-/s2O[[email protected]@H]1CC2=C(O)C=C(O)C([[email protected]@H]3[[email protected]@H](O)[[email protected]](OC4=C([[email protected]@H]5[[email protected]@H](O)[[email protected]](OC6=C([[email protected]@H]7[[email protected]@H](O)[[email protected]](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[[email protected]@H]1C1=CC=C(O)C(O)=C1-5.2146223756239878.610721987894308CocoaShow Entry
Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester Not AvailablePHUB000274746.148299506C37H30O17PolyphenolsFlavonoidsFlavanolsLQQNPVZIFKLQPE-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[[email protected]]1[[email protected]](OC2=C([[email protected]@H]1C1=C(O)C=C(O)C3=C1O[[email protected]@H]([[email protected]@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 AvailablePHUB000275576.126776213C30H24O12PolyphenolsFlavonoidsFlavanolsEpicatechin-(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[[email protected]@H]1CC2=C(O[[email protected]@H]1C1=CC=C(O)C(O)=C1)C1=C(O[[email protected]@]3(OC4=C([[email protected]]1[[email protected]]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 AvailablePHUB000276578.142426277C30H26O12PolyphenolsFlavonoidsFlavanolsEpicatechin-(4b,8)-catechinXFZJEEAOWLFHDH-UKWJTHFESA-Nprocyanidin B1578.5261.38e-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[[email protected]]1CC2=C(O)C=C(O)C([[email protected]@H]3[[email protected]@H](O)[[email protected]](OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[[email protected]@H]1C1=CC=C(O)C(O)=C1-5.1765603707609148.693248815093794Apple / Apple cider / Apple juice / Black tea / Cocoa / StrawberryShow Entry
Procyanidin dimer B2 Not AvailablePHUB000277578.142426277C30H26O12PolyphenolsFlavonoidsFlavanolsEpicatechin-(4b,8)-epicatechinXFZJEEAOWLFHDH-NFJBMHMQSA-N(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][[email protected]]1([[email protected]@H](O)[[email protected]](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[[email protected]@H]([[email protected]](O)C2)C1=CC(O)=C(O)C=C1-5.1765603707609148.693248815093794Apple / Apple cider / Apple juice / Apricot / Black tea / Blackberry / Cocoa / 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 acidShow Entry
Procyanidin dimer B3 Not AvailablePHUB000278578.142426277C30H26O12PolyphenolsFlavonoidsFlavanolsCatechin-(4a,8)-catechinXFZJEEAOWLFHDH-AVFWISQGSA-N(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][[email protected]@]1([[email protected]](O)[[email protected]](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[[email protected]@H]([[email protected]@H](O)C2)C1=CC(O)=C(O)C=C1-5.1765603707609148.693248815093794StrawberryShow Entry
Procyanidin dimer B4 Not AvailablePHUB000279578.142426277C30H26O12PolyphenolsFlavonoidsFlavanolsCatechin-(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][[email protected]@]1([[email protected]](O)[[email protected]](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[[email protected]@H]([[email protected]](O)C2)C1=CC(O)=C(O)C=C1-5.1765603707609148.693248815093794Black tea / Green teaShow Entry
Procyanidin dimer B5 Not AvailablePHUB000280578.142426277C30H26O12PolyphenolsFlavonoidsFlavanolsEpicaetchin-(4b,6)-epicatechinGMISZFQPFDAPGI-CHOHJSMINA-Nprocyanidin B5578.5261.31e-01 g/l2.31-3.65InChI=1/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-/s2O[[email protected]@H]1CC2=C(O[[email protected]@H]1C1=CC=C(O)C(O)=C1)C=C(O)C([[email protected]@H]1[[email protected]@H](O)[[email protected]](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O-5.1767454979151878.696085363131802Apple(Epi)catechinShow Entry
Procyanidin dimer B7 Not AvailablePHUB000281578.142426277C30H26O12PolyphenolsFlavonoidsFlavanolsEpicatechin-(4,6)-catechinOHIUVDQGXUITJQ-RRZQRCDDSA-N578.5261.40e-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[[email protected]](OC2=CC(O)=CC(O)=C2[[email protected]@H]1C1=C(O)C2=C(C=C1O)[[email protected]](O)[[email protected]](OC2)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1Apple / Green teaShow Entry
Procyanidin trimer C1 Not AvailablePHUB000282866.205814384C45H38O18PolyphenolsFlavonoidsFlavanolsEpicatechin-(4b,8)-epicatechin-(4b,8)-epicatechinMOJZMWJRUKIQGL-XILRTYJMSA-Nprocyanidin C1866.7812.47e-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][[email protected]]1([[email protected]@H](O)[[email protected]](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C2O[[email protected]@H]([[email protected]](O)[[email protected]@]([H])(C3=C(O)C=C(O)C4=C3O[[email protected]@H]([[email protected]](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 / Green teaShow Entry
Procyanidin trimer C2 Not AvailablePHUB000283866.205814384C45H38O18PolyphenolsFlavonoidsFlavanolsCatechin-(4,8)-catechin-(4,8)-catechinMOJZMWJRUKIQGL-WNCKYJNFSA-Nprocyanidin C2866.7812.47e-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[[email protected]]1CC2=C(O)C=C(O)C([[email protected]]3[[email protected]](O)[[email protected]](OC4=C([[email protected]]5[[email protected]](O)[[email protected]](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[[email protected]@H]1C1=CC(O)=C(O)C=C1-5.1954373559967228.64013483499428Show Entry
Prodelphinidin dimer B3 Not AvailablePHUB000284594.137340897C30H26O13PolyphenolsFlavonoidsFlavanolsDimer GC-C; Gallocatechin-(4,8)-catechinZYDDITZPGFXQSD-BPWZFFQGNA-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=1/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+/s2O[[email protected]]1CC2=C(O[[email protected]@H]1C1=CC(O)=C(O)C=C1)C([[email protected]]1[[email protected]](O)[[email protected]](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O-5.1765603765703848.56418332061728Black teaShow Entry
Theaflavin Not AvailablePHUB000285564.126776213C29H24O12PolyphenolsFlavonoidsFlavanolsIPMYMEWFZKHGAX-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]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[[email protected]]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 AvailablePHUB000286868.14869343C43H32O20PolyphenolsFlavonoidsFlavanolsZEASWHWETFMWCV-YGVLWAIQNA-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-oxobenzo[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=1/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?/s2OC1=CC2=C(C[[email protected]](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[[email protected]]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1-3.56802813830809437.505413791253961Black teaShow Entry
Theaflavin 3'-O-gallate Not AvailablePHUB000287716.137734822C36H28O16PolyphenolsFlavonoidsFlavanolsGPLOTACQBREROW-YJERMJIQNA-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]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=1/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?/s2O[[email protected]@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=C(C[[email protected]@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 AvailablePHUB000288716.137734822C36H28O16PolyphenolsFlavonoidsFlavanolsKMJPKUVSXFVQGZ-AAAVWHKFSA-N(3R)-5,7-dihydroxy-2-{1,2,8-trihydroxy-9-oxo-4-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-6-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[[email protected]]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[[email protected]]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 AvailablePHUB000289914.154172735C44H34O22PolyphenolsFlavonoidsFlavanolsYUULFXAQUWEYNP-GXAWFILRSA-Ntheasinensin A914.7341.46e-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[[email protected]@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[[email protected]](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[[email protected]]2OC3=C(C[[email protected]]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 AvailablePHUB000290154.026608673C7H6O4PolyphenolsPhenolic acidsHydroxybenzoic acidso-Pyrocatechuic acidGLDQAMYCGOIJDV-UHFFFAOYSA-N2,3-dihydroxy-benzoic 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 AvailablePHUB000291154.026608673C7H6O4PolyphenolsPhenolic acidsHydroxybenzoic acidsUIAFKZKHHVMJGS-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 AvailablePHUB000292154.026608673C7H6O4PolyphenolsPhenolic acidsHydroxybenzoic acidsAKEUNCKRJATALU-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 acidPHUB000293154.026608673C7H6O4(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3,5-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 acidPHUB000294138.031694053C7H6O3(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 acidShow Entry
p-Hydroxybenzoic acid   4-Hydroxybenzoic acidPHUB000295138.031694053C7H6O3(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-Hydroxybenzene carboxylic acid; 4-Hydroxybenzoic acid; p-Hydroxybenzoic acidFJKROLUGYXJWQN-UHFFFAOYSA-N99-96-7P-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 AvailablePHUB000296300.084517475C13H16O8PolyphenolsPhenolic acidsHydroxybenzoic acidsp-hydroxybenzoic acid-O-glucosideXSSDYIMYZONMBL-UHFFFAOYNA-N4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid300.2631.52e+01 g/l-0.99-1.30InChI=1/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 AvailablePHUB000297122.036779433C7H6O2PolyphenolsPhenolic acidsHydroxybenzoic 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 AvailablePHUB000298302.006267153C14H6O8PolyphenolsPhenolic acidsHydroxybenzoic acidsBenzoaric acid; Gallic acid dimer; LagistaseAFSDNFLWKVMVRB-UHFFFAOYSA-N6,7,13,14-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 / Common walnut / Cranberry / European chestnut / Grapes / Peach / Pecan nut / Pomegranate / Pomegranate juice / Red raspberry / StrawberryUrolithin A / Urolithin A-3-glucuronide / Urolithin A-8-O-glucuronide / Urolithin B / Urolithin B-3-glucuronide / Urolithin C / Urolithin C-3-glucuronide / Urolithin DShow Entry
Ellagic acid acetyl-arabinoside Not AvailablePHUB000299476.059090575C21H16O13PolyphenolsPhenolic acidsHydroxybenzoic acids4-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[[email protected]]1CO[[email protected]@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[[email protected]](O)[[email protected]@H]1O-3.6233528378748345.8294418680461995Show Entry
Ellagic acid acetyl-xyloside Not AvailablePHUB000300476.059090575C21H16O13PolyphenolsPhenolic acidsHydroxybenzoic acids4-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][[email protected]]1(CO[[email protected]@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[[email protected]]([H])(O)[[email protected]@]1([H])O)OC(C)=O-3.6233528378748345.8294418680461995Show Entry
Ellagic acid arabinoside Not AvailablePHUB000301434.048525891C19H14O12PolyphenolsPhenolic acidsHydroxybenzoic acids4-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[[email protected]]1CO[[email protected]@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[[email protected]](O)[[email protected]@H]1O-3.5265985239784375.829441859641029Show Entry
Ellagic acid glucoside Not AvailablePHUB000302464.059090575C20H16O13PolyphenolsPhenolic acidsHydroxybenzoic acidsDOPSJTNYZLQUNU-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[[email protected]]1O[[email protected]@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[[email protected]](O)[[email protected]@H](O)[[email protected]]1O-2.98109235495022865.829438486013739Pomegranate juice / StrawberryShow Entry
Gallic acid 3,4,5-trihydroxybenzoic acidPHUB000303170.021523293C7H6O5(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3,4,5-Trihydroxybenzoic acidLNTHITQWFMADLM-UHFFFAOYSA-N149-91-7galop170.124.94e+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 juiceShow Entry
Digallic acid Not AvailablePHUB000304322.032481902C14H10O9PolyphenolsPhenolic acidsHydroxybenzoic acidsGallic acid 3-O-gallateCOVFEVWNJUOYRL-UHFFFAOYSA-Ndigallic 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 AvailablePHUB000305332.074346715C13H16O10PolyphenolsPhenolic acidsHydroxybenzoic acidsYPSNWSNUXIIKHO-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][[email protected]]1(CO)O[[email protected]@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[[email protected]]([H])(O)[[email protected]@]([H])(O)[[email protected]]1([H])O-2.98109236620092683.8844141432859303Show Entry
Gallic acid ethyl ester Not AvailablePHUB000306198.052823422C9H10O5PolyphenolsPhenolic acidsHydroxybenzoic acidsEthyl gallateVFPFQHQNJCMNBZ-UHFFFAOYSA-Nethyl gallate198.1743.42e+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 AvailablePHUB000307332.074346715C13H16O10PolyphenolsPhenolic acidsHydroxybenzoic acidsKGHSLXLLBHRMML-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[[email protected]]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-3.7120183349545938.082612240623572Pomegranate juiceShow Entry
Gentisic acid   2,5-dihydroxybenzoic acidPHUB000308154.026608673C7H6O4(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 AvailablePHUB000309124.052429498C7H8O2PolyphenolsPhenolic acidsHydroxybenzoic acids2-Methoxyphenol; MethylcatecholLHGVFZTZFXWLCP-UHFFFAOYSA-Nguaiacol124.1396.74e+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 PHUB000310154.026608673C7H6O4(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 / Cocoa / Olive, black / Olive, green / OnionShow Entry
Protocatechuic acid 4-O-glucoside Not AvailablePHUB000311316.079432095C13H16O9PolyphenolsPhenolic acidsHydroxybenzoic acidsHFFREILXLCWCQH-UHFFFAOYNA-N3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid316.2621.67e+01 g/l-0.94-1.28InChI=1/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 AvailablePHUB000312138.031694053C7H6O3PolyphenolsPhenolic acidsHydroxybenzoic acids2-Hydroxybenzoic acid; o-Hydroxybenzoic acidYGSDEFSMJLZEOE-UHFFFAOYSA-Nsalicyclic 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   3,5-dimethoxy-4-hydroxybenzoic acidPHUB000313198.052823422C9H10O5(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-Hydroxy-3,5-dimethoxybenzoic acidJMSVCTWVEWCHDZ-UHFFFAOYSA-N530-57-4syringic 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 / Olive, black / Olive, greenShow Entry
Theogallin Not AvailablePHUB000314344.074346715C14H16O10PolyphenolsPhenolic acidsHydroxybenzoic acids3-Galloylquinic acid; 5-O-Galloylquinic acidLDPLFHGGZNSKDS-FTBFGRRBSA-Ntheogallin344.2721.28e+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[[email protected]@H]1C[[email protected]](O)(C[[email protected]@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[[email protected]@H]1O)C(O)=O-3.2318241737836322.7240170878840297Black tea / Green teaShow Entry
Valoneic acid dilactone Not AvailablePHUB000315470.012140382C21H10O13PolyphenolsPhenolic acidsHydroxybenzoic acidsBPAOAXAAABIQKR-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 acidPHUB000316168.042258738C8H8O4(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids3-Methoxy-4-hydroxybenzoic acid; 4-Hydroxy-3-methoxybenzoic acid; p-Vanillic acidWKOLLVMJNQIZCI-UHFFFAOYSA-N499-76-3vanillic 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 / Olive, black / Olive, green / Strawberry / Vanilla / White wineShow Entry
Viniferin (delta-) Not AvailablePHUB000317454.141638428C28H22O6PolyphenolsStilbenesNot AvailableMaximol A; trans-Gamma-viniferinLILPTCHQLRKZNG-LPGNHZEISA-N(2S,3S)-trans-delta-viniferin454.4782.10e-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][[email protected]@]1(OC2=C(C=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)[[email protected]]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 sulphateShow Entry
Viniferin (Epsilon-) Not AvailablePHUB000318454.141638428C28H22O6PolyphenolsStilbenesNot AvailableEpsilon-viniferin; Viniferin (Epsilon-)FQWLMRXWKZGLFI-YVYUXZJTSA-Nε-viniferin454.4782.39e-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[[email protected]]([[email protected]@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 AvailablePHUB000319454.141638428C28H22O6PolyphenolsStilbenesNot 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][[email protected]]12[[email protected]@H](C3=C(O)C=C(O)C=C3[[email protected]@]1([H])[[email protected]@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 AvailablePHUB000320244.073558866C14H12O4PolyphenolsStilbenesNot Available3,4,3',5'-Tetrahydroxystilbene; AstringininCDRPUGZCRXZLFL-OWOJBTEDSA-Npiceatannol244.2469.70e-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(O)=C(O)C=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 / 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 AvailablePHUB000321406.126382288C20H22O9PolyphenolsStilbenesNot AvailableAstringin; Astringinin 3-O-glucosidePERPNFLGJXUDDW-WMHONMIKNA-Nastringin406.3877.35e-01 g/l0.44-2.74InChI=1/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-/s2OC[[email protected]]1O[[email protected]@H](OC2=CC(\C=C\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.9810923437305658.492505059442484Red wine / White wineShow Entry
