1.02019-10-16 14:35:28 UTC2019-10-16 14:35:28 UTCFDB093736N-(2-Hydroxyphenyl)acetamide glucuronideC13H15NO9329.261329.074681067(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid[H][C@@]1(OC2=CC=CC=C2NC(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])OInChI=1S/C13H15NO9/c15-7-8(16)10(11(18)19)23-12(9(7)17)22-6-4-2-1-3-5(6)14-13(20)21/h1-4,7-10,12,14-17H,(H,18,19)(H,20,21)/t7-,8?,9?,10-,12+/m0/s1PRQFWBNVZNICDN-JUSQZNFGSA-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-0.53logs-1.17solubility2.21e+01 g/llogp-0.57pka_strongest_acidic2.39pka_strongest_basic-1.5iupac(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidaverage_mass329.261mono_mass329.074681067smiles[H][C@@]1(OC2=CC=CC=C2NC(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])OformulaC13H15NO9inchiInChI=1S/C13H15NO9/c15-7-8(16)10(11(18)19)23-12(9(7)17)22-6-4-2-1-3-5(6)14-13(20)21/h1-4,7-10,12,14-17H,(H,18,19)(H,20,21)/t7-,8?,9?,10-,12+/m0/s1inchikeyPRQFWBNVZNICDN-JUSQZNFGSA-Npolar_surface_area165.78refractivity71.77polarizability29.68rotatable_bond_count4acceptor_count10donor_count6physiological_charge-2formal_charge0Specdb::MsMs2296406Specdb::MsMs2296407Specdb::MsMs2296408Specdb::MsMs2641858Specdb::MsMs2641859Specdb::MsMs2641860Specdb::CMs131408Specdb::CMs139142Specdb::CMs147651Specdb::CMs147653Specdb::CMs147655Specdb::CMs147657Specdb::CMs147659Specdb::CMs147661Specdb::CMs147663Specdb::CMs147665Specdb::CMs147666Specdb::CMs279629Specdb::NmrOneD75272Specdb::NmrOneD75273Specdb::NmrOneD75274Specdb::NmrOneD75275Specdb::NmrOneD75276Specdb::NmrOneD75277Specdb::NmrOneD75278Specdb::NmrOneD75279Specdb::NmrOneD75280Specdb::NmrOneD75281Specdb::NmrOneD75282Specdb::NmrOneD75283Specdb::NmrOneD75284Specdb::NmrOneD75285Specdb::NmrOneD75286Specdb::NmrOneD75287Specdb::NmrOneD75288Specdb::NmrOneD75289Specdb::NmrOneD75290Specdb::NmrOneD75291FOBI:030620