Year: 2017

Common NameN-[4-hydroxy-(E)-cinnamoyl]-L-aspartic acidDescriptionN-[4-hydroxy-(E)-cinnamoyl]-L-aspartic acid is a cocoa metabolite from gut microflora. It is found n urine.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29234 (N-[4'-hydroxy-(E)-cinnamoyl]-L-aspartic acid)SynonymsNot AvailableChemical FormliaC13H13NO6Average Molecliar Weight279.2454Monoisotopic Molecliar Weight279.074287153IUPAC…

Common Name3,4-Dihydroxyphenylvaleric acidDescription3,4-Dihydroxyphenylvaleric acid is a common gut metabolite of Polyphenols (Isoflavones).Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29233 (3,4-Dihydroxyphenylvaleric acid)SynonymsValueSource5-(3',4'-Dihydroxyphenyl)-valeric acidHMDBChemical FormliaC11H14O4Average Molecliar Weight210.2265Monoisotopic Molecliar Weight210.089208936IUPAC Name5-(3,4-dihydroxyphenyl)pentanoic acidTraditional Name5-(3,4-dihydroxyphenyl)pentanoic acidCAS…

Common Name3-HydroxyphenyllactateDescription3-hydroxyphenyllactate is a compound produced by gut (fecal fermentation) of tea or wine Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29232 (3-Hydroxyphenyllactate)SynonymsNot AvailableChemical FormliaC9H10O4Average Molecliar Weight182.1733Monoisotopic Molecliar Weight182.057908808IUPAC Name2,3-dihydroxy-3-phenylpropanoic acidTraditional…

Common Name3-Methyl-epicatechinDescription3-methyl-epicatechin is one of the cocoa and tea metabolites.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29231 (3-Methyl-epicatechin)SynonymsNot AvailableChemical FormliaC16H16O6Average Molecliar Weight304.2946Monoisotopic Molecliar Weight304.094688244IUPAC Name(2R,3R)-2-(3,4-dihydroxyphenyl)-3-methyl-3,4-dihydro-2H-1-benzopyran-3,5,7-triolTraditional Name(2R,3R)-2-(3,4-dihydroxyphenyl)-3-methyl-2,4-dihydro-1-benzopyran-3,5,7-triolCAS Registry NumberNot AvailableSMILESC[C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1InChI IdentifierInChI=1S/C16H16O6/c1-16(21)7-10-12(19)5-9(17)6-14(10)22-15(16)8-2-3-11(18)13(20)4-8/h2-6,15,17-21H,7H2,1H3/t15-,16-/m1/s1InChI KeyBBDWMQGDVLQOSW-HZPDHXFCSA-NChemical…

Common Name4-HydroxystachydrineDescription4-hydroxystachydrine is a biomarker of citrus consumption found in urine.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29230 (4-Hydroxystachydrine)SynonymsValueSource4-Hydroxy-stachydrineHMDBChemical FormliaC7H13NO3Average Molecliar Weight159.183Monoisotopic Molecliar Weight159.089543287IUPAC Name(2R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylateTraditional Name(2R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylateCAS Registry NumberNot AvailableSMILES[H]OC1C[C@H](C([O-])=O)[N+](C)(C)C1InChI IdentifierInChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m1/s1InChI KeyMUNWAHDYFVYIKH-PRJDIBJQSA-NChemical…

Common Name4-Methoxyphenylethanol slifateDescription4-methoxyphenylethanol slifate is an olive oil metabolite found in blood or urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29229 (4-Methoxyphenylethanol slifate)SynonymsNot AvailableChemical FormliaC9H12O6SAverage Molecliar Weight248.253Monoisotopic Molecliar Weight248.035458806IUPAC Name2-(4-methoxyphenyl)ethan-1-ol slifateTraditional Name2-(4-methoxyphenyl)ethanol slifateCAS Registry…

Common Name4-Methyl-epicatechinDescription4-methyl-epicatechin is a cocoa and Tea metabolite found in plasma.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29228 (4-Methyl-epicatechin)SynonymsNot AvailableChemical FormliaC16H16O6Average Molecliar Weight304.2946Monoisotopic Molecliar Weight304.094688244IUPAC Name(2R,3R)-2-(3,4-dihydroxyphenyl)-4-methyl-3,4-dihydro-2H-1-benzopyran-3,5,7-triolTraditional Name(2R,3R)-2-(3,4-dihydroxyphenyl)-4-methyl-3,4-dihydro-2H-1-benzopyran-3,5,7-triolCAS Registry NumberNot AvailableSMILESCC1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C(O)=C1InChI IdentifierInChI=1S/C16H16O6/c1-7-14-12(20)5-9(17)6-13(14)22-16(15(7)21)8-2-3-10(18)11(19)4-8/h2-7,15-21H,1H3/t7?,15-,16-/m1/s1InChI…

Common Name5-Hydroxy-3,3,4,7,8-pentamethoxyflavoneDescription5-hydroxy-3,3,4,7,8-pentamethoxyflavone is an orange/orange juice metabolite in urine.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)SynonymsValueSource8-O-MethylretusinChEMBLChemical FormliaC20H20O8Average Molecliar Weight388.368Monoisotopic Molecliar Weight388.115817616IUPAC Name2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-chromen-4-oneTraditional Name2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-oneCAS Registry NumberNot AvailableSMILESCOC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OInChI IdentifierInChI=1S/C20H20O8/c1-23-12-7-6-10(8-13(12)24-2)17-20(27-5)16(22)15-11(21)9-14(25-3)18(26-4)19(15)28-17/h6-9,21H,1-5H3InChI KeyNPMMYTVKEWLZKD-UHFFFAOYSA-NChemical TaxonomyDescriptionThis compound…

Common Name5-(3-Methoxy-4-hydroxyphenyl)-gamma-valerolactoneDescription5-(3-methoxy-4-hydroxyphenyl)-gamma-valerolactone is a cocoa metabolite from gut microflora. It is found in urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29226 (5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone)SynonymsValueSource3-Methoxy-4-hydroxyphenylvalerolactoneHMDBChemical FormliaC12H14O4Average Molecliar Weight222.2372Monoisotopic Molecliar Weight222.089208936IUPAC Name5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-oneTraditional Name5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-oneCAS Registry NumberNot AvailableSMILESCOC1=C(O)C=CC(CC2CCC(=O)O2)=C1InChI IdentifierInChI=1S/C12H14O4/c1-15-11-7-8(2-4-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3InChI KeyGCIFEQYZDROELP-UHFFFAOYSA-NChemical…

Common NameCoutaric acidDescriptionCoutaric acid is a fecal metabolite from grape juice. It may also be in urine. It is an ester formed from coumaric acid and tartaric acid.Structure MOLSDFPDBSMILESInChIStructure for…