Pinosylvin Not AvailablePHUB000322212.083729626C14H12O2PolyphenolsStilbenesNot Available3,5-Dihydroxystilbene; Stilbene-3,5-diolYCVPRTHEGLPYPB-VOTSOKGWSA-Npinosylvin212.2484.81e-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 AvailablePHUB000323256.109944375C16H16O3PolyphenolsStilbenesNot Available3,5-Dimethyl-resveratrolVLEUZFDZJKSGMX-ONEGZZNKSA-Npterostilbene256.3011.10e-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 AvailablePHUB000324228.078644246C14H12O3PolyphenolsStilbenesNot Available(E)-resveratrol; 3,5,4'-TrihydroxystilbeneLUKBXSAWLPMMSZ-OWOJBTEDSA-Nresveratrol228.2476.88e-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-sulphate / Resveratrol-glucoside-phosphate-glycerol / Piceid (trans-) / Piceid-glucuronide / Piceid-sulfate / resveratrol-glucoside-phosphate / Lunularine / 3,4'-dihydroxy-trans-stilbene / Resveratrol (cis-) / cis-Resveratrol-3-sulfate / cis-Resveratrol-4'-sulfate / cis-Resveratrol-3-O-glucuronide / cis-Resveratrol-4'-O-glucuronide / Resveratroloside / Piceatannol / Dihydro-resveratrol-trisulfate / trans-resveratrol-4'-O-β-sulfate / Resveratrol disulfate / Resveratrol ribosyl sulfate / resveratrol glucuronide / resveratrol sulfate / Dihydro-resveratrol-3-O-glucuronide / Dihydro-resveratrol-glucuronide / Dihydro-resveratrol-3,5-diglucuronide / Dihydro-resveratrol sulfate / Dihydro-resveratrol-sulfoglucuronide / Dihydro-resveratrol / Dihydro-resveratrol-disulfateShow Entry
Piceid (trans-)   Not AvailablePHUB000325390.131467668C20H22O8PolyphenolsStilbenesNot AvailablePolydatin; Resveratrol 3-O-glucosideHSTZMXCBWJGKHG-WMHONMIKNA-Npiceid390.3887.66e-01 g/l0.65-2.71InChI=1/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-/s2OC[[email protected]]1O[[email protected]@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@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-)Show Entry
Resveratrol 5-O-glucoside Not AvailablePHUB000326390.131467668C20H22O8PolyphenolsStilbenesNot AvailableHSTZMXCBWJGKHG-WMHONMIKNA-Npiceid390.3887.66e-01 g/l0.65-2.71InChI=1/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-/s2OC[[email protected]]1O[[email protected]@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.9810923437305658.602215116349766Lentil coatShow Entry
Rhapontigenin   Not AvailablePHUB000327258.089208931C15H14O4PolyphenolsStilbenesNot Available3,3′,5′-Trihydroxy-4-methoxystilbene; RHAPHMHDRYYFAYWEG-NSCUHMNNSA-Nrhapontigenin258.2734.82e-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+[H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C1=CC(O)=C(OC)C=C1-4.8888438674984968.575874343536256Garden rhubarbrhapontigenin glucuronideShow Entry
Isorhapontigenin   Not AvailablePHUB000328258.089208931C15H14O4PolyphenolsStilbenesNot Available4,3′,5′-Trihydroxy-3-methoxystilbene; ISORANNNBEZJTNCXHY-NSCUHMNNSA-Nisorhapontigenin258.2734.66e-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 wineShow Entry
Viniferin 3',5'-diglucoside (Epsilon-) Not AvailablePHUB000329778.247285272C40H42O16PolyphenolsStilbenesNot AvailableRPVPDEHWWUFGBW-DAFODLJHNA-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=1/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 AvailablePHUB000330616.19446185C34H32O11PolyphenolsStilbenesNot 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][[email protected]]12[[email protected]@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[[email protected]@]1([H])[[email protected]@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 AvailablePHUB000331778.247285272C40H42O16PolyphenolsStilbenesNot 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][[email protected]]12[[email protected]@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[[email protected]@]1([H])[[email protected]@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 AvailablePHUB000332388.115817604C20H20O8PolyphenolsStilbenesNot AvailableOLRKGPYAYTYJGF-UHFFFAOYNA-N2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol388.3721.15e+00 g/l0.70-2.53InChI=1/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 AvailablePHUB000333244.073558866C14H12O4PolyphenolsStilbenesNot Available2,3',4,5'-Tetrahydroxy-trans-stilbenePDHAOJSHSJQANO-OWOJBTEDSA-Noxyresveratrol244.2461.02e-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 AvailablePHUB000334390.131467668C20H22O8PolyphenolsStilbenesNot 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[[email protected]@H]2OC(CO)[[email protected]@H](O)[[email protected]](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-)Show Entry
Resveratrol (cis-)   Not AvailablePHUB000335228.078644246C14H12O3PolyphenolsStilbenesNot Available(Z)-resveratrol; cis-3,4',5-trihydroxystilbeneLUKBXSAWLPMMSZ-UPHRSURJSA-Ncis-resveratrol228.2476.88e-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-)Show Entry
Oxyresveratrol (cis-) Not AvailablePHUB000336244.073558866C14H12O4PolyphenolsStilbenesNot 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 AvailablePHUB000337244.073558866C14H12O4PolyphenolsStilbenesNot 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 AvailablePHUB000338454.141638428C28H22O6PolyphenolsStilbenesNot Available(-)-epsilon-Viniferin; Iso-[epsilon]-viniferinFQWLMRXWKZGLFI-HQAJZZHBSA-N(Z)-ε-viniferin454.4782.39e-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[[email protected]]([[email protected]@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 AvailablePHUB000339390.131467668C20H22O8PolyphenolsStilbenesNot 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[[email protected]]1O[[email protected]@H](OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)[[email protected]@H](O)C1O-2.9810923436865068.657231291203523Show Entry
Viniferin-alpha Not AvailablePHUB000340678.188982546C42H30O9PolyphenolsStilbenesNot AvailableKUTVNHOAKHJJFL-YVHWEYFBNA-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=1/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-/s2[H][[email protected]]12[[email protected]@H](OC3=C1C(=CC(O)=C3)[[email protected]]1([H])[[email protected]](OC3=C1C(=CC(O)=C3)[[email protected]@]1([H])[[email protected]@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 AvailablePHUB000341454.141638428C28H22O6PolyphenolsStilbenesNot AvailableBIQMSWPBPAKGSE-CRKRYDJYNA-N(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol454.4783.36e-03 g/l4.08-5.13InChI=1/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+/s2OC1=CC=C(\C=C2\[[email protected]]([[email protected]@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 AvailablePHUB000342680.20463261C42H32O9PolyphenolsStilbenesNot 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[[email protected]@H]([[email protected]](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 AvailablePHUB000343584.422945663C40H56O3TerpenoidsCarotenoidsNot AvailableOFNSUWBAQRCHAV-YROYAVGENA-N640-03-9antheraxanthin584.8856.58e-04 g/l8.37-5.95InChI=1/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+/s2C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[[email protected]@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[[email protected]@]12O[[email protected]]1(C)C[[email protected]@H](O)CC2(C)C-1.08950657990102115.139684034106129Bell pepper (Capsicum annuum, mild varieties) / PaprikaShow Entry
Astaxanthin Not AvailablePHUB000344596.386560154C40H52O4TerpenoidsCarotenoidsNot AvailableMQZIGYBFDRPAKN-IDLFNPRFNA-N472-61-7astaxanthin596.8526.67e-04 g/l7.40-5.95InChI=1/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-/s2C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[[email protected]@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[[email protected]@H](O)CC1(C)C-3.510568819413165513.071697897767281Crustaceans / Pink salmonShow Entry
Canthaxanthin Not AvailablePHUB000345564.396730914C40H52O2TerpenoidsCarotenoidsNot AvailableFDSDTBUPSURDBL-DKLMTRRASA-N514-78-3canthaxanthin564.8544.61e-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 AvailablePHUB000346584.422945663C40H56O3TerpenoidsCarotenoidsNot AvailableVYIRVAXUEZSDNC-RDJLEWNRSA-N465-42-9capsanthin584.8856.77e-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)[[email protected]]1(C)C[[email protected]@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[[email protected]@H](O)CC1(C)C-1.08971870518776515.207250975510318Bell pepper (Capsicum annuum, mild varieties) / PaprikaShow Entry
Capsorubin Not AvailablePHUB000347600.417860283C40H56O4TerpenoidsCarotenoidsNot AvailableGVOIABOMXKDDGU-YUURSNASSA-N470-38-2capsorubin600.8847.28e-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)[[email protected]]1(C)C[[email protected]@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[[email protected]]1(C)C[[email protected]@H](O)CC1(C)C-2.70814842331178714.906220979846339Bell pepper (Capsicum annuum, mild varieties) / PaprikaShow Entry
Carotene 5,6-epoxide (beta-) Not AvailablePHUB000348552.433116423C40H56OTerpenoidsCarotenoidsNot Available5,6-Epoxy-beta-caroteneRVCRIPILOFSMFG-KPAHKPAYNA-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=1/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 Not AvailablePHUB000349536.438201803C40H56TerpenoidsCarotenoidsNot AvailableCarotene ((6'R)-beta,epsilon-)ANVAOWXLWRTKGA-JLTXGRSLNA-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=1/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)CBanana / Bell pepper (Capsicum annuum, mild varieties) / Broccoli / Carrot / Common pea / TomatoShow Entry
Carotene-beta Not AvailablePHUB000350536.438201803C40H56TerpenoidsCarotenoidsNot 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 / 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 AvailablePHUB000351536.438201803C40H56TerpenoidsCarotenoidsNot AvailableHRQKOYFGHJYEFS-BXOLYSJBSA-N472-93-5gamma-carotene536.8883.77e-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 AvailablePHUB000352540.469501932C40H60TerpenoidsCarotenoidsNot AvailableBIWLELKAFXRPDE-WTXAYMOSSA-N72746-33-9zeta-carotene540.923.37e-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 AvailablePHUB000353328.167459253C20H24O4TerpenoidsCarotenoidsNot AvailablePANKHBYNKQNAHN-MQQNZMFNSA-N27876-94-4crocetin328.4085.58e-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 AvailablePHUB000354976.378752941C44H64O24TerpenoidsCarotenoidsNot AvailableCrocetin digentiobioside; Crocin-alphaSEBIKDIMAPSUBY-NWKKWIHTNA-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=1/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+/s2C\C(\C=C\C=C(/C)C(=O)O[[email protected]@H]1O[[email protected]](CO[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[[email protected]@H]1O[[email protected]](CO[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-3.678613072130494411.668685014311508SaffronShow Entry
Cryptoxanthin-alpha Not AvailablePHUB000355552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableORAKUVXRZWMARG-MQFXLHLCNA-Nα-cryptoxanthin552.8875.14e-04 g/l9.10-6.03InChI=1/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-/s2C\C(\C=C\C=C(/C)\C=C\[[email protected]]1C(C)=C[[email protected]](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 AvailablePHUB000356552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableCaricaxanthin; Cryptoxanthin; CryptoxantholDMASLKHVQRHNES-XTASNMHZNA-Ncryptoxanthin552.8875.03e-04 g/l9.08-6.04InChI=1/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-/s2C\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[[email protected]@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 AvailablePHUB000357550.417466359C40H54OTerpenoidsCarotenoidsNot AvailableQXNWZXMBUKUYMD-QQGJMDNJSA-Nechinenone550.8714.61e-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 AvailablePHUB000358584.422945663C40H56O3TerpenoidsCarotenoidsNot AvailableJRHJXXLCNATYLS-NGZWBNMCSA-Nflavoxanthin584.8857.82e-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\[[email protected]]1C(C)=C[[email protected]](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)[[email protected]@H]1O[[email protected]]2(C)C[[email protected]@H](O)CC(C)(C)C2=C1-1.390995390904428615.128958926789299Elderberry / European plumShow Entry
Fucoxanthin Not AvailablePHUB000359658.423339588C42H58O6TerpenoidsCarotenoidsNot AvailableSJWWTRQNNRNTPU-XJUZQKKNSA-Nfucoxanthin658.925.75e-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(=[[email protected]@]=C1C(C)(C)C[[email protected]@H](C[[email protected]@]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[[email protected]@]12O[[email protected]]1(C)C[[email protected]@H](O)CC2(C)C-2.73717575606949114.037805745956275AlgaeShow Entry
Lactucaxanthin Not AvailablePHUB000360568.428031043C40H56O2TerpenoidsCarotenoidsNot AvailableBIPAHAFBQLWRMC-WXECVRDKNA-Nlactucaxanthin568.8868.14e-04 g/l8.31-5.84InChI=1/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-/s2C\C(\C=C\C=C(/C)\C=C\[[email protected]]1C(C)=C[[email protected]](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[[email protected]]1C(C)=C[[email protected]](O)CC1(C)C-1.090535082874077418.21727233987641LettuceShow Entry
Lutein Not AvailablePHUB000361568.428031043C40H56O2TerpenoidsCarotenoidsNot AvailableKBPHJBAIARWVSC-RTIVXWJOSA-N(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\[[email protected]]1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[[email protected]@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 AvailablePHUB000362584.422945663C40H56O3TerpenoidsCarotenoidsNot AvailableTaraxanthinDYUUPIKEWLHQGQ-KNIRGMIANA-Ntaraxanthin584.8858.24e-04 g/l8.39-5.85InChI=1/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-/s2C\C(\C=C\C=C(/C)\C=C\[[email protected]]1C(C)=C[[email protected]](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[[email protected]@]12O[[email protected]]1(C)C[[email protected]@H](O)CC2(C)C-1.391007741482224615.139684034106129GrapeShow Entry
Lycopene Not AvailablePHUB000363536.438201803C40H56TerpenoidsCarotenoidsNot 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 / WatermelonShow Entry
Lycoxanthin Not AvailablePHUB000364552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableIFTRFNLCKUZSNG-ZZAFTVETSA-Npsi,psi-caroten-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 AvailablePHUB000365552.433116423C40H56OTerpenoidsCarotenoidsNot Availablecarotene 5,8-epoxide (beta-)GFPJSSAOISEBQL-FZKBJVJCNA-Nmutatochrome552.8873.22e-04 g/l9.72-6.24InChI=1/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 AvailablePHUB000366600.417860283C40H56O4TerpenoidsCarotenoidsNot AvailablePGYAYSRVSAJXTE-CLONMANBSA-Nneoxanthin600.8848.77e-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[[email protected]]([H])(O)C[[email protected]@]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])[[email protected]@]12O[[email protected]]1(C)C[[email protected]@]([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 AvailablePHUB0003671044.887362215C72H116O4TerpenoidsCarotenoidsNot AvailableXACHQDDXHDTRLX-QPGPVSIENA-Nphysalien1045.7166.15e-05 g/l11.01-7.23InChI=1/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-/s2CCCCCCCCCCCCCCCC(=O)O[[email protected]@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[[email protected]](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1-6.741231015513359GroundcherryShow Entry
Rubixanthin Not AvailablePHUB000368552.433116423C40H56OTerpenoidsCarotenoidsNot Availablecarotene (3-hydroxy-gamma-)ABTRFGSPYXCGMR-KZLGKGLPNA-Nrubixanthin552.8875.23e-04 g/l8.92-6.02InChI=1/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-/s2CC(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[[email protected]@H](O)CC1(C)C-1.08978485686070518.907213404525137Mandarin orange (Clementine, Tangerine)Show Entry
Violaxanthin Not AvailablePHUB000369600.417860283C40H56O4TerpenoidsCarotenoidsNot AvailableZeaxanthin diepoxideSZCBXWMUOPQSOX-QBPHOBMCNA-Nviolaxanthin600.8845.68e-04 g/l8.33-6.02InChI=1/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-/s2C\C(\C=C\C=C(/C)\C=C\[[email protected]@]12O[[email protected]]1(C)C[[email protected]@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[[email protected]@]12O[[email protected]]1(C)C[[email protected]@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 AvailablePHUB000370568.428031043C40H56O2TerpenoidsCarotenoidsNot AvailableJKQXZKUSFCKOGQ-PWPFSTEPSA-N(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[[email protected]@H](O)CC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[[email protected]@H](O)CC1(C)C-0.788754861196723718.907213404525137Algae / Apricot / Bell pepper (Capsicum annuum, mild varieties) / Carrot / Celeriac / Corn / Kale / Lettuce / SpinachShow Entry
6-Geranylnaringenin Not AvailablePHUB000371408.193674002C25H28O5PolyphenolsFlavonoidsFlavanones5,7,4'-Trihydroxy-6-geranylflavanone; Bonannione A; MimuloneXYIQIBWIEGCVQY-FRKPEAEDSA-Nbonannione A408.4943.39e-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-4.9505865077092277.674424725599705Show Entry
