1.02019-10-16 14:32:43 UTC2019-10-16 14:32:43 UTCFDB093732Isovanillic acid glucuronideC14H16O10344.272344.074346715(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxybenzoyloxy)oxane-2-carboxylic acid(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxybenzoyloxy)oxane-2-carboxylic acid[H]C1(OC(=O)C2=CC(O)=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OInChI=1S/C14H16O10/c1-22-7-3-2-5(4-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)/t8-,9-,10+,11-,14?/m0/s1HATMKBLUSXVYDS-JLERCCTOSA-N belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.O-glucuronidesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbohydrates and carbohydrate conjugatesAromatic heteromonocyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsAcetalsAlkyl aryl ethersAnisolesBenzoyl derivativesBeta hydroxy acids and derivativesCarbonyl compoundsCarboxylic acid estersCarboxylic acidsDicarboxylic acids and derivativesHydrocarbon derivativesMethoxybenzenesMethoxyphenolsMonosaccharidesOrganic oxidesOxacyclic compoundsOxanesP-methoxybenzoic acids and derivativesPhenoxy compoundsPolyolsPyransSecondary alcoholsm-Hydroxybenzoic acid esters1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid1-o-glucuronideAcetalAlcoholAlkyl aryl etherAnisoleAromatic heteromonocyclic compoundBenzenoidBenzoate esterBenzoic acid or derivativesBenzoylBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterDicarboxylic acid or derivativesEtherHydrocarbon derivativeHydroxy acidM-hydroxybenzoic acid esterMethoxybenzeneMethoxyphenolMonocyclic benzene moietyMonosaccharideO-glucuronideOrganic oxideOrganoheterocyclic compoundOxacycleOxaneP-methoxybenzoic acid or derivativesPhenolPhenol etherPhenoxy compoundPolyolPyranSecondary alcohollogp-0.59logs-1.43solubility1.27e+01 g/llogp-0.58pka_strongest_acidic2.77pka_strongest_basic-3.7iupac(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxybenzoyloxy)oxane-2-carboxylic acidaverage_mass344.272mono_mass344.074346715smiles[H]C1(OC(=O)C2=CC(O)=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OformulaC14H16O10inchiInChI=1S/C14H16O10/c1-22-7-3-2-5(4-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)/t8-,9-,10+,11-,14?/m0/s1inchikeyHATMKBLUSXVYDS-JLERCCTOSA-Npolar_surface_area162.98refractivity74.06polarizability31.91rotatable_bond_count5acceptor_count9donor_count5physiological_charge-1formal_charge0Specdb::CMs134480Specdb::CMs142214Specdb::MsMs2688824Specdb::MsMs2688825Specdb::MsMs2688826Specdb::MsMs2993168Specdb::MsMs2993169Specdb::MsMs2993170Specdb::NmrOneD75252Specdb::NmrOneD75253Specdb::NmrOneD75254Specdb::NmrOneD75255Specdb::NmrOneD75256Specdb::NmrOneD75257Specdb::NmrOneD75258Specdb::NmrOneD75259Specdb::NmrOneD75260Specdb::NmrOneD75261Specdb::NmrOneD75262Specdb::NmrOneD75263Specdb::NmrOneD75264Specdb::NmrOneD75265Specdb::NmrOneD75266Specdb::NmrOneD75267Specdb::NmrOneD75268Specdb::NmrOneD75269Specdb::NmrOneD75270Specdb::NmrOneD75271FOBI:030347