Year: 2017

Common Name3-Hydroxyadipic acid 3,6-lactoneDescription3-hydroxyadipic acid 3,6-lactone is an urinary organic acid. Its level in urine is markedly increased during fasting and in some forms of dicarboxylic aciduria. (PMID: 2739576 )Structure…

Common Name3-Hydroxy-4-methoxymandelateDescription3-hydroxy-4-methoxymandelate is an urinary organic acid used to screen for inherited metabolic diseases.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29170 (3-Hydroxy-4-methoxymandelate)SynonymsNot AvailableChemical FormliaC9H10O5Average Molecliar Weight198.1727Monoisotopic Molecliar Weight198.05282343IUPAC Name(2R)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acidTraditional Name(R)-hydroxy(3-hydroxy-4-methoxyphenyl)acetic…

Common Name3-Hydroxy-2-methylglutarateDescriptionnot foundStructure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29169 (3-Hydroxy-2-methylglutarate)SynonymsValueSource3-Hydroxy-2-methylglutaric acidHMDBChemical FormliaC7H12O5Average Molecliar Weight176.1672Monoisotopic Molecliar Weight176.068473494IUPAC Name2-ethyl-3-hydroxypentanedioic acidTraditional Name2-ethyl-3-hydroxypentanedioic acidCAS Registry NumberNot AvailableSMILESCCC(C(O)CC(O)=O)C(O)=OInChI IdentifierInChI=1S/C7H12O5/c1-2-4(7(11)12)5(8)3-6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)InChI KeyWOBKEWPFNDXDDF-UHFFFAOYSA-NChemical TaxonomyDescriptionThis compound belongs to the…

Common Name3-Aminocaproic acidDescriptionnot foundStructure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29168 (3-Aminocaproic acid)SynonymsValueSource3-AminocaproateHMDBChemical FormliaC6H13NO2Average Molecliar Weight131.1729Monoisotopic Molecliar Weight131.094628665IUPAC Name3-aminohexanoic acidTraditional Name3-aminohexanoic acidCAS Registry NumberNot AvailableSMILESCCCC(N)CC(O)=OInChI IdentifierInChI=1S/C6H13NO2/c1-2-3-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)InChI KeyYIJFIIXHVSHQEN-UHFFFAOYSA-NChemical TaxonomyDescriptionThis compound belongs to…

Common Name2-Methyladipic acidDescriptionnot foundStructure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29167 (2-Methyladipic acid)SynonymsValueSource2-MethyladipateHMDB2-Methylhexanedioic acidHMDBChemical FormliaC7H12O4Average Molecliar Weight160.1678Monoisotopic Molecliar Weight160.073558872IUPAC Name2-methylhexanedioic acidTraditional Name2-methylhexanedioic acidCAS Registry Number626-70-0SMILESCC(CCCC(O)=O)C(O)=OInChI IdentifierInChI=1S/C7H12O4/c1-5(7(10)11)3-2-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)InChI KeyJZUMVFMLJGSMRF-UHFFFAOYSA-NChemical TaxonomyDescriptionThis compound belongs to…

Common Name2-Methyl-3-hydroxyvaleric acidDescription2-Methyl-3-hydroxyvaleric acid might be a urine target compound in maple Syrup urine disease.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29166 (2-Methyl-3-hydroxyvaleric acid)SynonymsValueSource2-Methyl-3-hydroxyvalerateHMDB3-Hydroxy-2-methylvalerateMeSHChemical FormliaC6H12O3Average Molecliar Weight132.1577Monoisotopic Molecliar Weight132.07864425IUPAC Name3-hydroxy-2-methylpentanoic acidTraditional…

Common Name1,3-DiacetylpropaneDescription1,3-Diacetylpropane is an acetylated polyamine that can be found in urine.Structure MOLSDF3D-SDFPDBSMILESInChI View 3D StructureStructure for HMDB29165 (1,3-Diacetylpropane)SynonymsNot AvailableChemical FormliaC7H12O2Average Molecliar Weight128.169Monoisotopic Molecliar Weight128.083729628IUPAC Nameheptane-2,6-dioneTraditional Nameheptane-2,6-dioneCAS Registry NumberNot AvailableSMILESCC(=O)CCCC(C)=OInChI…

Common Name(-)-epicatechin-3-O-glucuronideDescription(-)-Epicatechin-3-O-glucuronide is a cocoa metabolite from gut microflora. It is found in urine.Structure MOLSDFPDBSMILESInChIStructure for HMDB29164 ((-)-epicatechin-3'-O-glucuronide)SynonymsNot AvailableChemical FormliaC21H24O11Average Molecliar Weight452.4087Monoisotopic Molecliar Weight452.13186161IUPAC Name(3S)-2-(4-hydroxy-3-{[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolTraditional Name(3S)-2-(4-hydroxy-3-{[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolCAS Registry NumberNot AvailableSMILESOCC1OC(OC2=CC(=CC=C2O)C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1OInChI IdentifierInChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-3-8(1-2-11(15)24)20-13(26)6-10-12(25)4-9(23)5-14(10)30-20/h1-5,13,16-29H,6-7H2/t13-,16?,17+,18-,19-,20?,21?/m0/s1InChI…

Common NameGamma-glutamyl-Gamma-glutamateDescriptionGamma-glutamyl-Gamma-glutamate is a dipeptied compoosed of two gamma-glutamate residues. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or…

Common NameGamma-glutamyl-ValineDescriptionGamma-glutamyl-Valine is a dipeptide composed of gamma-glutamate and valine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or…