6-Prenylnaringenin   Not AvailablePHUB000372340.131073744C20H20O5PolyphenolsFlavonoidsMiscellaneous flavonoids5,7,4'-Trihydroxy-6-prenylflavanoneYHWNASRGLKJRJJ-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-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=C1-4.9505865068213827.674426236151494Show Entry
8-Prenylnaringenin   Not AvailablePHUB000373340.131073744C20H20O5PolyphenolsFlavonoidsMiscellaneous flavonoids5,7,4'-Trihydroxy-8-prenylflavanone; IsobavachinLPEPZZAVFJPLNZ-SFHVURJKSA-Nsophoraflavanone B340.3751.55e-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[[email protected]@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1-4.9607171161132417.690620154617847Show Entry
6,8-Diprenylnaringenin Not AvailablePHUB000374408.193674002C25H28O5PolyphenolsFlavonoidsFlavanonesLonchocarpol A; SenegalenseinHCNLDGTUMBOHKT-UHFFFAOYSA-N5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-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 AvailablePHUB000375328.094688235C18H16O6PolyphenolsFlavonoidsFlavanonesIHPVFYLOGNNZLA-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[[email protected]@H]1CC(=O)C2=C(OC)C3=C(OCO3)C=C2O1-4.27682026595119115.009771231210175Show Entry
Didymin Not AvailablePHUB000376594.194855775C28H34O14PolyphenolsFlavonoidsFlavanonesIsosakuranetin 7-rutinosideRMCRQBAILCLJGU-SMCKTMTRSA-Ndidymin594.5662.01e+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[[email protected]@H]3O[[email protected]](CO[[email protected]@H]4O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]4O)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)C=C2O1-3.6121823516836618.638830526896756Orange juiceShow Entry
Eriocitrin Not AvailablePHUB000377596.17412033C27H32O15PolyphenolsFlavonoidsFlavanonesEriodictyol 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}-2,3-dihydro-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[[email protected]@H]1O[[email protected]@H](OC[[email protected]]2O[[email protected]@H](OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC(O)=C(O)C=C3)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]2O)[[email protected]](O)[[email protected]](O)[[email protected]]1O-3.64868599429711668.536076051024976Lemon / LimeDihydrocaffeic acid / Dihydrocaffeic acid glucuronide / Eriodictyol-7-glucuronide / Hesperetin / Hesperetin glucuronide / Homoeriodictyol / Homoeriodictyol glucuronideShow Entry
Eriodictyol   Not AvailablePHUB000378288.063388106C15H12O6PolyphenolsFlavonoidsFlavanones5,7,3',4'-TetrahydroxyflavanoneSBHXYTNGIZCORC-UGPWUYPHNA-Neriodictyol288.2553.66e-01 g/l2.15-2.90InChI=1/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-/s2OC1=CC(O)=C2C(=O)C[[email protected]](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 AvailablePHUB000379450.116211528C21H22O11PolyphenolsFlavonoidsFlavanonesRAFHNDRXYHOLSH-MMQMLBMASA-N2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-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[[email protected]]1O[[email protected]](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.98109234375865748.536153776183703Show Entry
Hesperetin   Not AvailablePHUB000380302.079038171C16H14O6PolyphenolsFlavonoidsFlavanones4'-Methyleriodictyol; 5,7,3'-Trihydroxy-4'-methoxyflavanoneAIONOLUJZLIMTK-UHFFFAOYSA-Nhesperetine302.2821.38e-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'-glucuronideShow Entry
Hesperidin Not AvailablePHUB000381610.189770395C28H34O15PolyphenolsFlavonoidsFlavanonesCiratin; 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}-2,3-dihydro-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[[email protected]@H]3O[[email protected]](CO[[email protected]@H]4O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]4O)[[email protected]@H](O)[[email protected]](O)[[email protected]]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-sulfate / Dihydroisoferulic acidShow Entry
Isosakuranetin Not AvailablePHUB000382286.084123551C16H14O5PolyphenolsFlavonoidsFlavanones4'-Methylnaringenin; CitrofoliolHMUJXQRRKBLVOO-UHFFFAOYNA-Nisosakuranetin286.2838.79e-02 g/l2.95-3.51InChI=1/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 AvailablePHUB000383448.136946973C22H24O10PolyphenolsFlavonoidsFlavanonesKEEWIHDTSNESJZ-NKGQIIMOSA-Nisosakuranin448.4241.02e+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[[email protected]@H]3O[[email protected]](CO)C(O)[[email protected]@H](O)[[email protected]]3O)C=C2O1-2.98109234375865748.638942781741276Show Entry
Isoxanthohumol   Not AvailablePHUB000384354.146723808C21H22O5PolyphenolsFlavonoidsMiscellaneous flavonoids5-Methyl-8-prenylnaringenin; 7,4'-Dihydroxy-5-methoxy-8-prenylflavanoneYKGCBLWILMDSAV-UHFFFAOYNA-Nisoxanthohumol(sophora)354.4021.42e-02 g/l3.25-4.40InChI=1/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 AvailablePHUB000385418.126382288C21H22O9PolyphenolsFlavonoidsFlavanonesLiquiritigenin 4'-O-glucosideDEMKZLAVQYISIA-UZQFATADSA-Nliquiritin418.3989.79e-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[[email protected]]1O[[email protected]@H](OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.9810923436864947.7979583436037885Show Entry
Liquiritigenin Not AvailablePHUB000386256.073558866C15H12O4PolyphenolsFlavonoidsFlavanones7,4'-DihydroxyflavanoneFURUXTVZLHCCNA-UHFFFAOYSA-N7,4'-dihydroxyflavanone256.2571.33e-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 Not AvailablePHUB000387272.068473486C15H12O5PolyphenolsFlavonoidsFlavanones5,7,4'-TrihydroxyflavanoneFTVWIRXFELQLPI-UHFFFAOYNA-Nasahina272.2562.14e-01 g/l2.47-3.11InChI=1/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 acidShow Entry
Prunin Not AvailablePHUB000388434.121296908C21H22O10PolyphenolsFlavonoidsFlavanonesNaringenin 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}-2,3-dihydro-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[[email protected]]1O[[email protected]@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.98109234375865748.579384760542238Naringenin-4'-glucuronide / Naringenin-7-glucuronideShow Entry
Naringin Not AvailablePHUB000389580.17920571C27H32O14PolyphenolsFlavonoidsFlavanonesNaringenin 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)-2,3-dihydro-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[[email protected]@H]1O[[email protected]@H](O[[email protected]@H]2[[email protected]@H](O)[[email protected]](O)[[email protected]@H](CO)O[[email protected]]2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)[[email protected]](O)[[email protected]](O)[[email protected]]1O-2.9810925693394418.579343855596704Grapefruit / Grapefruit juice / Lemon / Lime / Sour orange / Sweet orange3-Phenylpropionic acid / Naringenin-4'-glucuronide / Naringenin-7-glucuronide / Phloretic acidShow Entry
Naringenin 4'-O-glucoside Not AvailablePHUB000390434.121296908C21H22O10PolyphenolsFlavonoidsFlavanonesKSDSYIXRWHRPMN-UHFFFAOYNA-N5,7-dihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzopyran-4-one434.3971.30e+00 g/l0.21-2.52InChI=1/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 AvailablePHUB000391666.179599635C30H34O17PolyphenolsFlavonoidsFlavanonesNaringenin 7-O-(6""-malonate-neohesperidoside)YCOQCRMFNLZUCL-UHFFFAOYNA-N3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-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=1/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 AvailablePHUB000392580.17920571C27H32O14PolyphenolsFlavonoidsFlavanonesNaringenin 7-O-rutinosideHXTFHSYLYXVTHC-TUURGLJWSA-N5-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}-2,3-dihydro-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[[email protected]@H]1O[[email protected]@H](OC[[email protected]]2O[[email protected]@H](OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]2O)[[email protected]](O)[[email protected]](O)[[email protected]]1O-3.6121823516836618.579286961223794Grapefruit / Grapefruit juice / Orange juice / Sweet orangeNaringenin-4'-glucuronide / Naringenin-7-glucuronide / Naringenin-diglucuronideShow Entry
Narirutin 4'-O-glucoside Not AvailablePHUB000393742.232029132C33H42O19PolyphenolsFlavonoidsFlavanonesKQUWJUNIYQVHCG-UHFFFAOYNA-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]-2,3-dihydro-1-benzopyran-4-one742.685.04e+00 g/l-0.92-2.17InChI=1/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 AvailablePHUB000394596.17412033C27H32O15PolyphenolsFlavonoidsFlavanonesEriodictyol 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-2,3-dihydro-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[[email protected]@H]1O[[email protected]@H](O[[email protected]@H]2[[email protected]@H](O)[[email protected]](O)[[email protected]@H](CO)O[[email protected]]2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[[email protected]](O)[[email protected]](O)[[email protected]]1O-3.612182629449078.536117144681361Show Entry
Neohesperidin Not AvailablePHUB000395610.189770395C28H34O15PolyphenolsFlavonoidsFlavanonesHesperetin 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)-2,3-dihydro-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[[email protected]@H]3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O[[email protected]@H]3O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]3O)C=C2O1-2.9810925693394418.609506981435558Show Entry
Pinocembrin Not AvailablePHUB000396256.073558866C15H12O4PolyphenolsFlavonoidsFlavanones5,7-Dihydroxyflavanone; DihydrochrysinURFCJEUYXNAHFI-UHFFFAOYSA-Npinocembrin256.2571.88e-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 AvailablePHUB000397594.194855775C28H34O14PolyphenolsFlavonoidsFlavanonesCitrifolioside; 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)-2,3-dihydro-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[[email protected]@H]3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O[[email protected]@H]3O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]3O)C=C2O1-2.9810925693394418.63889578238621Show Entry
Sakuranetin Not AvailablePHUB000398286.084123551C16H14O5PolyphenolsFlavonoidsFlavanones5,4'-Dihydroxy-7-methoxyflavanone; 7-MethylnaringeninDJOJDHGQRNZXQQ-UHFFFAOYNA-Nsakuranetin286.2838.83e-02 g/l2.86-3.51InChI=1/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 AvailablePHUB000399272.068473486C15H12O5PolyphenolsFlavonoidsFlavanones7,3',4'-TrihydroxyflavanoneMJBPUQUGJNAPAZ-UHFFFAOYSA-N7,3',4'-trihydroxyflavanone272.2561.88e-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 AvailablePHUB000400272.068473486C15H12O5PolyphenolsFlavonoidsFlavanones3,7,4'-TrihydroxyflavanoneVRTGGIJPIYOHGT-MLCCFXAWSA-N(3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-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[[email protected]@H]1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1-4.0160867283995427.688456793199346Show Entry
Glabranin Not AvailablePHUB000401324.136159124C20H20O4PolyphenolsFlavonoidsFlavanonesDAWSYIQAGQMLFS-UHFFFAOYNA-N5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-1-benzopyran-4-one324.3761.69e-02 g/l3.59-4.28InChI=1/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=C1-4.9607170060820087.697870499740829Show Entry
Eriodictyol-6-C-glucoside Not AvailablePHUB000402450.116211528C21H22O11PolyphenolsFlavonoidsFlavanonesFNJRUYGFVNGXTL-UHFFFAOYSA-N2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-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 AvailablePHUB000403450.116211528C21H22O11PolyphenolsFlavonoidsFlavanonesCMVYWFJFAHQVQP-IBZHIJLENA-N8-C-glucopyranosyleriodictylol450.3963.25e+00 g/l-0.17-2.14InChI=1/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+/s2OC[[email protected]]1O[[email protected]]([[email protected]](O)[[email protected]@H](O)[[email protected]@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 AvailablePHUB000404211.048072394C9H9NO5N-containing compoundsAlkaloidsBetalains4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acidYQDKULBMDMPFLH-WCBQASKLNA-Nbetalamic acid211.1734.72e+00 g/l0.53-1.65InChI=1/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-/s2[H]OC(=O)[[email protected]@H]1C\C(C=C(N1[H])C(=O)O[H])=C(\[H])C([H])=O1.24886528650684973.688323342583959Show Entry
Betanin   Not AvailablePHUB000405550.143488905C24H26N2O13N-containing compoundsAlkaloidsBetalainsbetanidin 5-O-beta-glucosideDHHFDKNIEVKVKS-RRNLVFNNNA-N7659-95-2(1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-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=1/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+/s2OC[[email protected]]1O[[email protected]@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[[email protected]](NC(=C2)C(O)=O)C(O)=O)[[email protected]@H](C3)C([O-])=O)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-3.64839536588072872.4023261997458794Prickly pear / Swiss chardShow Entry
Isobetanin Not AvailablePHUB000406550.143488905C24H26N2O13N-containing compoundsAlkaloidsBetalainsisobetanidin 5-O-beta-glucosideDHHFDKNIEVKVKS-RYGANQNKSA-N15121-53-6(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-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[[email protected]]1O[[email protected]@H](OC2=C(O)C=C3C(C[[email protected]@H](C([O-])=O)\[N+]3=C/C=C3\C[[email protected]@H](NC(=C3)C(O)=O)C(O)=O)=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-3.64839536588072872.4023261997458794Prickly pear / Swiss chardShow Entry
Betanidin Not AvailablePHUB000407388.090665483C18H16N2O8N-containing compoundsAlkaloidsBetalainsXHJKHSXHWJCBLX-BJBPJPDTNA-N2181-76-2(1Z,2R)-1-{2-[(2R,4Z)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate388.3325.19e-02 g/l0.49-3.93InChI=1/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-/s2OC(=O)[[email protected]]1C\C(=C\C=[N+]2\[[email protected]](CC3=C2C=C(O)C(O)=C3)C([O-])=O)C=C(N1)C(O)=O1.215723949320172.497539283971253Swiss chardShow Entry
Isobetanidin Not AvailablePHUB000408389.097941936C18H17N2O8N-containing compoundsAlkaloidsBetalainsXHJKHSXHWJCBLX-AAEUAGOBSA-O(1E,2S)-2-carboxy-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-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[[email protected]@]1([H])C(O)=O)=C(/[H])\C=[N+]1/[[email protected]@H](CC2=CC(O)=C(O)C=C12)C(O)=O)C(O)=O1.215723949320172.4975392839712525Swiss chardShow Entry
Neobetanin Not AvailablePHUB000409548.127838841C24H24N2O13N-containing compoundsAlkaloidsBetalainsneobetanidin 5-O-beta-glucosideJGRJFJIJVQCUMW-WACXANNZNA-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-dihydroindol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid548.4571.14e+00 g/l-0.15-2.68InChI=1/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?/s2OC[[email protected]]1OC(OC2=C(O)C=C3N(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)[[email protected]@H](CC3=C2)C(O)=O)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-3.64839536588034942.732648404738295Show Entry
2-decarboxy-betanin Not AvailablePHUB000410507.160936118C23H27N2O11N-containing compoundsAlkaloidsBetalainsLHFIVCHVGBRMCE-MYXJXEHFSA-O(1E)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-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[[email protected]]1([H])C(O)=O)=C(/[H])\C=[N+]1/CCC2=CC(OC3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)=C(O)C=C12)C(O)=O-2.9810923549079083.4646944124372534Show Entry
2-decarboxy-isobetanin Not AvailablePHUB000411507.160936118C23H27N2O11N-containing compoundsAlkaloidsBetalainsLHFIVCHVGBRMCE-IMUROLJVSA-O(1E)-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-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[[email protected]@]1([H])C(O)=O)=C(/[H])\C=[N+]1/CCC2=CC(OC3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)=C(O)C=C12)C(O)=O-2.9810923549079083.4646944124372534Show Entry
2-decarboxy-neobetanin Not AvailablePHUB000412506.153659665C23H26N2O11N-containing compoundsAlkaloidsBetalainsQEEUPPGOYYSBBM-XYZJNWNNNA-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-tetrahydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid506.4641.85e+00 g/l-1.32-2.44InChI=1/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?/s2OC[[email protected]]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)C3C=C2O)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O7.1743732787364933.0088690944915584Show Entry
17-decarboxy-betanin Not AvailablePHUB000413507.160936118C23H27N2O11N-containing compoundsAlkaloidsBetalainsODZSVTKJEOTEJA-MZZFHJFRSA-O(1E,2R)-2-carboxy-1-{2-[(2R,4E)-2-carboxy-2,3-dihydro-1H-pyridin-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[[email protected]]1([H])C(O)=O)=C(/[H])\C=[N+]1\C2=CC(O)=C(OC3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)C=C2C[[email protected]]1([H])C(O)=O8.1168564058800730.9196688749437765Show Entry
17-decarboxy-isobetanin Not AvailablePHUB000414507.160936118C23H27N2O11N-containing compoundsAlkaloidsBetalainsODZSVTKJEOTEJA-LQBZLAGRSA-O(1E,2R)-2-carboxy-1-{2-[(2S,4E)-2-carboxy-2,3-dihydro-1H-pyridin-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[[email protected]@]1([H])C(O)=O)=C(/[H])\C=[N+]1\C2=CC(O)=C(OC3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)C=C2C[[email protected]]1([H])C(O)=O8.1168564058800730.9196688749437765Show Entry
