1.02012-01-20 01:22:46 UTC2015-07-21 07:02:21 UTCFDB030006VanilloylglycineA polyphenol metabolite detected in biological fluids [PhenolExplorer]C10H11NO5225.198225.0637224672-{[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetic acid{[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetic acidCOC1=C(O)C=CC(=C1)C(O)=NCC(O)=OInChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)LOODYTDRRBLQNH-UHFFFAOYSA-N belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.Hippuric acidsOrganic compoundsBenzenoidsBenzene and substituted derivativesBenzoic acids and derivativesAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoidsAlkyl aryl ethersAnisolesBenzoyl derivativesCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMethoxybenzenesMethoxyphenolsMonocarboxylic acids and derivativesN-acyl-alpha amino acidsOrganic oxidesOrganonitrogen compoundsOrganopnictogen compoundsPhenoxy compoundsSecondary carboxylic acid amides1-hydroxy-2-unsubstituted benzenoidAlkyl aryl etherAlpha-amino acid or derivativesAnisoleAromatic homomonocyclic compoundBenzoylCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid derivativeEtherHippuric acidHydrocarbon derivativeMethoxybenzeneMethoxyphenolMonocarboxylic acid or derivativesN-acyl-alpha amino acid or derivativesN-acyl-alpha-amino acidOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPhenolPhenol etherPhenoxy compoundSecondary carboxylic acid amidelogp0.74logs-2.46solubility7.73e-01 g/llogp0.75pka_strongest_acidic3.22pka_strongest_basic1.37iupac2-{[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetic acidaverage_mass225.198mono_mass225.063722467smilesCOC1=C(O)C=CC(=C1)C(O)=NCC(O)=OformulaC10H11NO5inchiInChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)inchikeyLOODYTDRRBLQNH-UHFFFAOYSA-Npolar_surface_area99.35refractivity55.08polarizability21.53rotatable_bond_count4acceptor_count6donor_count3physiological_charge-1formal_charge0Specdb::CMs5903Specdb::CMs48012Specdb::CMs133782Specdb::CMs141516Specdb::MsMs241063Specdb::MsMs241064Specdb::MsMs241065Specdb::MsMs243118Specdb::MsMs243119Specdb::MsMs243120Specdb::MsMs3224317Specdb::MsMs3224318Specdb::MsMs3224319Specdb::MsMs3224320Specdb::MsMs3224321Specdb::MsMs3224322