Year: 2017

Common Name5-HydroxysebacateDescription5-hydroxysebacate is a metabolite found in the urine of patients with peroxismal diseases.Structure MOLSDFPDBSMILESInChIStructure for HMDB29189 (5-Hydroxysebacate)SynonymsNot AvailableChemical FormliaC10H17O5Average Molecliar Weight217.239Monoisotopic Molecliar Weight217.107598654IUPAC Name9-carboxy-6-hydroxynonanoateTraditional Name9-carboxy-6-hydroxynonanoateCAS Registry NumberNot AvailableSMILESOC(CCCCC([O-])=O)CCCC(O)=OInChI IdentifierInChI=1S/C10H18O5/c11-8(5-3-7-10(14)15)4-1-2-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/p-1InChI…

Common Name5-Hydroxymethyl-2-furanoateDescription5-hydroxymethyl-2-furanoate excretion is increase with intake of chocolates, fruit juice, and intravenous perfusion.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29188 (5-Hydroxymethyl-2-furanoate)SynonymsNot AvailableChemical FormliaC6H5O4Average Molecliar Weight141.1015Monoisotopic Molecliar Weight141.018783648IUPAC Name5-(hydroxymethyl)furan-2-carboxylateTraditional Name5-hydroxymethyl-2-furoateCAS Registry…

Common Name5-(3,5)-Dihydroxyphenyl-gamma-valerolactoneDescription5-(3,5)-Dihydroxyphenyl-gamma-valerolactone is a metabolite of grape juice or grapeseed. It is found in urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)SynonymsNot AvailableChemical FormliaC11H14O4Average Molecliar Weight210.2265Monoisotopic Molecliar Weight210.089208936IUPAC Name5-[(5-hydroxyoxolan-2-yl)methyl]benzene-1,3-diolTraditional Name5-[(5-hydroxyoxolan-2-yl)methyl]benzene-1,3-diolCAS Registry NumberNot AvailableSMILESOC1CCC(CC2=CC(O)=CC(O)=C2)O1InChI…

Common Name5-(3,4-Dihydroxyphenyl)-gamma-valerolactoneDescription5-(3,4-dihydroxyphenyl)-gamma-valerolactone is a cocoa metabolite from gut microflora. It is found in urine.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29185 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone)SynonymsValueSource5-(3,4-Dihydroxybenzyl)dihydrofuran-2(3H)-oneHMDBdelta-(3,4-Dihydroxyphenyl)-gamma-valerolactoneMeSHChemical FormliaC11H12O4Average Molecliar Weight208.2106Monoisotopic Molecliar Weight208.073558872IUPAC Name5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-oneTraditional Name5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-oneCAS Registry NumberNot…

Common Name4-O-Methyl-(-)-epicatechin-7-O-sliphateDescription4-O-Methyl-(-)-epicatechin-7-O-sliphate is an urinary and gut-derived metabolite of epicatechin.Structure MOLSDFPDBSMILESInChIStructure for HMDB29184 (4'-O-Methyl-(-)-epicatechin-7-O-sliphate)SynonymsNot AvailableChemical FormliaC16H15O7SAverage Molecliar Weight351.351Monoisotopic Molecliar Weight351.053848524IUPAC Name(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-slifinateTraditional Name(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-slifinateCAS Registry NumberNot AvailableSMILESCOC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(=C2)S([O-])=OInChI IdentifierInChI=1S/C16H16O7S/c1-22-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(24(20)21)6-15(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/p-1/t13-,16-/m1/s1InChI KeyJENKBLJXTTYNTJ-CZUORRHYSA-MChemical TaxonomyDescriptionThis compound belongs…

Common Name4-O-methyl-(-)-epicatechin-7-O-beta-glucuronideDescription4-O-methyl-(-)-epicatechin-7-O-beta-glucuronide is a cocoa metabolite from gut microflora. It is found n urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29183 (4'-O-methyl-(-)-epicatechin-7-O-beta-glucuronide)SynonymsNot AvailableChemical FormliaC23H26O11Average Molecliar Weight478.4459Monoisotopic Molecliar Weight478.147511674IUPAC Name(3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidTraditional Name(3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidCAS Registry NumberNot…

Common Name4-O-Methyl-(-)-epicatechin-5-O-sliphateDescription4-O-Methyl-(-)-epicatechin-5-O-sliphate is an urinary and gut-derived metabolite of epicatechin.Structure MOLSDFPDBSMILESInChIStructure for HMDB29182 (4'-O-Methyl-(-)-epicatechin-5-O-sliphate)SynonymsNot AvailableChemical FormliaC16H15O7SAverage Molecliar Weight351.351Monoisotopic Molecliar Weight351.053848524IUPAC Name(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-slifinateTraditional Name(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-slifinateCAS Registry NumberNot AvailableSMILESCOC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(=CC(O)=C2)S([O-])=OInChI IdentifierInChI=1S/C16H16O7S/c1-22-13-3-2-8(4-11(13)18)16-12(19)7-10-14(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21)/p-1/t12-,16-/m1/s1InChI KeyHRNHDBYAOGNRGL-MLGOLLRUSA-MChemical TaxonomyDescriptionThis compound belongs…

Common Name4-O-methyl-(-)-epicatechin-5-O-beta-glucuronideDescription4-O-methyl-(-)-epicatechin-5-O-beta-glucuronide is a cocoa metabolite from gut microflora. It is found n urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)SynonymsNot AvailableChemical FormliaC23H26O11Average Molecliar Weight478.4459Monoisotopic Molecliar Weight478.147511674IUPAC Name(3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidTraditional Name(3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidCAS Registry NumberNot…

Common Name4-O-methyl-(-)-epicatechin-3-O-beta-glucuronideDescription4-O-methyl-(-)-epicatechin-3-O-beta-glucuronide is a cocoa metabolite from gut microflora. It is found n urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)SynonymsNot AvailableChemical FormliaC23H26O12Average Molecliar Weight494.4453Monoisotopic Molecliar Weight494.142426296IUPAC Name(3S,4S,6S)-3,4,5-trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy]oxane-2-carboxylic acidTraditional Name(3S,4S,6S)-3,4,5-trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy]oxane-2-carboxylic acidCAS Registry NumberNot…

Common Name4-O-methyl-(-)-epicatechinDescription4-O-methyl-(-)-epicatechin is an urinary and gut-derived metabolite of epicatechin.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29179 (4'-O-methyl-(-)-epicatechin)SynonymsNot AvailableChemical FormliaC16H16O6Average Molecliar Weight304.2946Monoisotopic Molecliar Weight304.094688244IUPAC Name(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolTraditional Name(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolCAS Registry NumberNot AvailableSMILESCOC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2InChI IdentifierInChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1InChI KeyZHDMPVIDHWJGTN-CZUORRHYSA-NChemical…