17-decarboxy-neobetanin Not AvailablePHUB000415504.138009601C23H24N2O11N-containing compoundsAlkaloidsBetalainsWJEMSCKDKUZHHE-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-dihydroindole-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][[email protected]]1(CC2=C(C=C(O)C(OC3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)=C2)N1\C=C\C1=CC=NC(=C1)C(O)=O)C(O)=O-2.9810923549076982.9719514953526205Show Entry
15-decarboxy-betanin Not AvailablePHUB000416507.160936118C23H27N2O11N-containing compoundsAlkaloidsBetalainsTUFCRSJUUGMVTK-PULKIMFOSA-O(1E,2R)-2-carboxy-1-{2-[(4E)-2-carboxy-5,6-dihydro-1H-pyridin-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[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)C=C2C[[email protected]]1([H])C(O)=O1.72678177559865032.6697570829238555Show Entry
2,17-didecarboxy-betanin Not AvailablePHUB000417463.171106878C22H27N2O9N-containing compoundsAlkaloidsBetalainsXEDJMNDIFSUTPP-IASSRYRMSA-O(1E)-1-{2-[(2R,4E)-2-carboxy-2,3-dihydro-1H-pyridin-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[[email protected]]1([H])C(O)=O)=C\C=[N+]1/CCC2=CC(OC3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)=C(O)C=C128.2418271924709871.1987714631204307Show Entry
2,17-didecarboxy-isobetanin Not AvailablePHUB000418463.171106878C22H27N2O9N-containing compoundsAlkaloidsBetalainsXEDJMNDIFSUTPP-GMYKNNPYSA-O(1E)-1-{2-[(2S,4E)-2-carboxy-2,3-dihydro-1H-pyridin-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[[email protected]@]1([H])C(O)=O)=C\C=[N+]1/CCC2=CC(OC3O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)=C(O)C=C128.2418271924709871.1987714631204307Show Entry
2,17-didecarboxy-neobetanin Not AvailablePHUB000419462.163830425C22H26N2O9N-containing compoundsAlkaloidsBetalainsOUFNNXJRFIGQFM-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-tetrahydroindol-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[[email protected]]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC=C4)C(O)=O)C3C=C2O)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O7.2132322130450550.7047682477383252Show Entry
2,15,17-tridecarboxy-betanin Not AvailablePHUB000420419.181277638C21H27N2O7N-containing compoundsAlkaloidsBetalainsRFMZQOJPTYAVAR-AWGDKMGJSA-O(1E)-1-{2-[(4E)-2,3-dihydro-1H-pyridin-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-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[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)=C(O)C=C128.2541608317056688.940575060650726Show Entry
2,15,17-tridecarboxy-neobetanin Not AvailablePHUB000421416.158351121C21H24N2O7N-containing compoundsAlkaloidsBetalainsBMUOFBGZOHQQKC-KVOCSKHESA-N(3R,4S,5S,6R)-2-({6-hydroxy-1-[(1E)-2-(pyridin-4-yl)ethenyl]-2,3-dihydroindol-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[[email protected]]1OC(OC2=C(O)C=C3N(CCC3=C2)\C=C\C2=CC=NC=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O5.16834766260448310.180576677922318Show Entry
Prebetanin Not AvailablePHUB000422630.100303939C24H26N2O16SN-containing compoundsAlkaloidsBetalainsbetanidin 5-O-(6'-sulfate)-beta-glucosideOZXPZOHWSFDUDY-RYGANQNKSA-N(1E,2S)-2-carboxy-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium630.537.97e-01 g/l0.07-2.93InChI=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)/t12-,14+,17-,18-,19+,20-,24-/m1/s1O[[email protected]]1[[email protected]](O)[[email protected]@H](COS([O-])(=O)=O)O[[email protected]@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[[email protected]@H](NC(=C2)C(O)=O)C(O)=O)[[email protected]@H](C3)C(O)=O)[[email protected]@H]1O-3.6789960453859023-2.3329607925827576Red beetrootShow Entry
Hylocerenin Not AvailablePHUB000423694.185747643C30H34N2O17N-containing compoundsAlkaloidsBetalainsbetanidin 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-2,3-dihydro-1H-pyridin-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[[email protected]](O)(CC(O)=O)CC(=O)OC[[email protected]@H]1O[[email protected]](OC2=C(O)C=C3C(C[[email protected]@H](C([O-])=O)\[N+]3=C/C=C3\C[[email protected]](NC(=C3)C(O)=O)C(O)=O)=C2)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-3.6789669117968832.383383511319388Show Entry
Isohylocerenin Not AvailablePHUB000424694.185747643C30H34N2O17N-containing compoundsAlkaloidsBetalainsisobetanidin 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-2,3-dihydro-1H-pyridin-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[[email protected]](O)(CC(O)=O)CC(=O)OC[[email protected]@H]1O[[email protected]](OC2=C(O)C=C3C(C[[email protected]@H](C([O-])=O)\[N+]3=C/C=C3\C[[email protected]@H](NC(=C3)C(O)=O)C(O)=O)=C2)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-3.6789669117968832.383383511319388Show Entry
Phyllocactin Not AvailablePHUB000425650.159532894C28H30N2O16N-containing compoundsAlkaloidsBetalainsbetanidin 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-2,3-dihydro-1H-pyridin-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[[email protected]]1[[email protected]](O)[[email protected]@H](OC(=O)CCCC(O)=O)OC(OC2=C(O)C=C3C(C[[email protected]@H](C([O-])=O)\[N+]3=C/C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)[[email protected]@H]1O-3.9582457504198762.3794438804598657Swiss chardShow Entry
Isophyllocactin Not AvailablePHUB000426650.159532894C28H30N2O16N-containing compoundsAlkaloidsBetalainsisobetanidin 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-2,3-dihydro-1H-pyridin-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[[email protected]]1[[email protected]](O)[[email protected]@H](OC(=O)CCCC(O)=O)OC(OC2=C(O)C=C3C(C[[email protected]@H](C([O-])=O)\[N+]3=C/C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)[[email protected]@H]1O-3.9582457504198762.3794438804598657Show Entry
Lampranthin II Not AvailablePHUB000427726.190833023C34H34N2O16N-containing compoundsAlkaloidsBetalainsbetanidin 5-O-(6'-O-feruloyl)-beta-glucosideBRMDRKOAVZEJCS-LVUZJCCWNA-N32074-65-0(2S)-2-carboxy-1-{2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-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=1/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+/s2COC1=C([O-])C=CC(C=CC(=O)OC[[email protected]]2O[[email protected]@H](OC3=C(O)C=C4C(C[[email protected]@H](C(O)=O)[N+]4=CC=C4C[[email protected]](NC(=C4)C(O)=O)C(O)=O)=C3)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]2O)=C1-3.6789670204752712.402326183809894Swiss chardShow Entry
Isolampranthin II Not AvailablePHUB000428726.190833023C34H34N2O16N-containing compoundsAlkaloidsBetalainsisobetanidin 5-O-(6'-O-feruloyl)-beta-glucosideBRMDRKOAVZEJCS-YCVPHGRYSA-N33594-55-7(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-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[[email protected]](C\C(C=C1C(O)=O)=C(\[H])/C=[N+]1\[[email protected]@H](CC2=CC(OC3O[[email protected]](COC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[[email protected]@H](O)[[email protected]](O)[[email protected]]3O)=C(O)C=C12)C([O-])=O)C(O)=O-3.6789670204752712.402326183809894Swiss chardShow Entry
Gomphrenin I Not AvailablePHUB000429550.143488905C24H26N2O13N-containing compoundsAlkaloidsBetalainsbetanidin 6-O-beta-glucosideYUDKHXMQDKVDGU-RRNLVFNNNA-N17008-59-2(1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-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=1/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+/s2OC[[email protected]]1O[[email protected]@H](OC2=CC3=C(C[[email protected]@H](C([O-])=O)\[N+]3=C/C=C3\C[[email protected]](NC(=C3)C(O)=O)C(O)=O)C=C2O)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-3.6483953660473842.402262015921291Prickly pearShow Entry
Isogomphrenin I Not AvailablePHUB000430550.143488905C24H26N2O13N-containing compoundsAlkaloidsBetalainsisobetanidin 6-O-beta-glucosideYUDKHXMQDKVDGU-IGSALNMYNA-N(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-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=1/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-/s2OC[[email protected]]1O[[email protected]@H](OC2=CC3=C(C[[email protected]@H](C([O-])=O)\[N+]3=C/C=C3\C[[email protected]@H](NC(=C3)C(O)=O)C(O)=O)C=C2O)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-3.6483953660473842.402262015921291Show Entry
3-Methoxy-tyramine-betaxanthin Not AvailablePHUB000431360.132136372C18H20N2O6N-containing compoundsAlkaloidsBetalainsSBHOSQZNRDXQAX-WSESCXGKSA-N3-methoxytyramine-betaxanthin360.3668.05e-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][[email protected]]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 AvailablePHUB000432339.106649899C14H17N3O7N-containing compoundsAlkaloidsBetalainsVulgaxanthin IPDBJJFJKNSKTSW-IRFVBRLPSA-N904-62-1(2S,4E)-4-[(2Z)-2-{[(1S)-3-carbamoyl-1-carboxypropyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-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[[email protected]](\N=C/C=C1\C[[email protected]](NC(=C1)C(O)=O)C(O)=O)C(O)=O8.5916940464178781.647127728943454Prickly pear / Swiss chardShow Entry
Glutamic acid-betaxanthin Not AvailablePHUB000433340.090665483C14H16N2O8N-containing compoundsAlkaloidsBetalainsVulgaxanthin IIHWOAHVAPMFFSAN-DXABRBBMNA-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=1/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-/s2OC(=O)CC[[email protected]](N\C=C\C1=CC(=N[[email protected]@H](C1)C(O)=O)C(O)=O)C(O)=O9.083041372535091.0768222473831235Swiss chardShow Entry
Asparagine-betaxanthin Not AvailablePHUB000434325.090999835C13H15N3O7N-containing compoundsAlkaloidsBetalainsVulgaxanthin IIIZVEXYBAPQJFYFJ-PXDRJJNMSA-N(2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-2,3-dihydro-1H-pyridine-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][[email protected]]1(C\C(=C/C=N[[email protected]@H](CC(N)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O8.2784194928740651.5685953684611578Swiss chardShow Entry
Leucine-betaxanthin Not AvailablePHUB000435324.132136372C15H20N2O6N-containing compoundsAlkaloidsBetalainsVulgaxanthin IVROSMOQADGQSNPU-FJDWGVDESA-N(2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-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][[email protected]]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 AvailablePHUB000436324.132136372C15H20N2O6N-containing compoundsAlkaloidsBetalainsCPTLBLHJPWEWRB-JQJUSHLPSA-N(2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-2,3-dihydro-1H-pyridine-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][[email protected]]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 AvailablePHUB000437358.083472102C14H18N2O7SN-containing compoundsAlkaloidsBetalainsMiraxanthin IKRWNKOCPQBHMPM-PVDTWJDUSA-N5296-79-7(2S,4E)-4-(2-{[(1S)-1-carboxy-3-methanesulfinylpropyl]imino}ethylidene)-2,3-dihydro-1H-pyridine-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][[email protected]]1(C\C(=C/C=N[[email protected]@H](CCS(C)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O8.4212288694500631.4906699877011316Show Entry
Methionine-betaxanthin Not AvailablePHUB000438342.088557482C14H18N2O6SN-containing compoundsAlkaloidsBetalainsOOEBWEUZBRBRQY-AIJRUOFWSA-N(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-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][[email protected]]1(C\C(=C/C=N\[[email protected]@H](CCSC)C(O)=O)C=C(N1)C(O)=O)C(O)=O8.708230473530231.7636115798358285Show Entry
Aspartic acid-betaxanthin Not AvailablePHUB000439326.075015419C13H14N2O8N-containing compoundsAlkaloidsBetalainsMiraxanthin IIYHGOPYILBIAFGW-UIBMYNJFSA-N5375-63-3(2S,4E)-4-(2-{[(1S)-1,2-dicarboxyethyl]imino}ethylidene)-2,3-dihydro-1H-pyridine-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][[email protected]]1(C\C(=C/C=N[[email protected]@H](CC(O)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O8.5333442742689471.4632858317448012Show Entry
Tyramine-betaxanthin Not AvailablePHUB000440330.121571688C17H18N2O5N-containing compoundsAlkaloidsBetalainsMiraxanthin IIILWXJBFFPVPUUSL-JEUDWDASSA-N5589-85-5Miraxanthin-III330.349.78e-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 AvailablePHUB000441346.116486308C17H18N2O6N-containing compoundsAlkaloidsBetalainsMiraxanthin V; miraxanthin-VPDKFHZWVCCZUIF-YJHWCPSBSA-N5375-64-4miraxanthin-V346.3397.64e-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 AvailablePHUB000442348.106984251C15H16N4O6N-containing compoundsAlkaloidsBetalainsMuscaaurin VIIBSRYRWSRAZYVFS-MISNAGCKSA-N81943-08-0(2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(1H-imidazol-4-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-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][[email protected]]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 AvailablePHUB000443374.111400928C18H18N2O7N-containing compoundsAlkaloidsBetalainsPortulacaxanthin IIXZCZKQZHJKYDQW-OPHNTABJNA-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=1/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-/s2OC(=O)[[email protected]](CC1=CC=C(O)C=C1)N\C=C\C1=CC(=N[[email protected]@H](C1)C(O)=O)C(O)=O8.8440797906486551.1149799475698086Swiss chardShow Entry
Glycine-betaxanthin Not AvailablePHUB000444268.069536114C11H12N2O6N-containing compoundsAlkaloidsBetalainsPortulacaxanthin IIIZZZQMKRQWYRKFG-QNDSSTTFNA-N135545-99-2portulacaxanthin III268.2254.01e-01 g/l0.44-2.83InChI=1/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-/s2OC(=O)C\N=C/C=C1\C[[email protected]](NC(=C1)C(O)=O)C(O)=O9.0396957188282721.5686698158662302Swiss chardShow Entry
γ-Aminobutyric acid-betaxanthin Not AvailablePHUB000445296.100836243C13H16N2O6N-containing compoundsAlkaloidsBetalainsICGRVJRPJJYWPZ-TXFRBLHSNA-N(2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid296.2792.60e-01 g/l0.78-3.06InChI=1/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-/s2OC(=O)CCC\N=C/C=C1\C[[email protected]](NC(=C1)C(O)=O)C(O)=O10.3446994129820473.6902941452743003Prickly pear / Swiss chardShow Entry
Histamine-betaxanthin Not AvailablePHUB000446304.117155011C14H16N4O4N-containing compoundsAlkaloidsBetalainsNKVDSHYVFXEPFV-MSLONMJQSA-N(2S,4E)-4-[(2Z)-2-{[2-(3H-imidazol-4-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-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][[email protected]]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 AvailablePHUB000447308.100836243C14H16N2O6N-containing compoundsAlkaloidsBetalainsIndicaxanthinRJIIQBYZGJSODH-DUJBIPCPNA-N2181-75-1(2S)-2-carboxy-1-{2-[(2S)-2-carboxy-6-carboxylato-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium308.291.17e-01 g/l0.00-3.49InChI=1/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-/s2OC(=O)[[email protected]@H]1CCC[N+]1=CC=C1C[[email protected]](NC(=C1)C([O-])=O)C(O)=O1.26762195740052073.0557610656876015Prickly pear / Swiss chardShow Entry
Phenylalanine-betaxanthin Not AvailablePHUB000448358.116486308C18H18N2O6N-containing compoundsAlkaloidsBetalainsHAMXRPQAHZQQOG-KBBYHXIASA-N(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-phenylethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-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][[email protected]]1(C\C(=C/C=N\[[email protected]@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 AvailablePHUB000449298.080100799C12H14N2O7N-containing compoundsAlkaloidsBetalainsFPSPMXPRFYBHKR-KXQFJRIFNA-N(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-hydroxyethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid298.2515.71e-01 g/l-0.20-2.72InChI=1/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-/s2OC[[email protected]](\N=C/C=C1\C[[email protected]](NC(=C1)C(O)=O)C(O)=O)C(O)=O7.7634362068164641.5129385509061863Swiss chardShow Entry
Valine-betaxanthin Not AvailablePHUB000450310.116486308C14H18N2O6N-containing compoundsAlkaloidsBetalainsOFCWWHRZBKKYLH-XDRWSVCJNA-N(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-methylpropyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid310.3062.04e-01 g/l1.20-3.18InChI=1/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-/s2CC(C)[[email protected]](\N=C/C=C1\C[[email protected]](NC(=C1)C(O)=O)C(O)=O)C(O)=O8.6952917907759751.7716651058866018Prickly pear / Swiss chardShow Entry
Arginine-betaxanthin Not AvailablePHUB000451367.149183416C15H21N5O6N-containing compoundsAlkaloidsBetalainsYAQNIUGMDIKWBA-GOEHPVLMSA-N(2S,4E)-4-[(2Z)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-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][[email protected]]1(C\C(=C/C=N\[[email protected]@H](CCCNC(N)=N)C(O)=O)C=C(N1)C(O)=O)C(O)=O12.1635127473091061.4057599264666296UllucoShow Entry
