Year: 2017

Common NameUrolithin CDescriptionUrolithin C is a biomarker of nut consumption in urine.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29218 (Urolithin C)SynonymsValueSourceUrolithin-CHMDBChemical FormliaC13H8O5Average Molecliar Weight244.1996Monoisotopic Molecliar Weight244.037173366IUPAC Name3,8,9-trihydroxy-6H-benzo[c]chromen-6-oneTraditional Name3,8,9-trihydroxybenzo[c]chromen-6-oneCAS Registry NumberNot AvailableSMILESOC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1)C(=O)O2InChI…

Common NameTyrosine methylesterDescriptionNot AvailableStructure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29217 (Tyrosine methylester)SynonymsValueSource2-amino-3-(4-Hydroxy-phenyl)-propionic acid methyl esterChEBIL-Tyrosine methyl esterChEBITyr-omeChEBITyrosine methyl esterChEBI2-amino-3-(4-Hydroxy-phenyl)-propionate methyl esterGeneratorTyrosine methyl ester hydrochloride, (D)-isomerMeSHTyrosine methyl ester hydrochloride, (L)-isomerMeSHChemical FormliaC10H13NO3Average…

Common NameSM C16:1DescriptionNot AvailableStructure MOLSDFPDBSMILESInChIStructure for HMDB29216 (SM C16:1)SynonymsNot AvailableChemical FormliaC40H80N2O6PAverage Molecliar Weight716.0468Monoisotopic Molecliar Weight715.575399814IUPAC Name{[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acidTraditional Name[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy(2-(trimethylammonio)ethoxy)phosphinic acidCAS Registry NumberNot AvailableSMILESCCCCCCCC=CCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCInChI IdentifierInChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17-20,38-39,43H,6-16,21-37H2,1-5H3,(H-,41,44,45,46)/p+1/b19-17+,20-18+/t38-,39+/m0/s1InChI KeyZKIVREDSEABFBU-NDBDZNEVSA-OChemical TaxonomyDescriptionThis compound belongs to the class…

Common NameThoriumDescriptionThorium is a natural radioactive chemical element with the symbol Th and atomic number 90. In nature, virtually all thorium is found as thorium-232, and it decays by emitting…

Common NameQuercetin-4-glucuronideDescriptionQuercetin-4-glucuronide is found in fruits, a constituent of guava. It is a metabolite of the dietary flavonols found in urine.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29214 (Quercetin-4'-glucuronide)SynonymsValueSource2-Hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl beta-D-glucopyranosiduronic acidHMDBQuercetin…

Common NameQuercetin-3-glucuronideDescriptionQuercetin 3-glucuronide is a metabolite of the dietary flavonols found in plasma and urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29213 (Quercetin-3'-glucuronide)SynonymsValueSourceQuercetin-3'-O-glucuronideHMDBChemical FormliaC21H20O13Average Molecliar Weight480.3757Monoisotopic Molecliar Weight480.090390726IUPAC Name3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acidTraditional Name3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acidCAS Registry NumberNot…

Common NameQuercetin 3-O-glucuronideDescriptionQuercetin 3-O-glucuronide is a cocoa and tea metabolite in plasma and urine.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29212 (Quercetin 3-O-glucuronide)SynonymsValueSourceMiquelianinHMDBQuercetin 3-glucuronideHMDBQuercetin-3-glucuronidequercetin glucuronideHMDBQuercetin 3-O-beta-D-glucopyranosideMeSHQuercetin 3-O-beta-glucopyranosideMeSHQuercetin 3-O-glucopyranosideMeSHChemical FormliaC21H18O13Average Molecliar Weight478.3598Monoisotopic…

Common NamePeonidin-3-galactosideDescriptionPeonidin-3-galactoside is a metabolite of cranberryand blackcurrent. It is found in both plasma and urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29210 (Peonidin-3-galactoside)SynonymsValueSource2-(3-Methoxy-4-hydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium[chloride]HMDBPEONIDIN 3-galactosideHMDBPeonidin 3-O-beta-D-galactopyranosideHMDBPEONIDIN 3-O-beta-galactosideHMDBChemical FormliaC22H23ClO11Average Molecliar Weight498.864Monoisotopic Molecliar Weight498.092889285IUPAC Name2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ³-chromen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol chlorideTraditional…

Common Namenaringenin-7-O-glucuronideDescriptionNaringenin-7-O-glucuronide is an orange/orange juice metabolite in urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29209 (naringenin-7-O-glucuronide)SynonymsNot AvailableChemical FormliaC21H20O11Average Molecliar Weight448.3769Monoisotopic Molecliar Weight448.100561482IUPAC Name3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acidTraditional Name3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acidCAS Registry NumberNot AvailableSMILESOC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)OC(C1O)C(O)=OInChI IdentifierInChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)InChI KeyBDCRTIDKZGEVEN-UHFFFAOYSA-NChemical TaxonomyDescriptionThis compound…

Common Namenaringenin-4-O-glucuronideDescriptionNaringenin-4-O-glucuronide is an orange/orange juice metabolite in urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29208 (naringenin-4'-O-glucuronide)SynonymsNot AvailableChemical FormliaC21H20O11Average Molecliar Weight448.3769Monoisotopic Molecliar Weight448.100561482IUPAC Name(3S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidTraditional Name(3S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidCAS Registry NumberNot AvailableSMILESOC1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)OC([C@H]1O)C(O)=OInChI IdentifierInChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16?,17-,18+,19?,21+/m0/s1InChI KeyDFIUUCDSSKATFP-GUOJJKSBSA-NChemical TaxonomyDescriptionThis compound…