Year: 2017

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…

Common NameN-methylphenylalanineDescriptionnot foundStructure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29224 (N-methylphenylalanine)SynonymsNot AvailableChemical FormliaC10H13NO2Average Molecliar Weight179.2157Monoisotopic Molecliar Weight179.094628665IUPAC Name2-(methylamino)-3-phenylpropanoic acidTraditional NamephenylalaninenmethylCAS Registry NumberNot AvailableSMILESCNC(CC1=CC=CC=C1)C(O)=OInChI IdentifierInChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)InChI KeySCIFESDRCALIIM-UHFFFAOYSA-NChemical TaxonomyDescriptionThis compound belongs to the class…

Common Namealpha-MethylphenylalanineDescriptionAlpha-methylphenylalanine is a tyrosine hydroxylase inhibitor. It reduces the responses of heart to sympathomimetic amines and to adrenergic nerve stimliation.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29223 (alpha-Methylphenylalanine)SynonymsNot AvailableChemical FormliaC10H13NO2Average…

Common NameUrolithin A-3-O-glucuronideDescriptionUrolithin A glucuronide is a biomarker of nut consumption in urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29222 (Urolithin A-3-O-glucuronide)SynonymsValueSourceUrolithin a-O-glucuronideHMDBChemical FormliaC19H16O10Average Molecliar Weight404.3243Monoisotopic Molecliar Weight404.074346732IUPAC Name3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acidTraditional Name3,4,5-trihydroxy-6-({8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acidCAS Registry NumberNot…

Common NamelysoPC(28:1(5Z))DescriptionNot AvailableStructure MOLSDFPDBSMILESInChIStructure for HMDB29221 (lysoPC(28:1(5Z)))SynonymsValueSourceLysoPC a C28:1HMDBChemical FormliaC36H72NO7PAverage Molecliar Weight661.9331Monoisotopic Molecliar Weight661.504640175IUPAC Name(2-{[(2R)-2-hydroxy-3-[(5E)-octacos-5-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazaniumTraditional Name(2-{[(2R)-2-hydroxy-3-[(5E)-octacos-5-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazaniumCAS Registry NumberNot AvailableSMILESCCCCCCCCCCCCCCCCCCCCCCC=CCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)CInChI IdentifierInChI=1S/C36H72NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36(39)42-33-35(38)34-44-45(40,41)43-32-31-37(2,3)4/h26-27,35,38H,5-25,28-34H2,1-4H3/b27-26+/t35-/m1/s1InChI KeyVCXKVGMRVJRCIV-XRKADIMJSA-NChemical TaxonomyDescriptionThis compound belongs to the class of…

Common NamelysoPC(26:1(5Z))DescriptionNot AvailableStructure MOLSDFPDBSMILESInChIStructure for HMDB29220 (lysoPC(26:1(5Z)))SynonymsValueSourceLysoPC a C26:1HMDBChemical FormliaC34H68NO7PAverage Molecliar Weight633.88Monoisotopic Molecliar Weight633.473340047IUPAC Name(2-{[(2R)-3-[(5E)-hexacos-5-enoyloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazaniumTraditional Name(2-{[(2R)-3-[(5E)-hexacos-5-enoyloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazaniumCAS Registry NumberNot AvailableSMILESCCCCCCCCCCCCCCCCCCCCC=CCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)CInChI IdentifierInChI=1S/C34H68NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(37)40-31-33(36)32-42-43(38,39)41-30-29-35(2,3)4/h24-25,33,36H,5-23,26-32H2,1-4H3/b25-24+/t33-/m1/s1InChI KeyHHNUOPXCCKOIPL-VTFFUMFSSA-NChemical TaxonomyDescriptionThis compound belongs to the class of…

Common NameUrolithin DDescriptionUrolithin D is a biomarker of nut consumption in urine.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29219 (Urolithin D)SynonymsValueSourceUrolithin-DHMDBChemical FormliaC13H8O6Average Molecliar Weight260.199Monoisotopic Molecliar Weight260.032087988IUPAC Name3,4,8,9-tetrahydroxy-6H-benzo[c]chromen-6-oneTraditional Name3,4,8,9-tetrahydroxybenzo[c]chromen-6-oneCAS Registry NumberNot AvailableSMILESOC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=OInChI…