Lysine-betaxanthin Not AvailablePHUB000452339.143035408C15H21N3O6N-containing compoundsAlkaloidsBetalainsPXXNEQRBAYASTO-GTFOEFGDSA-N(2S,4E)-4-[(2Z)-2-[(5-amino-1-carboxypentyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-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][[email protected]]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 AvailablePHUB000453312.095750863C13H16N2O7N-containing compoundsAlkaloidsBetalainsQRPJLYZEYIAPNC-OUMWIEETSA-N(2S,4E)-4-[(2Z)-2-[(1-carboxy-2-hydroxypropyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-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][[email protected]]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 AvailablePHUB000454397.127385344C20H19N3O6N-containing compoundsAlkaloidsBetalainsARKIQAJOXYYWTM-UWHQTMBXNA-N(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid397.3872.16e-02 g/l2.25-4.26InChI=1/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-/s2OC(=O)[[email protected]](CC1=CNC2=CC=CC=C12)\N=C/C=C1\C[[email protected]](NC(=C1)C(O)=O)C(O)=O8.6917239346804571.9130260870974072Swiss chardShow Entry
Ethanolamine-betaxanthin Not AvailablePHUB000455254.090271559C11H14N2O5N-containing compoundsAlkaloidsBetalainsNNZFPQMVIVEAPP-TUKBYBJDSA-N(2S,4E)-4-[(2E)-2-[(2-hydroxyethyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-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][[email protected]]1(C\C(=C/C=N/CCO)C=C(N1)C(O)=O)C(O)=O9.5419271613242073.7032211031752826Show Entry
5-Hydroxynorvaline-betaxanthin Not AvailablePHUB000456326.111400928C14H18N2O7N-containing compoundsAlkaloidsBetalainsHumilixanthinRVPIQBBRHBAQKG-CFJJVPNFSA-Nhumilixanthin326.3052.85e-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[[email protected]](\N=C/C=C1\C[[email protected]@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O8.6704761003752641.6970416578804552Common beetrootShow Entry
Phytoene Not AvailablePHUB000457544.500802061C40H64TerpenoidsCarotenoidsNot AvailablePhytoene (15-Z-)YVLPJIGOMTXXLP-BHLJUDRVSA-Ncis-phytoene544.9523.17e-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 / Tomato / WatermelonShow Entry
Phytofluene Not AvailablePHUB000458542.485151996C40H62TerpenoidsCarotenoidsNot AvailableOVSVTCFNLSGAMM-DGFSHVNOSA-Nphytofluene542.9363.55e-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 / Grapefruit / Orange juice / TomatoShow Entry
Neurosporene Not AvailablePHUB000459538.453851868C40H58TerpenoidsCarotenoidsNot AvailableATCICVFRSJQYDV-XILUKMICSA-Nneurosporene538.9043.66e-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 AvailablePHUB000460536.438201803C40H56TerpenoidsCarotenoidsNot AvailableProlycopeneOAIJSZIZWZSQBC-BYUNHUQQSA-Nprolycopene536.8883.97e-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 AvailablePHUB000461550.417466359C40H54OTerpenoidsCarotenoidsNot AvailableUIUSQYGQZRBKCC-YKLUXQJNNA-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=1/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-/s2C\C(\C=C\C=C(/C)\C=C\[[email protected]@H]1C(=C)C=CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[[email protected]@H](O)CC1(C)C-1.08978485686070518.907213404525137Show Entry
Zeaxanthin (meso) Not AvailablePHUB000462568.428031043C40H56O2TerpenoidsCarotenoidsNot AvailableJKQXZKUSFCKOGQ-YOPUJPICNA-Nmeso-zeaxanthin568.8866.49e-04 g/l8.30-5.94InChI=1/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[[email protected]](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[[email protected]@H](O)CC1(C)C-0.788754861196723718.907213404525137Show Entry
Zeinoxanthin Not AvailablePHUB000463552.433116423C40H56OTerpenoidsCarotenoidsNot AvailableNBZANZVJRKXVBH-SAPITYNVNA-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=1/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?/s2C\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[[email protected]@H](O)CC1(C)C-1.08978485686070518.907213404525137Show Entry
carotenal (beta-apo-8') Not AvailablePHUB000464416.307915908C30H40OTerpenoidsCarotenoidsNot AvailableDFMMVLFMMAQXHZ-DOKBYWHISA-Napocarotenal416.6498.33e-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 AvailablePHUB000465394.214409446C25H30O4TerpenoidsCarotenoidsNot AvailableRAFGELQLHMBRHD-SLEZCNMESA-Nbixin394.5111.44e-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 AvailablePHUB000466380.198759382C24H28O4TerpenoidsCarotenoidsNot AvailableZVKOASAVGLETCT-LRRSNBNMSA-Nannatto380.4842.09e-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 AvailablePHUB000467536.438201803C40H56TerpenoidsCarotenoidsNot AvailableWGIYGODPCLMGQH-OLDRGFOMNA-Ndelta-carotene536.8883.39e-04 g/l9.50-6.20InChI=1/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-/s2CC(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\[[email protected]]1C(C)=CCCC1(C)CShow Entry
Avenasterol (delta5-) Not AvailablePHUB000468412.370516166C29H48OTerpenoidsPhytosterolsNot Available29-Isofucosterol; IsofucosterolOSELKOCHBMDKEJ-VFEPULOONA-N(7S,9aR,11aR)-1-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol412.7027.48e-05 g/l7.60-6.74InChI=1/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-/s2C\C=C(\CC[[email protected]@H](C)C1CCC2C3CC=C4C[[email protected]@H](O)CC[[email protected]]4(C)C3CC[[email protected]]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 AvailablePHUB000469412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableMCWVPSBQQXUCTB-TZTRIYLYNA-N(5aS,7S,9aS,11aR)-1-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol412.7029.25e-05 g/l7.62-6.65InChI=1/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-/s2[H][[email protected]@]12CC=C3C4CCC([[email protected]](C)CC\C(=C\C)C(C)C)[[email protected]@]4(C)CCC3[[email protected]@]1(C)CC[[email protected]](O)C2-1.328358370360797718.361777845540015Peanut butterShow Entry
Brassicasterol Not AvailablePHUB000470398.354866101C28H46OTerpenoidsPhytosterolsNot AvailableOILXMJHPFNGGTO-ICPQMZKHNA-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,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol398.6753.47e-05 g/l6.48-7.06InChI=1/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+/s2CC(C)[[email protected]@H](C)\C=C\[[email protected]@H](C)C1CCC2C3CC=C4C[[email protected]@H](O)CC[[email protected]]4(C)C3CC[[email protected]]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 AvailablePHUB000471402.38616623C28H50OTerpenoidsPhytosterolsNot AvailableARYTXMNEANMLMU-KNITZWOBNA-N(7S,9aS,11aR)-1-[(2R,5R)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol402.7071.31e-05 g/l6.86-7.49InChI=1/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-/s2CC(C)[[email protected]](C)CC[[email protected]@H](C)C1CCC2C3CCC4C[[email protected]@H](O)CC[[email protected]]4(C)C3CC[[email protected]]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 AvailablePHUB000472400.370516166C28H48OTerpenoidsPhytosterolsNot AvailableCampesterinSGNBVLSWZMBQTH-RWVZYBNDNA-Ncampesterol400.6912.19e-05 g/l6.81-7.26InChI=1/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-/s2[H][[email protected]@]1(CC[[email protected]@]2([H])[[email protected]]3([H])CC=C4C[[email protected]@H](O)CC[[email protected]]4(C)[[email protected]@]3([H])CC[[email protected]]12C)[[email protected]](C)CC[[email protected]@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 AvailablePHUB000473412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableStigmastadienolGHGKPLPBPGYSOO-IIIXTSQNNA-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,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol412.7021.35e-04 g/l7.56-6.49InChI=1/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-/s2CC[[email protected]@H](CC[[email protected]@H](C)C1CCC2C3CC=C4CC(O)CC[[email protected]]4(C)C3CC[[email protected]]12C)C(C)=C-1.39724377029262918.20428950550382Olive oil / PeanutShow Entry
Cycloartenol Not AvailablePHUB000474426.38616623C30H50OTerpenoidsPhytosterolsNot AvailableONQRKEUAIJMULO-SDUTWLFZNA-N(1S,3R,6S,8R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol426.7293.56e-05 g/l6.66-7.08InChI=1/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-/s2[H][[email protected]@]12CCC3[[email protected]@]4(C[[email protected]]14CC[[email protected]](O)C2(C)C)CC[[email protected]]1(C)C(CC[[email protected]@]31C)C(C)CCC=C(C)C-0.835132513632126819.489408976606935Peanut / RiceShow Entry
Dihydrobrassicasterol Not AvailablePHUB000475400.370516166C28H48OTerpenoidsPhytosterolsNot AvailableEpicampesterolSGNBVLSWZMBQTH-GZYNDLERNA-N(9aR,11aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol400.6912.19e-05 g/l6.81-7.26InChI=1/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+/s2CC(C)[[email protected]@H](C)CC[[email protected]@H](C)C1CCC2C3CC=C4CC(O)CC[[email protected]]4(C)C3CC[[email protected]]12C-1.39724377029262918.20428950550382Soy beanShow Entry
Ergosterol Not AvailablePHUB000476396.339216037C28H44OTerpenoidsPhytosterolsNot 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,9bH,10H,11H-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)[[email protected]@H](C)\C=C\[[email protected]@H](C)C1CCC2C3=CC=C4C[[email protected]@H](O)CC[[email protected]]4(C)C3CC[[email protected]]12C-1.368149708659692518.270805421445605Common mushroomShow Entry
Fucosterol Not AvailablePHUB000477412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableFucosterinOSELKOCHBMDKEJ-VFEPULOONA-N(7S,9aR,11aR)-1-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol412.7027.48e-05 g/l7.60-6.74InChI=1/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-/s2C\C=C(\CC[[email protected]@H](C)C1CCC2C3CC=C4C[[email protected]@H](O)CC[[email protected]]4(C)C3CC[[email protected]]12C)C(C)C-1.39724377029262918.20428950550382CoconutShow Entry
Sitostanol-beta Not AvailablePHUB000478416.401816294C29H52OTerpenoidsPhytosterolsNot AvailableDihydrositosterol; Fucostanol; StigmastanolLGJMUZUPVCAVPU-NJWQZFFSNA-N(7S,9aS,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol416.7341.14e-05 g/l7.23-7.56InChI=1/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-/s2CC[[email protected]](CC[[email protected]@H](C)C1CCC2C3CCC4C[[email protected]@H](O)CC[[email protected]]4(C)C3CC[[email protected]]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 Not AvailablePHUB000479414.38616623C29H50OTerpenoidsPhytosterolsNot AvailableCinchol; Cupreol; Quebrachol; SitosterinKZJWDPNRJALLNS-LIRXBWLQNA-N(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,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol414.7181.84e-05 g/l7.27-7.35InChI=1/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-/s2CC[[email protected]](CC[[email protected]@H](C)C1CCC2C3CC=C4C[[email protected]@H](O)CC[[email protected]]4(C)C3CC[[email protected]]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 / 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 AvailablePHUB000480412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableBessisterol; Chondrillasterol; Spinasterin-alphaJZVFJDZBLUFKCA-UAIKSZAVNA-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,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol412.7023.40e-05 g/l7.46-7.08InChI=1/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-/s2[H][[email protected]@]12CC=C3C4CCC([[email protected]](C)\C=C\[[email protected]@H](CC)C(C)C)[[email protected]@]4(C)CCC3[[email protected]@]1(C)CC[[email protected]](O)C2-1.328358370360797718.361777845540015Alfalfa / Peanut butter / SpinachShow Entry
Stigmasterol Not AvailablePHUB000481412.370516166C29H48OTerpenoidsPhytosterolsNot AvailableStigmasterinHCXVJBMSMIARIN-RILWBXDNNA-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,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol412.7022.73e-05 g/l6.95-7.18InChI=1/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-/s2CC[[email protected]](\C=C\[[email protected]@H](C)C1CCC2C3CC=C4C[[email protected]@H](O)CC[[email protected]]4(C)C3CC[[email protected]]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 AvailablePHUB000482426.38616623C30H50OTerpenoidsPhytosterolsNot AvailableLPZCCMIISIBREI-MIPIQNFHNA-N(5aS,6S,7S,9aS,11aR)-1-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-6,9a,11a-trimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol426.7297.56e-05 g/l7.85-6.75InChI=1/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+/s2[H][[email protected]@]12CC=C3C4CCC([[email protected]](C)CC\C(=C\C)C(C)C)[[email protected]@]4(C)CCC3[[email protected]@]1(C)CC[[email protected]](O)[[email protected]]2C-1.067729051822981418.957638198850066Show Entry
Cyanidin Not AvailablePHUB000483287.055014494C15H11O6PolyphenolsFlavonoidsAnthocyaninsVEVZSMAEJFVWIL-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=C1-5.8714693551345866.009911357059808Apple3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxyphenyl)beta-D-glucuronic acidShow Entry
Cyanidin 3-(caffeoyl)(p-coumaroyl)-diglucoside-5-glucoside Not AvailablePHUB0004841081.281958247C51H53O26PolyphenolsFlavonoidsAnthocyaninsZDPHYVRDGAQMTN-HZXYIBKOSA-O2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium1081.9581.96e-01 g/l2.39-3.76InChI=1S/C51H52O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-7-9-28(56)30(58)14-23)73-51-48(44(66)41(63)36(76-51)20-70-38(60)11-6-22-4-8-27(55)29(57)13-22)77-50-46(68)43(65)40(62)35(75-50)19-69-37(59)10-5-21-2-1-3-24(53)12-21/h1-17,34-36,39-46,48-52,61-68H,18-20H2,(H5-,53,54,55,56,57,58,60)/p+1/b10-5+/t34-,35+,36+,39-,40+,41+,42+,43-,44-,45-,46+,48+,49-,50-,51+/m0/s1OC[[email protected]@H]1O[[email protected]](OC2=C3C=C(O[[email protected]@H]4O[[email protected]](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[[email protected]@H](O)[[email protected]](O)[[email protected]]4O[[email protected]@H]4O[[email protected]](COC(=O)\C=C\C5=CC=CC(O)=C5)[[email protected]@H](O)[[email protected]](O)[[email protected]]4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-3.9477724927082946.646226844531855Show Entry
Cyanidin 3-(caffeoyl)-diglucoside-5-glucoside Not AvailablePHUB000485935.245178814C42H47O24PolyphenolsFlavonoidsAnthocyaninsYZJPIJNLTTVHHD-QNUABCLLSA-O2-(3,4-dihydroxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5R,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium935.8138.59e-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[[email protected]]1O[[email protected]@H](OC2=C3C=C(O[[email protected]]4O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]4O[[email protected]]4O[[email protected]@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-3.6858411923595116.646997658345155Show Entry
Cyanidin 3-(feruloyl)(feruloyl)-diglucoside-5-glucoside Not AvailablePHUB0004861125.308172996C53H57O27PolyphenolsFlavonoidsAnthocyaninsANGPHKURTIFMSX-PEYLKAOJSA-O3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium1126.0111.41e-01 g/l2.59-3.92InChI=1S/C53H56O27/c1-70-33-14-22(6-10-28(33)57)7-12-38(60)72-20-36-41(63)44(66)47(69)52(78-36)80-50-45(67)42(64)37(21-73-39(61)13-9-23-4-3-5-29(58)48(23)71-2)79-53(50)76-34-18-26-31(74-49(34)24-8-11-27(56)30(59)15-24)16-25(55)17-32(26)75-51-46(68)43(65)40(62)35(19-54)77-51/h3-18,35-37,40-47,50-54,62-69H,19-21H2,1-2H3,(H4-,55,56,57,58,59,60)/p+1/b13-9+/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,50-,51-,52+,53-/m0/s1COC1=C(O)C=CC(\C=C\C(=O)OC[[email protected]@H]2O[[email protected]](O[[email protected]@H]3[[email protected]@H](OC4=CC5=C(O[[email protected]]6O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)O[[email protected]@H](COC(=O)\C=C\C4=CC=CC(O)=C4OC)[[email protected]](O)[[email protected]]3O)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)=C1-3.6858604180656596.647689250552102Show Entry
Cyanidin 3-(feruloyl)(feruloyl)-triglucoside-5-glucoside Not AvailablePHUB0004871287.360996418C59H67O32PolyphenolsFlavonoidsAnthocyaninsGNRDYGNUXHHTTK-UROUXMLXSA-O3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium1288.1524.02e-01 g/l1.99-3.52InChI=1S/C59H66O32/c1-79-34-14-23(6-10-29(34)64)7-12-40(67)81-21-38-43(70)47(74)50(77)57(88-38)90-54-45(72)37(20-61)87-58(51(54)78)91-55-48(75)44(71)39(22-82-41(68)13-9-24-4-3-5-30(65)52(24)80-2)89-59(55)85-35-18-27-32(83-53(35)25-8-11-28(63)31(66)15-25)16-26(62)17-33(27)84-56-49(76)46(73)42(69)36(19-60)86-56/h3-18,36-39,42-51,54-61,69-78H,19-22H2,1-2H3,(H4-,62,63,64,65,66,67)/p+1/b13-9+/t36-,37-,38-,39-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,54+,55-,56-,57+,58+,59-/m0/s1COC1=C(O)C=CC(\C=C\C(=O)OC[[email protected]@H]2O[[email protected]](O[[email protected]@H]3[[email protected]@H](O)[[email protected]](CO)O[[email protected]](O[[email protected]@H]4[[email protected]@H](OC5=CC6=C(O[[email protected]]7O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]7O)C=C(O)C=C6[O+]=C5C5=CC=C(O)C(O)=C5)O[[email protected]@H](COC(=O)\C=C\C5=CC=CC(O)=C5OC)[[email protected]](O)[[email protected]]4O)[[email protected]]3O)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)=C1-3.9476954094061256.6476886095022705Show Entry
