Year: 2017

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…

Common NamelysoPC(6:0)DescriptionNot AvailableStructure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29207 (lysoPC(6:0))SynonymsValueSource1-Caproyl-sn-glycero-3-phosphocholineChEBILPC 6:0/0:0ChEBILPC(6:0/0:0)ChEBIPC(6:0/0:0)ChEBILysoPC a C6:0HMDBChemical FormliaC14H30NO7PAverage Molecliar Weight355.3643Monoisotopic Molecliar Weight355.175988831IUPAC Name(2-{[(2R)-3-(hexanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazaniumTraditional Name(2-{[(2R)-3-(hexanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazaniumCAS Registry NumberNot AvailableSMILES[H][C@@](O)(COC(=O)CCCCC)COP([O-])(=O)OCC[N+](C)(C)CInChI IdentifierInChI=1S/C14H30NO7P/c1-5-6-7-8-14(17)20-11-13(16)12-22-23(18,19)21-10-9-15(2,3)4/h13,16H,5-12H2,1-4H3/t13-/m1/s1InChI KeyWDNDPXJAUNUOFK-CYBMUJFWSA-NChemical TaxonomyDescriptionThis compound belongs…

Common NamelysoPC(28:0)DescriptionNot AvailableStructure MOLSDFPDBSMILESInChIStructure for HMDB29206 (lysoPC(28:0))SynonymsValueSourceLysoPC a C28:0HMDBChemical FormliaC36H74NO7PAverage Molecliar Weight663.949Monoisotopic Molecliar Weight663.520290239IUPAC Name(2-{[(2R)-2-hydroxy-3-(octacosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazaniumTraditional Name(2-{[(2R)-2-hydroxy-3-(octacosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazaniumCAS Registry NumberNot AvailableSMILES[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)CInChI IdentifierInChI=1S/C36H74NO7P/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/h35,38H,5-34H2,1-4H3/t35-/m1/s1InChI KeyVPAMUPUPKCTFGJ-PGUFJCEWSA-NChemical TaxonomyDescriptionThis compound belongs to the class of…

Common NamelysoPC(26:0)DescriptionNot AvailableStructure MOLSDFPDBSMILESInChIStructure for HMDB29205 (lysoPC(26:0))SynonymsValueSourceLysoPC a C26:0HMDBChemical FormliaC34H70NO7PAverage Molecliar Weight635.8959Monoisotopic Molecliar Weight635.488990111IUPAC Name(2-{[(2R)-3-(hexacosanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazaniumTraditional Name(2-{[(2R)-3-(hexacosanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazaniumCAS Registry NumberNot AvailableSMILES[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)CInChI IdentifierInChI=1S/C34H70NO7P/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/h33,36H,5-32H2,1-4H3/t33-/m1/s1InChI KeyWSDKRPCAPHRNNZ-MGBGTMOVSA-NChemical TaxonomyDescriptionThis compound belongs to the class of…

Common Namehesperetin-7-O-glucuronideDescriptionhesperetin-7-O-glucuronide is metabolite of the citrus fruit hesperitin. Structure MOLSDFPDBSMILESInChIStructure for HMDB29203 (hesperetin-7-O-glucuronide)SynonymsNot AvailableChemical FormliaC21H22O12Average Molecliar Weight466.3922Monoisotopic Molecliar Weight466.111126168IUPAC Name3,4,5-trihydroxy-6-{[8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy}oxane-2-carboxylic acidTraditional Name3,4,5-trihydroxy-6-{[8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy}oxane-2-carboxylic acidCAS Registry NumberNot AvailableSMILESCOC1=CC=C(C=C1O)C1COC2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1InChI IdentifierInChI=1S/C21H22O12/c1-29-12-3-2-8(4-10(12)22)14-7-30-18-11(23)5-9(6-13(18)32-14)31-21-17(26)15(24)16(25)19(33-21)20(27)28/h2-6,14-17,19,21-26H,7H2,1H3,(H,27,28)InChI KeyPLNORHFXCFFTRD-UHFFFAOYSA-NChemical TaxonomyDescriptionThis…