Cyanidin 3-(feruloyl)(sinapoyl)-diglucoside-5-glucoside Not AvailablePHUB0004881155.31873768C54H59O28PolyphenolsFlavonoidsAnthocyaninsRBKRYOSBBLRFTC-JEPTWNFHSA-O3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium1156.0371.36e-01 g/l2.65-3.94InChI=1S/C54H58O28/c1-71-32-13-22(14-33(72-2)40(32)62)7-11-38(60)74-20-36-42(64)45(67)48(70)53(80-36)82-51-46(68)43(65)37(21-75-39(61)12-9-23-5-4-6-28(58)49(23)73-3)81-54(51)78-34-18-26-30(76-50(34)24-8-10-27(57)29(59)15-24)16-25(56)17-31(26)77-52-47(69)44(66)41(63)35(19-55)79-52/h4-18,35-37,41-48,51-55,63-70H,19-21H2,1-3H3,(H4-,56,57,58,59,60,62)/p+1/b12-9+/t35-,36-,37-,41-,42-,43-,44+,45+,46+,47-,48-,51-,52-,53+,54-/m0/s1COC1=CC(\C=C\C(=O)OC[[email protected]@H]2O[[email protected]](O[[email protected]@H]3[[email protected]@H](OC4=CC5=C(O[[email protected]]6O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)O[[email protected]@H](COC(=O)\C=C\C4=CC=CC(O)=C4OC)[[email protected]](O)[[email protected]]3O)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)=CC(OC)=C1O-3.6858604180656596.6469590458576535Show Entry
Cyanidin 3-(feruloyl)(sinapoyl)-triglucoside-5-glucoside Not AvailablePHUB0004891317.371561102C60H69O33PolyphenolsFlavonoidsAnthocyaninsXBPKDPGOFOEHAI-KJEJWVHFSA-O3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium1318.1783.99e-01 g/l2.02-3.53InChI=1S/C60H68O33/c1-80-33-13-23(14-34(81-2)42(33)69)7-11-40(67)83-21-38-44(71)48(75)51(78)58(90-38)92-55-46(73)37(20-62)89-59(52(55)79)93-56-49(76)45(72)39(22-84-41(68)12-9-24-5-4-6-29(65)53(24)82-3)91-60(56)87-35-18-27-31(85-54(35)25-8-10-28(64)30(66)15-25)16-26(63)17-32(27)86-57-50(77)47(74)43(70)36(19-61)88-57/h4-18,36-39,43-52,55-62,70-79H,19-22H2,1-3H3,(H4-,63,64,65,66,67,69)/p+1/b12-9+/t36-,37-,38-,39-,43-,44-,45-,46-,47+,48+,49+,50-,51-,52-,55+,56-,57-,58+,59+,60-/m0/s1COC1=CC(\C=C\C(=O)OC[[email protected]@H]2O[[email protected]](O[[email protected]@H]3[[email protected]@H](O)[[email protected]](CO)O[[email protected]](O[[email protected]@H]4[[email protected]@H](OC5=CC6=C(O[[email protected]]7O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]7O)C=C(O)C=C6[O+]=C5C5=CC=C(O)C(O)=C5)O[[email protected]@H](COC(=O)\C=C\C5=CC=CC(O)=C5OC)[[email protected]](O)[[email protected]]4O)[[email protected]]3O)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)=CC(OC)=C1O-3.9476954094061256.6469584058847495Show Entry
Cyanidin 3-(feruloyl)-diglucoside-5-glucoside Not AvailablePHUB000490949.260828878C43H49O24PolyphenolsFlavonoidsAnthocyaninsMXQBPHHMPLYOQG-YLILQDGXSA-O3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)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-ylium949.847.16e-01 g/l1.29-3.14InChI=1S/C43H48O24/c1-59-25-8-16(2-5-21(25)48)3-7-30(50)60-15-29-33(53)35(55)38(58)42(66-29)67-40-36(56)32(52)28(14-45)65-43(40)63-26-12-19-23(61-39(26)17-4-6-20(47)22(49)9-17)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28+,29+,31-,32+,33+,34+,35-,36-,37-,38+,40+,41-,42-,43+/m1/s1COC1=C(O)C=CC(\C=C\C(=O)OC[[email protected]@H]2O[[email protected]](O[[email protected]@H]3[[email protected]@H](OC4=CC5=C(O[[email protected]@H]6O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]6O)C=C(O)C=C5[O+]=C4C4=CC(O)=C(O)C=C4)O[[email protected]@H](CO)[[email protected]](O)[[email protected]]3O)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)=C1-3.6789468869085626.647928890681904Show Entry
Cyanidin 3-(feruloyl)-glucoside-5-glucoside Not AvailablePHUB000491787.208005456C37H39O19PolyphenolsFlavonoidsAnthocyaninsNDRLBVWGLKJENX-HCGPPBGESA-O2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium787.6992.35e-01 g/l2.03-3.55InChI=1S/C37H38O19/c1-50-24-8-15(2-5-20(24)41)3-7-28(43)51-14-27-30(45)32(47)34(49)37(56-27)54-25-12-18-22(52-35(25)16-4-6-19(40)21(42)9-16)10-17(39)11-23(18)53-36-33(48)31(46)29(44)26(13-38)55-36/h2-12,26-27,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1/t26-,27+,29-,30+,31+,32-,33-,34+,36-,37+/m1/s1COC1=C(O)C=CC(\C=C\C(=O)OC[[email protected]@H]2O[[email protected]](OC3=CC4=C(O[[email protected]@H]5O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)=C1-3.6789468869085626.647932115887678Show Entry
Cyanidin 3-(feruloyl)-triglucosides-5-glucoside Not AvailablePHUB0004921111.3136523C49H59O29PolyphenolsFlavonoidsAnthocyaninsJWFUYHYTGJFUCW-PHGZVPTQSA-O3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium1111.9812.61e+00 g/l0.64-2.64InChI=1S/C49H58O29/c1-68-42-17(3-2-4-22(42)55)6-8-31(57)69-16-30-34(60)38(64)45(78-48-41(67)44(35(61)29(15-52)75-48)77-47-40(66)37(63)33(59)28(14-51)74-47)49(76-30)72-26-12-20-24(70-43(26)18-5-7-21(54)23(56)9-18)10-19(53)11-25(20)71-46-39(65)36(62)32(58)27(13-50)73-46/h2-12,27-30,32-41,44-52,58-67H,13-16H2,1H3,(H3-,53,54,55,56)/p+1/b8-6+/t27-,28-,29-,30-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,44+,45-,46-,47+,48+,49-/m0/s1COC1=C(O)C=CC=C1\C=C\C(=O)OC[[email protected]@H]1O[[email protected]](OC2=CC3=C(O[[email protected]]4O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[[email protected]@H](O[[email protected]]2O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O[[email protected]]3O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]3O)[[email protected]@H]2O)[[email protected]](O)[[email protected]]1O-3.68586041893780136.647950109474194Show Entry
Cyanidin 3-(p-coumaroyl)-diglucoside-5-glucoside Not AvailablePHUB000493919.250264194C42H47O23PolyphenolsFlavonoidsAnthocyaninsYIQGOIVRQGYHKC-QNUABCLLSA-O3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)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-ylium919.8147.80e-01 g/l1.19-3.09InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1/t26-,27+,28+,30-,31+,32+,33+,34-,35-,36-,37+,39+,40-,41-,42+/m1/s1OC[[email protected]]1O[[email protected]@H](OC2=C3C=C(O[[email protected]]4O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]4O[[email protected]]4O[[email protected]@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-3.6789468869085626.647419935028555Show Entry
Cyanidin 3-(sinapoyl)(sinapoyl)-diglucoside-5-glucoside Not AvailablePHUB0004941185.329302364C55H61O29PolyphenolsFlavonoidsAnthocyaninsLQGKYRAQWXZSQJ-VCMFALRXSA-O3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium1186.0631.36e-01 g/l2.75-3.95InChI=1S/C55H60O29/c1-72-29-10-7-23(51(75-4)44(29)66)8-12-39(61)77-21-37-43(65)47(69)52(84-54-49(71)46(68)42(64)36(82-54)20-76-38(60)11-5-22-13-32(73-2)40(62)33(14-22)74-3)55(83-37)80-34-18-26-30(78-50(34)24-6-9-27(58)28(59)15-24)16-25(57)17-31(26)79-53-48(70)45(67)41(63)35(19-56)81-53/h5-18,35-37,41-43,45-49,52-56,63-65,67-71H,19-21H2,1-4H3,(H4-,57,58,59,60,62,66)/p+1/b12-8+/t35-,36-,37-,41-,42-,43-,45+,46+,47+,48-,49-,52-,53-,54+,55-/m0/s1COC1=CC=C(\C=C\C(=O)OC[[email protected]@H]2O[[email protected]](OC3=CC4=C(O[[email protected]]5O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[[email protected]@H](O[[email protected]]3O[[email protected]@H](COC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]3O)[[email protected]](O)[[email protected]]2O)C(OC)=C1O-3.6858604180656596.6461922602129535Show Entry
Cyanidin 3-(sinapoyl)-diglucoside-5-glucoside Not AvailablePHUB000495979.271393562C44H51O25PolyphenolsFlavonoidsAnthocyaninsKHCIHWRSUJQREL-HMBDQTPVSA-O3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)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-ylium979.8666.64e-01 g/l1.29-3.18InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)36(56)39(59)43(68-29)69-41-37(57)33(53)28(14-46)67-44(41)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1/t27-,28+,29+,32-,33+,34+,35+,36-,37-,38-,39+,41+,42-,43-,44+/m1/s1COC1=CC(\C=C\C(=O)OC[[email protected]@H]2O[[email protected]](O[[email protected]@H]3[[email protected]@H](OC4=CC5=C(O[[email protected]@H]6O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]6O)C=C(O)C=C5[O+]=C4C4=CC(O)=C(O)C=C4)O[[email protected]@H](CO)[[email protected]](O)[[email protected]]3O)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)=CC(OC)=C1O-3.6789468869085626.647198283294131Show Entry
Cyanidin 3-(sinapoyl)-glucoside-5-glucoside Not AvailablePHUB000496817.21857014C38H41O20PolyphenolsFlavonoidsAnthocyaninsOIMSOHQKVWQFBN-CQGDMFOASA-O2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium817.7252.26e-01 g/l2.01-3.58InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-21(54-36(25)16-4-5-19(41)20(42)9-16)10-17(40)11-22(18)55-37-34(49)32(47)30(45)26(13-39)57-37/h3-12,26-27,30-35,37-39,45-50H,13-14H2,1-2H3,(H3-,40,41,42,43,44)/p+1/t26-,27+,30-,31+,32+,33-,34-,35+,37-,38+/m1/s1COC1=CC(\C=C\C(=O)OC[[email protected]@H]2O[[email protected]](OC3=CC4=C(O[[email protected]@H]5O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)=CC(OC)=C1O-3.6789468869085626.647201503078723Show Entry
Cyanidin 3-(sinapoyl)-triglucoside-5-glucoside Not AvailablePHUB0004971141.324216984C50H61O30PolyphenolsFlavonoidsAnthocyaninsPSXOXXIHLFWCTA-MIAYFPRTSA-O3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium1142.0072.46e+00 g/l0.74-2.68InChI=1S/C50H60O30/c1-69-23-7-4-17(44(70-2)35(23)61)5-8-31(57)71-16-30-34(60)38(64)41(67)48(78-30)79-45-36(62)29(15-53)76-49(42(45)68)80-46-39(65)33(59)28(14-52)77-50(46)74-26-12-20-24(72-43(26)18-3-6-21(55)22(56)9-18)10-19(54)11-25(20)73-47-40(66)37(63)32(58)27(13-51)75-47/h3-12,27-30,32-34,36-42,45-53,58-60,62-68H,13-16H2,1-2H3,(H3-,54,55,56,61)/p+1/b8-5+/t27-,28-,29-,30-,32-,33-,34-,36-,37+,38+,39+,40-,41-,42-,45+,46-,47-,48+,49+,50-/m0/s1COC1=CC=C(\C=C\C(=O)OC[[email protected]@H]2O[[email protected]](O[[email protected]@H]3[[email protected]@H](O)[[email protected]](CO)O[[email protected]](O[[email protected]@H]4[[email protected]@H](OC5=CC6=C(O[[email protected]]7O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]7O)C=C(O)C=C6[O+]=C5C5=CC=C(O)C(O)=C5)O[[email protected]@H](CO)[[email protected]](O)[[email protected]]4O)[[email protected]]3O)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)C(OC)=C1O-3.6858411932316556.647181574865453Show Entry
Cyanidin 3,5-O-diglucoside Not AvailablePHUB000498611.160661338C27H31O16PolyphenolsFlavonoidsAnthocyaninsCyanidin 3-O-glucoside-5-O-glucoside; CyaninRDFLLVCQYHQOBU-JWMMVEERNA-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=1/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+/s2OC[[email protected]]1O[[email protected]@H](OC2=CC(O)=CC3=C2C=C(O[[email protected]]2O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-3.6483954110345166.648193800752229Pomegranate juicePeonidin 3-glucosideShow Entry
Cyanidin 3-O-arabinoside Not AvailablePHUB000499419.097273232C20H19O10PolyphenolsFlavonoidsAnthocyaninsKUCVMQMKRICXJC-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[[email protected]]1CO[[email protected]](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[[email protected]](O)[[email protected]]1O-3.52659856908344036.388332879836749American cranberry / Cranberry juiceShow Entry
Cyanidin 3-O-diglucoside Not AvailablePHUB000500611.160661338C27H31O16PolyphenolsFlavonoidsAnthocyaninsSXYMMDGPXYVCER-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[[email protected]@H]1O[[email protected]](O[[email protected]@H]2[[email protected]@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[[email protected]@H](CO)[[email protected]](O)[[email protected]]2O)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-3.648692264801956.388326655813534Show Entry
Cyanidin 3-O-diglucoside-5-O-glucoside Not AvailablePHUB000501773.21348476C33H41O21PolyphenolsFlavonoidsAnthocyaninsLOXRHOFBKUTJEZ-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[[email protected]@H]1O[[email protected]](O[[email protected]@H]2[[email protected]@H](OC3=CC4=C(O[[email protected]@H]5O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[[email protected]@H](CO)[[email protected]](O)[[email protected]]2O)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-3.67862284411839956.648190543120489Show Entry
Cyanidin 3-O-galactoside Not AvailablePHUB000502449.107837916C21H21O11PolyphenolsFlavonoidsAnthocyaninsRKWHWFONKJEUEF-OASTTYIBNA-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=1/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-/s2OC[[email protected]@H]1O[[email protected]](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[[email protected]@H](O)[[email protected]](O)[[email protected]@H]1O-2.98109237992802626.388329617449456American cranberry / Apple / Cranberry juice / StrawberryShow Entry
Cyanidin 3-O-glucoside Not AvailablePHUB000503449.107837916C21H21O11PolyphenolsFlavonoidsAnthocyaninsKuromaninRKWHWFONKJEUEF-UNJWAJPSSA-O2-(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[[email protected]@H]1O[[email protected]](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-2.98109237992802626.388329617449456Blackberry / Lettuce / Olive, black / Pomegranate juice / 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-sulfateShow Entry
Cyanidin 3-O-rutinoside Not AvailablePHUB000504595.165746718C27H31O15PolyphenolsFlavonoidsAnthocyaninsCyanidin 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[[email protected]](OCC2O[[email protected]](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(O)C(O)[[email protected]]2O)C(O)[[email protected]](O)[[email protected]@H]1O-3.6764969324490436.3883291566430795Blackberry / Olive, black / Strawberry / Sweet cherryIsopeonidin 3-rutinoside / Peonidin 3-rutinosideShow Entry
Pelargonidin Not AvailablePHUB000505306.0295012C15H11ClO5PolyphenolsFlavonoidsAnthocyaninsYPVZJXMTXCOTJN-UHFFFAOYSA-N3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium chloride306.73.10e-02 g/l2.94-4.00InChI=1S/C15H10O5.ClH/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);1H[Cl-].OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O-5.58018485847596156.0316862465563394Strawberry3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid / 4-(1-Carboxyphenyl)beta-D-glucuronic acidShow Entry
Pelargonidin 3-O-glucoside Not AvailablePHUB000506433.112923296C21H21O10PolyphenolsFlavonoidsAnthocyaninsABVCUBUIXWJYSE-UNJWAJPSSA-O5,7-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[[email protected]@H]1O[[email protected]](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[[email protected]@H](O)[[email protected]](O)[[email protected]]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 sulfateShow Entry
1,2,2'-Triferuloylgentiobiose Not AvailablePHUB000507870.258243881C42H46O20PolyphenolsPhenolic acidsHydroxycinnamic acidsKHUQBGCNTVZZRF-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 AvailablePHUB000508960.289937934C45H52O23PolyphenolsPhenolic acidsHydroxycinnamic acidsHVHNDGOZMSAQDC-SRDSWEMONA-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=1/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 AvailablePHUB000509694.210899764C32H38O17PolyphenolsPhenolic acidsHydroxycinnamic acidsDTGPXHDRUSYIIK-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 AvailablePHUB000510930.27937325C44H50O22PolyphenolsPhenolic acidsHydroxycinnamic acidsAZUSMVXIHUPOCX-UQYOVKQCNA-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=1/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 AvailablePHUB000511754.232029132C34H42O19PolyphenolsPhenolic acidsHydroxycinnamic acidsMBGNTECDWBKCKH-KQQUZDAGNA-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=1/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 AvailablePHUB000512516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsYDDUMTOHNYZQPO-FCXRPNKRSA-N1,3-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-3.232562924817473.184533116763618Show Entry
1,5-Dicaffeoylquinic acid Not AvailablePHUB000513516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsYDDUMTOHNYZQPO-AOHQRWFOSA-N(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[[email protected]]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 artichokeShow Entry
1-O-Caffeoylquinic acid Not AvailablePHUB000514354.09508216C16H18O9PolyphenolsPhenolic acidsHydroxycinnamic acids1-Caffeoylquinic acid; Pseudochlorogenic acidGWTUHAXUUFROTF-DUXPYHPUSA-N1-{[(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-3.23184527696828863.2096099169934798Sweet cherryShow Entry
1-Sinapoyl-2,2'-diferuloylgentiobiose Not AvailablePHUB000515900.268808566C43H48O21PolyphenolsPhenolic acidsHydroxycinnamic acidsJULNRMTUIWVSQY-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 AvailablePHUB000516724.221464448C33H40O18PolyphenolsPhenolic acidsHydroxycinnamic acidsQYKVHEQRAXPEEL-XVYDYJIPNA-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=1/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 AvailablePHUB000517212.068473486C10H12O5PolyphenolsPhenolic acidsMiscellaneous phenolic acidsUTXNRISXYKZJTH-UHFFFAOYNA-N2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one212.2016.00e+00 g/l0.06-1.55InChI=1/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 AvailablePHUB000518922.184444744C33H42N6O21S2PolyphenolsPhenolic acidsHydroxycinnamic acidsGZSQKAREDMZRNC-LZCJLJQNNA-N2-{[(2E)-3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl})-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid922.841.65e-01 g/l-2.31-3.75InChI=1/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 AvailablePHUB000519578.433510348C38H58O4PolyphenolsPhenolic acidsHydroxycinnamic acidsNLHPCZDTMWKEFC-GZTJUZNOSA-N1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-tetradecahydro-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 AvailablePHUB000520576.417860283C38H56O4PolyphenolsPhenolic acidsHydroxycinnamic acidsSWIWTAJTJOYCTB-GZTJUZNOSA-N1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-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 AvailablePHUB000521576.417860283C38H56O4PolyphenolsPhenolic acidsHydroxycinnamic acidsDOIYKIUFHRPGDF-GZTJUZNOSA-N9a,11a-dimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-tetradecahydro-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 AvailablePHUB000522576.417860283C38H56O4PolyphenolsPhenolic acidsHydroxycinnamic acidsOZCGBWSNAGOZDD-GZTJUZNOSA-N1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-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 AvailablePHUB000523164.083729626C10H12O2PolyphenolsPhenolic acidsMiscellaneous phenolic acids2-Methoxy-5-prop-1-enylbenzeneLHJZSWVADJCBNI-ONEGZZNKSA-Nisochavibetol164.2041.48e+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 AvailablePHUB000524617.116288355C23H27N3O15SPolyphenolsPhenolic acidsHydroxycinnamic acidsFRUUTAANUZUTPG-QHHAFSJGNA-N2-{[(2E)-3-(2-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid617.542.91e-01 g/l-1.13-3.33InChI=1/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 AvailablePHUB000525516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsUFCLZKMFXSILNL-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 AvailablePHUB000526544.158076342C27H28O12PolyphenolsPhenolic acidsHydroxycinnamic acidsWCIDSNIXNCYSPH-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 acidPHUB000527168.042258738C8H8O4(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids(3,4-Dihydroxyphenyl)acetic acid; 3,4-Dihydroxyphenylacetic acid; 3,4-dihydroxyphenylethanoic acid; DOPAC; Dopacetic acid; Homoprotocatechuic acidCFFZDZCDUFSOFZ-UHFFFAOYSA-N102-32-93,4 dihydroxyphenylacetic 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 AvailablePHUB000528516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsKRZBCHWVBQOTNZ-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=C1-3.6040694695270163.2760207075026906Coffee / Globe artichokeShow Entry
3,5-Diferuloylquinic acid Not AvailablePHUB000529544.158076342C27H28O12PolyphenolsPhenolic acidsHydroxycinnamic acidsMOMSOBSYYRIFOP-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 Not AvailablePHUB000530354.09508216C16H18O9PolyphenolsPhenolic acidsHydroxycinnamic acids3-Caffeoylquinic acid; Neochlorogenic acidCWVRJTMFETXNAD-DUXPYHPUNA-Nchlorogenic acid354.3113.44e+00 g/l0.17-2.01InChI=1/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 / Coffee / Common cabbage / European plum / Kale / Sweet cherryShow Entry
3-Feruloylquinic acid Not AvailablePHUB000531368.110732224C17H20O9PolyphenolsPhenolic acidsHydroxycinnamic acidsRAGZUCNPTLULOL-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)=C1-3.23182398091540753.3306011433051217Apricot / CoffeeShow Entry
3-Methoxyacetophenone Not AvailablePHUB000532150.068079562C9H10O2PolyphenolsPhenolic acidsMiscellaneous phenolic acids1-(3-methoxyphenyl)-ethanone; 3-AcetylanisoleBAYUSCHCCGXLAY-UHFFFAOYSA-NM-methoxyacetophenone150.1771.05e+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 AvailablePHUB000533124.052429498C7H8O2PolyphenolsPhenolic acidsMiscellaneous phenolic acids3-Methyl-1,2-benzenediol; 3-Methyl-1,2-dihydroxybenzene; 3-Methylpyrocatechin; 3-Methylpyrocatechol; DihydroxytoluenePGSWEKYNAOWQDF-UHFFFAOYSA-N3-methyl-benzene-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 AvailablePHUB000534338.10016754C16H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsBMRSEYFENKXDIS-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-3.23182398091540753.359492048541407Apple / Blackcurrant / Brussel sprouts / Common cabbage / European plum / Kale / Sweet cherryShow Entry
3-Sinapoylquinic acid Not AvailablePHUB000535398.121296908C18H22O10PolyphenolsPhenolic acidsHydroxycinnamic acidsDTJWTKVKHOJHJK-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 AvailablePHUB000536516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsUFCLZKMFXSILNL-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 Not AvailablePHUB000537354.09508216C16H18O9PolyphenolsPhenolic acidsHydroxycinnamic acids4-Caffeoylquinic acid; Cryptochlorogenic acidGYFFKZTYYAFCTR-DUXPYHPUNA-N4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid354.3113.12e+00 g/l0.17-2.06InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1C(O)CC(O)(CC1O)C(O)=O-3.24616042730688433.3907295079782185Apple / Black tea / Coffee / Globe artichoke / TomatoShow Entry
4-Ethylcatechol Not AvailablePHUB000538138.068079562C8H10O2PolyphenolsPhenolic acidsMiscellaneous phenolic acids4-Ethyl-1,2-benzenediol; 4-Ethyl-1,2-dihydroxybenzene; 4-Ethylpyrocatechin; 4-EthylpyrocatecholHFLGBNBLMBSXEM-UHFFFAOYSA-N4-ethylcatechol138.1661.15e+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 AvailablePHUB000539152.083729626C9H12O2PolyphenolsPhenolic acidsMiscellaneous phenolic acidsCHWNEIVBYREQRF-UHFFFAOYSA-N4-ethylguaiacol152.1932.41e+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 AvailablePHUB000540122.073164942C8H10OPolyphenolsPhenolic acidsMiscellaneous phenolic acidsHXDOZKJGKXYMEW-UHFFFAOYSA-Nethylphenol122.1676.15e+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=C1-5.4395221618666210.319334469148892QuercetinShow Entry
4-Feruloylquinic acid Not AvailablePHUB000541368.110732224C17H20O9PolyphenolsPhenolic acidsHydroxycinnamic acidsVTMFDSJJVNQXLT-HWKANZRONA-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=1/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-3.24616042730688433.3901613220591775CoffeeShow Entry
p-Hydroxybenzaldehyde   4-HydroxybenzaldehydePHUB000542122.036779433C7H6O2(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids4-FormylphenolRGHHSNMVTDWUBI-UHFFFAOYSA-N123-08-0P-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 acidPHUB000543152.047344118C8H8O3(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids(4-Hydroxyphenyl)acetic acid; 2-(4'-Hydroxyphenyl)acetic acid; 4-Hydroxyphenylacetic acid; 4-hydroxyphenylethanoic acidXQXPVVBIMDBYFF-UHFFFAOYSA-N156-38-74-hydroxyphenylacetic 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 Not AvailablePHUB000544124.052429498C7H8O2PolyphenolsPhenolic acidsMiscellaneous phenolic acids4-Methyl-1,2-benzenediol; 4-Methyl-1,2-dihydroxybenzene; 4-Methylpyrocatechin; 4-Methylpyrocatechol; HomocatecholZBCATMYQYDCTIZ-UHFFFAOYSA-N4-methyl-1,2-benzenediol124.1393.79e+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 AvailablePHUB000545338.10016754C16H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsXWRHBGVVCOSNKO-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 AvailablePHUB000546398.121296908C18H22O10PolyphenolsPhenolic acidsHydroxycinnamic acidsWKRKXTOYTASIOP-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[[email protected]](O)(CC2O)C(O)=O)=CC(OC)=C1O-3.2461604273069093.379134653903912Show Entry
4-Vinylguaiacol Not AvailablePHUB000547150.068079562C9H10O2PolyphenolsPhenolic acidsMiscellaneous phenolic acidsYOMSJEATGXXYPX-UHFFFAOYSA-N2-methoxy-4-vinyl-phenol150.1777.42e+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)=C1-4.8937316876808910.034622277956638BeerShow Entry
4-Vinylphenol Not AvailablePHUB000548120.057514878C8H8OPolyphenolsPhenolic acidsMiscellaneous phenolic acidsFUGYGGDSWSUORM-UHFFFAOYSA-N4-vinylphenol120.1518.40e+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 AvailablePHUB000549242.094294311C15H14O3PolyphenolsPhenolic acidsMiscellaneous phenolic acidsWBBHYMRWGHBXLS-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 Not AvailablePHUB000550368.110732224C17H20O9PolyphenolsPhenolic acidsHydroxycinnamic acidsRAGZUCNPTLULOL-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)=C1-3.23182398091540753.3306011433051217CoffeeShow Entry
5-Heneicosylresorcinol 5-henicosylbenzene-1,3-diolPHUB000552404.365430786C27H48O2Miscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot 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 / Rye5-Heneicosylresorcinol glucuronideShow Entry
5-Heptadecenylresorcinol Not AvailablePHUB000553346.287180464C23H38O2Miscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot 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-diolPHUB000554348.302830528C23H40O2Miscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot 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)=C1-5.66505791604859259.359032641624808Show Entry
5-Nonadecenylresorcinol Not AvailablePHUB000555374.318480592C25H42O2Miscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-nonadec-1-enylbenzene-1,3-diolDELSXHKTDYFIOG-VHEBQXMUSA-N5-[(1E)-nonadec-1-en-1-yl]benzene-1,3-diol374.6099.78e-05 g/l9.42-6.58InChI=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/h18-22,26-27H,2-17H2,1H3/b19-18+CCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1-5.6776366696353059.17055910585695RyeShow Entry
5-Nonadecylresorcinol Not AvailablePHUB000556376.334130657C25H44O2Miscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-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 / Rye3-(3,5-Dihydroxyphenyl)propanoic acid / α-resorcylic acid / 5-n-nonadecylresorcinol glucuronide / 5-nonadecylresorcinol sulfateShow Entry
5-O-Caffeoylshikimic acid Not AvailablePHUB000557336.084517475C16H16O8PolyphenolsPhenolic acidsHydroxycinnamic acidsQMPHZIPNNJOWQI-DUXPYHPUNA-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=1/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 AvailablePHUB000558338.10016754C16H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsBMRSEYFENKXDIS-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-diolPHUB000559458.412380979C31H54O2Miscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableAlkylresorcinol 25:1VURYBPDWGJKISB-OCOZRVBESA-N5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diol458.7712.74e-05 g/l10.53-7.22InChI=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/h24-28,32-33H,2-23H2,1H3/b25-24+CCCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1-5.6776366696353059.17055910585695RyeShow Entry
5-Pentacosylresorcinol 5-pentacosylbenzene-1,3-diolPHUB000560460.428031043C31H56O2Miscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot 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 / RyeShow Entry
5-Pentadecylresorcinol 5-pentadecylbenzene-1,3-diolPHUB000561320.271530399C21H36O2Miscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot Available5-N-Pentadecylresorcinol; 5-Pentadecyl-1,3-benzenediol; Adipostatin A; CardolKVVSCMOUFCNCGX-UHFFFAOYSA-N3158-56-3cardol320.5173.83e-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 AvailablePHUB000562398.121296908C18H22O10PolyphenolsPhenolic acidsHydroxycinnamic acidsDTJWTKVKHOJHJK-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 Not AvailablePHUB000563430.38108085C29H50O2Miscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableMCDSNVQSEUOTPK-GHVJWSGMSA-N5-[(1E)-tricos-1-en-1-yl]benzene-1,3-diol430.7173.97e-05 g/l10.26-7.04InChI=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/h22-26,30-31H,2-21H2,1H3/b23-22+CCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1-5.6776366696353059.17055910585695Rye / Whole wheat breadShow Entry
5-Tricosylresorcinol 5-tricosylbenzene-1,3-diolPHUB000564432.396730914C29H52O2Miscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot 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 / Rye / Whole wheat breadShow Entry
Acetyl eugenol Not AvailablePHUB000565206.094294311C12H14O3PolyphenolsPhenolic acidsMiscellaneous phenolic acids4-Allyl-2-methoxyphenol acetate; Eugenol acetateSCCDQYPEOIRVGX-UHFFFAOYSA-Neugenyl 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 AvailablePHUB000566148.088815006C10H12OPolyphenolsPhenolic acidsMiscellaneous phenolic acids1-Methoxy-4-prop-1-enylbenzene; 4-Propenylanisole; IsoestragoleRUVINXPYWBROJD-ONEGZZNKSA-Nanethole148.2051.77e-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=C1-4.822404266999745Show Entry
Anisaldehyde (p-) Not AvailablePHUB000567136.052429498C8H8O2PolyphenolsPhenolic acidsMiscellaneous phenolic acids4-Methoxybenzoic aldehyde; Anisic aldehydeZRSNZINYAWTAHE-UHFFFAOYSA-Nanisaldehyde136.151.71e+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 AvailablePHUB000568272.089602855C12H16O7PolyphenolsPhenolic acidsMiscellaneous phenolic acidsHydroquinone-beta-D-glucopyranoside; Quinol beta-D-glucosideBJRNKVDFDLYUGJ-WLEIBRHLNA-Nβ-arbutin272.2533.91e+01 g/l-1.36-0.84InChI=1/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-/s2OC[[email protected]]1O[[email protected]@H](OC2=CC=C(O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.98109234368658269.820455894002922Pear / Sweet marjoram / Wheat germ / Whole wheat breadHydroquinone / Hydroquinone glucuronide / Hydroquinone sulfateShow Entry
Avenanthramide 2c Not AvailablePHUB000569315.074287143C16H13NO6PolyphenolsPhenolic acidsHydroxycinnamic acidsAvenanthramide C; N-[3',4'-Dihydroxy-(E)-cinnamoyl]-5-hydroxyanthranilic acidIDUUXROOZBOOPH-QHHAFSJGSA-Navenanthramide c315.2818.57e-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=C1-2.0322655369649123.307118911932904Show Entry
Avenanthramide 2f Not AvailablePHUB000570329.089937207C17H15NO6PolyphenolsPhenolic acidsHydroxycinnamic acidsAvenanthramide A1; Avenanthramide B; N-[4'-Hydroxy-3'-methoxy-(E)-cinnamoyl]-5-hydroxyanthranilic acidJXFZHMCSCYADIX-XVNBXDOJSA-Navenanthramide b329.3082.40e-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)=C1-2.0316727532511533.3071193313077383Show Entry
Avenanthramide 2p Not AvailablePHUB000571299.079372523C16H13NO5PolyphenolsPhenolic acidsHydroxycinnamic acidsAvenanthramide A; Avenanthramide A4; N-[4'-Hydroxy-(E)cinnamoyl]-5-hydroxyanthranilic acidQGUMNWHANDITDB-FPYGCLRLSA-Navenanthramide a299.2824.50e-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=C1-2.03155295039694653.3071191264897113Show Entry
Avenanthramide K Not AvailablePHUB000572315.074287143C16H13NO6PolyphenolsPhenolic acidsHydroxycinnamic acidsAVK; 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 AvailablePHUB000573386.10016754C20H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsJTHPLBUVRLOJBB-ZZXKWVIFNA-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=1/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 acidPHUB000574180.042258738C9H8O4(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-(3,4-dihydroxyphenyl)acrylic acid; 3,4-Dihydroxycinnamic acid; 3,4-Dihydroxyphenylpropenic acid; trans-caffeic acidQAIPRVGONGVQAS-DUXPYHPUSA-N331-39-53,4-dihydroxycinnamic 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 / 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 / Vanilloylglycine / 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 acidShow Entry
Caffeic acid 4-O-glucoside Not AvailablePHUB000575342.09508216C15H18O9PolyphenolsPhenolic acidsHydroxycinnamic acidsOHEYCHKLBCPRLZ-USGKOXOWNA-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=1/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-/s2OCC1O[[email protected]@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.98109235490384263.2708950275765813Show Entry
Caffeic acid ethyl ester Not AvailablePHUB000576208.073558866C11H12O4PolyphenolsPhenolic acidsHydroxycinnamic acidsEthyl 3,4-dihydroxycinnamate; Ethyl caffeateWDKYDMULARNCIS-GQCTYLIASA-Nethyl caffeate208.2138.10e-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 AvailablePHUB000577279.074287143C13H13NO6PolyphenolsPhenolic acidsHydroxycinnamic acidsN-[3',4'-Dihydroxy-(E)-cinnamoyl]-L-aspartic acidFKBRNPNAUOXZMQ-ZZXKWVIFNA-N2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid279.2484.21e-01 g/l1.13-2.82InChI=1/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 AvailablePHUB000578342.09508216C15H18O9PolyphenolsPhenolic acidsHydroxycinnamic acidsWQSDYZZEIBAPIN-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[[email protected]@H]1O[[email protected]](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-2.98109382202887659.207991379995423BlackcurrantShow Entry
Caffeoyl tartaric acid Not AvailablePHUB000579312.048131966C13H12O9PolyphenolsPhenolic acidsHydroxycinnamic acidsCaftaric 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[[email protected]@H]([[email protected]](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O-4.34561299554123352.9580286110976193Show Entry
Caftaric acid Not AvailablePHUB000580312.048131966C13H12O9PolyphenolsPhenolic acidsHydroxycinnamic acids2-O-Caffeoyltartaric acidSWGKAHCIOQPKFW-DUXPYHPUNA-N2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid312.238.16e-01 g/l1.68-2.58InChI=1/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 AvailablePHUB000581576.417860283C38H56O4PolyphenolsPhenolic acidsHydroxycinnamic acidsSWIWTAJTJOYCTB-GZTJUZNOSA-N1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-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 AvailablePHUB000582302.260965715C21H34OPolyphenolsPhenolic acidsMiscellaneous phenolic acidsAnacardol; GinkgolYLKVIMNNMLKUGJ-FPLPWBNLSA-Ncardanol monoene302.5023.38e-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   1,2-dihydroxybenzenePHUB000583110.036779433C6H6O2(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids1,2-Dihydroxybenzene; benzene-1,2-diol; brenzcatechin; Hydroxyphenol; PyrocatecholYCIMNLLNPGFGHC-UHFFFAOYSA-N120-80-9catechol110.1127.50e+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 AvailablePHUB000584474.07982602C22H18O12PolyphenolsPhenolic acidsHydroxycinnamic acidsDicaffeoyl tartaric acidYDDGKXBLOXEEMN-AWVUMMQMNA-Nchicoric acid474.3744.30e-02 g/l3.48-4.04InChI=1/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-/s2OC(=O)[[email protected]@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)[[email protected]](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O-6.28376252589069752.7169409199418117Show Entry
5-O-Caffeoylquinic acid Not AvailablePHUB000585354.09508216C16H18O9PolyphenolsPhenolic acidsHydroxycinnamic acids5-Caffeoylquinic acid; Chlorogenic acidCWVRJTMFETXNAD-DUXPYHPUNA-Nchlorogenic acid354.3113.44e+00 g/l0.17-2.01InChI=1/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 / Coumaric acid (m-) / Dihydrocaffeic acid / Ferulic acid / Hippuric acid / Isoferulic acidShow Entry
Cinnamic acid   Cinnamic acidPHUB000586148.052429498C9H8O2(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-Prenylacrylic acid; trans-cinnamic acidWBYWAXJHAXSJNI-VOTSOKGWSA-N621-82-9cinnamic 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 / StrawberryShow Entry
Cinnamoyl glucose Not AvailablePHUB000587310.10525292C15H18O7PolyphenolsPhenolic acidsHydroxycinnamic acidsPOOVYWIYTSHEES-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[[email protected]@H]1O[[email protected]](O)[[email protected]@H](OC(=O)\C=C\C2=CC=CC=C2)[[email protected]](O)[[email protected]]1O-2.98107985282480411.30168425282899Show Entry
Coumaric acid (m-)   3'-hydroxycinnamic acid PHUB000588164.047344118C9H8O3(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-(3-hydroxyphenyl)acrylic acid; 3-coumaric acid; 3-Hydroxycinnamic acid; trans-3-coumaric acidKKSDGJDHHZEWEP-SNAWJCMRSA-N588-30-7m-coumaric 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 glucuronide (m-)Show Entry
Coumaric acid (o-)   2’-hydroxycinnamic acidPHUB000589164.047344118C9H8O3(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids2-Hydroxycinnamic acid; 3-(2-hydroxyphenyl)acrylic acid; trans-2-coumaric acid; trans-2-hydroxycinnamic acidPMOWTIHVNWZYFI-AATRIKPKSA-N614-60-8trans-2-hydroxycinnamic 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 acidPHUB000590164.047344118C9H8O3(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids(4-hydroxyphenyl)acrylic acid; 4-coumaric acid; 4-Hydroxycinnamic acid; p-coumaric acid; trans-4-hydroxycinnamic acidNGSWKAQJJWESNS-ZZXKWVIFSA-N501-98-4para-coumaric 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 sulfate (p-) / Coumaric acid sulfoglucuronide (p-) / Hippuric acid / Phloretic acid / p-Hydroxybenzoic acidShow Entry
Coumaric acid-4'-O-glucoside Not AvailablePHUB000591326.10016754C15H18O8PolyphenolsPhenolic acidsHydroxycinnamic acids4-hydroxy-cinnamic acid-4-O-glucoside; trans-Coumaric acid glucosideLJFYQZQUAULRDF-NRIFJCGZNA-NP-coumaric acid glucoside326.3015.08e+00 g/l-0.35-1.81InChI=1/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-/s2OC[[email protected]]1O[[email protected]@H](OC2=CC=C(\C=C\C(O)=O)C=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O-2.9810923436865063.531352886083869Show Entry
Coumaric acid ethyl ester (p-) Not AvailablePHUB000592192.078644246C11H12O3PolyphenolsPhenolic acidsHydroxycinnamic acidsZOQCEVXVQCPESC-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 AvailablePHUB000593326.10016754C15H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsDSNCQKUYZOSARM-UHWNEVGWNA-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=1/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+/s2OC[[email protected]@H]1O[[email protected]](OC(=O)\C=C\C2=CC=C(O)C=C2)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O-2.98109382202887659.397567602150882StrawberryShow Entry
Coumaroyl glycolic acid (p-) Not AvailablePHUB000594222.052823422C11H10O5PolyphenolsPhenolic acidsHydroxycinnamic acidsRMPWEBYRPJQKNT-ZZXKWVIFSA-N{[(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 AvailablePHUB000595280.058302726C13H12O7PolyphenolsPhenolic acidsHydroxycinnamic acidsQVPHNABUSKBIMG-ZZXKWVIFNA-N2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid280.2321.42e-01 g/l1.64-3.29InChI=1/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 AvailablePHUB000596296.053217346C13H12O8PolyphenolsPhenolic acidsHydroxycinnamic acidscoutaric acidINYJZRKTYXTZHP-ZZXKWVIFNA-Np-coutaric acid296.2318.63e-01 g/l1.49-2.54InChI=1/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 AvailablePHUB000597327.110672651C18H17NO5PolyphenolsPhenolic acidsHydroxycinnamic acidsDeoxyclovamide; N-[4'-Hydroxy-(E)-cinnamoyl]-L-tyrosineLEEDEKWKJVUWGA-BJMVGYQFNA-N3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid327.3362.43e-02 g/l2.35-4.13InChI=1/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=C1-0.69261636865485693.6323825558986464Show Entry
Coumaroylquinic acid (p-) Not AvailablePHUB000598338.10016754C16H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsXWRHBGVVCOSNKO-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[[email protected]]1CC(O)(C[[email protected]](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 AvailablePHUB000599212.068473486C10H12O5PolyphenolsPhenolic acidsMiscellaneous phenolic acidsZTBAPEIDNUHRNC-UHFFFAOYSA-Ndanielone212.2013.78e+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,5H2,1-2H3COC1=CC(=CC(OC)=C1O)C(=O)CO-3.3322995263493527.623166399673008Show Entry
5,5'-Diferulic acid Not AvailablePHUB000600386.10016754C20H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsLBQZVWQOPFFQJI-GGWOSOGESA-Ndiferulic 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 AvailablePHUB000601386.10016754C20H18O8PolyphenolsPhenolic acidsHydroxycinnamic acidsDEPVSDIYICBTJE-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 AvailablePHUB000602386.10016754C20H18O8PolyphenolsPhenolic acidsHydroxycinnamic acids8-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 AvailablePHUB000603516.126776213C25H24O12PolyphenolsPhenolic acidsHydroxycinnamic acidsYDDUMTOHNYZQPO-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[[email protected]]1C[[email protected]@](C[[email protected]](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[[email protected]@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 acidPHUB000604182.057908802C9H10O4(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-N1078-61-1dihydrocaffeic 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 acidPHUB000605166.062994182C9H10O3(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acids3-(4-Hydroxyphenyl)propanoic acid; 3-(4'-Hydroxyphenyl)propionic acid; 4-Hydroxy-dihydrocinnamic acid; Dihydro-p-coumaric acid; m-hydroxy-dihydrocinnamic acid; m-hydroxy-hydrocinnamic acid; p-HydroxyphenylpropanoateNMHMNPHRMNGLLB-UHFFFAOYSA-N501-97-3hydroxyphenyl propionic 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 AvailablePHUB000606164.083729626C10H12O2PolyphenolsPhenolic acidsMiscellaneous phenolic acids2-Methoxy-4-prop-2-enylbenzene; 4-Allylguaiacol; Eugenic acidRRAFCDWBNXTKKO-UHFFFAOYSA-Neugenol164.2041.44e+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 / Cloves / Coriander / Nutmeg / Sweet marjoramShow Entry
Ferulaldehyde Not AvailablePHUB000607178.062994182C10H10O3PolyphenolsPhenolic acidsMiscellaneous phenolic acids4-Hydroxy-3-methoxycinnamaldehyde; ConiferilaldehydeDKZBBWMURDFHNE-NSCUHMNNSA-Nconiferaldehyde178.1871.47e+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 acidPHUB000608194.057908802C10H10O4(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-N537-98-4ferulic 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 / Vanilloylglycine / Phloretic acid / p-Hydroxybenzoic acid / Protocatechuic acidShow Entry
Ferulic acid-4'-O-glucoside Not AvailablePHUB000609356.110732224C16H20O9PolyphenolsPhenolic acidsHydroxycinnamic acidstrans-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[[email protected]]2O[[email protected]@H](CO)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]2O)C=CC(\C=C\C(O)=O)=C1-2.98109235490720263.3812605349989755Show Entry
Feruloyl glucose Not AvailablePHUB000610356.110732224C16H20O9PolyphenolsPhenolic acidsHydroxycinnamic acidsADHNTNYEJYJUCU-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[[email protected]]2C(O)O[[email protected]](CO)[[email protected]@H](O)[[email protected]@H]2O)=C1-2.9810798528248049.852013844288805Show Entry
Feruloyl tartaric acid Not AvailablePHUB000611326.063782031C14H14O9PolyphenolsPhenolic acidsHydroxycinnamic acidsFertaric acidXIWXUSFCUBAMFH-SCBUBVSKSA-N(2S,3S)-trans-fertaric 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[[email protected]@H]([[email protected]](O)C(O)=O)C(O)=O)=C1-4.34561299554123352.951276504214371Show Entry
Gallic aldehyde Not AvailablePHUB000612154.026608673C7H6O4PolyphenolsPhenolic acidsMiscellaneous phenolic acids3,4,5-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 AvailablePHUB000613140.047344118C7H8O3PolyphenolsPhenolic acidsMiscellaneous phenolic acids2,5-Dihydrobenzyl alcohol; Gentisin alcoholPUZSUVGRVHEUQO-UHFFFAOYSA-Ngentisyl alcohol140.1383.65e+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 AvailablePHUB000614292.167459253C17H24O4PolyphenolsPhenolic acidsMiscellaneous phenolic acidsPNKMFYBIRZAWQN-OWBHPGMISA-Ngingerdione292.3754.50e-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 AvailablePHUB000615356.162373873C21H24O5PolyphenolsPhenolic acidsMiscellaneous phenolic acidsFWDXZNKYDTXGOT-GQCTYLIASA-Ngingerenone A356.4183.60e-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 AvailablePHUB000616294.183109317C17H26O4PolyphenolsPhenolic acidsMiscellaneous phenolic acids5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-oneNLDDIKRKFXEWBK-YQTOOIBONA-Ngingerol294.3917.96e-02 g/l3.45-3.57InChI=1/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-/s2CCCCC[[email protected]](O)CC(=O)CCC1=CC=C(O)C(OC)=C1-2.76147217099182559.94587314690063Show Entry
Homovanillic acid   4'-hydroxy-3'-methoxyphenylacetic acidPHUB000617182.057908802C9H10O4(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-N306-08-1homovanillic 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-4.8925381760840463.7448569898637887Olive, black / Olive, greenShow Entry
Homoveratric acid 3,4-Dimethoxyphenylacetic acidPHUB000618196.073558866C10H12O4(Poly)phenol metabolitesPhenolic acid metabolitesPhenylacetic acids2-(3,4-dimethoxyphenyl)acetic acid; 3,4-Dimethoxybenzeneacetic acid; 3,4-Dimethoxyphenylacetic acidWUAXWQRULBZETB-UHFFFAOYSA-N3,4-dimethoxyphenylacetic 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-4.59257782613713153.861393687418164Show Entry
Hydroxycaffeic acid Not AvailablePHUB000619196.037173358C9H8O5PolyphenolsPhenolic acidsHydroxycinnamic acidsRHGWNBSOWGUGPA-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 AvailablePHUB000620514.147511657C26H26O11PolyphenolsPhenolic acidsHydroxycinnamic acidsKWDHTKPGVPXTCW-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[[email protected]]1(C[[email protected]@H](O)[[email protected]@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[[email protected]@H](C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O-3.21328300980530873.857039072417818Show Entry
Isoeugenol Not AvailablePHUB000621164.083729626C10H12O2PolyphenolsPhenolic acidsMiscellaneous phenolic acids4-PropenylguaiacolBJIOGJUNALELMI-ONEGZZNKSA-Nisoeugenol164.2041.36e+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 acidPHUB000622194.057908802C10H10O4(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acids3-(3-hydroxy-4-methoxyphenyl)acrylic acid; 3-hydroxy-4-methoxycinnamic acid; hesperetate; Hesperetic acidQURCVMIEKCOAJU-HWKANZROSA-N537-73-5isoferulic 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 acidShow Entry
Melilotic acid Not AvailablePHUB000623166.062994182C9H10O3PolyphenolsPhenolic acidsMiscellaneous phenolic acids3-(2-Hydroxyphenyl)propionic acid; Dihydro-o-coumaric acid; o-Hydrocoumaric acidCJBDUOMQLFKVQC-UHFFFAOYSA-Nmelilotic 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 AvailablePHUB000624166.062994182C9H10O3PolyphenolsPhenolic acidsMiscellaneous phenolic acidsDIWVBIXQCNRCFE-UHFFFAOYNA-Nmethoxyphenylacetic acid166.1761.06e+01 g/l0.77-1.20InChI=1/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 AvailablePHUB000625354.09508216C16H18O9PolyphenolsPhenolic acidsHydroxycinnamic acids3-Caffeoylquinic acidCWVRJTMFETXNAD-DUXPYHPUNA-Nchlorogenic acid354.3113.44e+00 g/l0.17-2.01InChI=1/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 AvailablePHUB000626166.062994182C9H10O3PolyphenolsPhenolic acidsMiscellaneous phenolic acids2'-Hydroxy-4'-methoxyacetophenoneUILPJVPSNHJFIK-UHFFFAOYSA-Npaeonol166.1762.98e+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 AvailablePHUB000627278.188194697C17H26O3PolyphenolsPhenolic acidsMiscellaneous phenolic acidsCZNLTCTYLMYLHL-UHFFFAOYSA-Nparadol278.3921.13e-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 AvailablePHUB000628122.073164942C8H10OPolyphenolsPhenolic acidsMiscellaneous phenolic acidsBenzyl alcohol; beta-HydroxyethylbenzeneWRMNZCZEMHIOCP-UHFFFAOYSA-N2-phenyl-ethanol122.1671.13e+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 AvailablePHUB000629284.104858995C17H16O4PolyphenolsPhenolic acidsMiscellaneous phenolic acidsSWUARLUWKZWEBQ-VQHVLOKHSA-Ncaffeic acid phenethyl ester284.3116.29e-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 AvailablePHUB000630248.104858995C14H16O4PolyphenolsPhenolic acidsMiscellaneous phenolic acidsTTYOHMFLCXENHR-GQCTYLIASA-Nprenyl caffeate248.2781.57e-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 AvailablePHUB000631138.031694053C7H6O3PolyphenolsPhenolic acidsMiscellaneous phenolic acids3,4-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-TrihydroxybenzenePHUB000632126.031694053C6H6O3(Poly)phenol metabolitesPhenolic acid metabolitesBenzoic and hippuric acids1,2,3-Benzenetriol; 1,2,3-benzoltriol; 1,2,3-trihydroxyphenol; Pyrogallic acidWQGWDDDVZFFDIG-UHFFFAOYSA-N87-66-1pyrogallol126.1115.18e+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 AvailablePHUB000633192.063388106C7H12O6PolyphenolsPhenolic acidsMiscellaneous phenolic acidsAAWZDTNXLSGCEK-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[[email protected]@](O)(C[[email protected]@H](O)[[email protected]]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 Not AvailablePHUB000634360.084517475C18H16O8PolyphenolsPhenolic acidsHydroxycinnamic acidsDOUMFZQKYFQNTF-GIZXNFQBSA-N(S)-rosmarinic 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)[[email protected]](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 / Mentha (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-sulfateShow Entry
Schottenol ferulate Not AvailablePHUB000635590.433510348C39H58O4PolyphenolsPhenolic acidsHydroxycinnamic acidsBGOCOVGWMXAQCQ-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,9bH,10H,11H-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[[email protected]@H](CC[[email protected]](C)[[email protected]@H]1CCC2C3=CCC4C[[email protected]@H](CC[[email protected]@]4(C)C3CC[[email protected]@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C-4.8888029160705859.86776438324966Show Entry
Shogaol ([6]-) Not AvailablePHUB000636276.172544633C17H24O3PolyphenolsPhenolic acidsMiscellaneous phenolic acidsOQWKEEOHDMUXEO-FPLPWBNLSA-Nshogaol276.3768.88e-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 AvailablePHUB000637208.073558866C11H12O4PolyphenolsPhenolic acidsMiscellaneous phenolic acidsCDICDSOGTRCHMG-ONEGZZNKSA-Nsinapyl aldehyde208.2136.79e-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-4.2447698390117048.935577431356307Show Entry
Sinapic acid Not AvailablePHUB000638224.068473486C11H12O5PolyphenolsPhenolic acidsHydroxycinnamic acids3,5-Dimethoxy-4-hydroxycinnamic acid; Sinapate; Sinapinic acid; Synapoic acidPCMORTLOPMLEFB-ONEGZZNKSA-Nsinapinate224.2126.31e-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 AvailablePHUB000639310.164899297C16H24NO5PolyphenolsPhenolic acidsHydroxycinnamic acids4-Hydroxy-3,5-dimethoxycinnamate choline; Sinapic acid choline esterHUJXHFRXWWGYQH-UHFFFAOYSA-Osinapine310.3691.41e-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 AvailablePHUB000640592.449160412C39H60O4Miscellaneous phytochemicalsNot AvailableNot AvailableRAKOKKNCCBUUMP-PSYAQTGMSA-N(1S,7R,9aR,11aS)-1-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-