1.02019-10-15 19:49:48 UTC2019-10-15 19:49:48 UTCFDB0935972-Hydroxyphenylacetic acid glucuronideC17H22O6322.357322.141638428(2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid(2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid[H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])CInChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1MLBYCKGONSBJSK-IYJSFKGYSA-N belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.Phenol ethersOrganic compoundsBenzenoidsPhenol ethersAromatic heteromonocyclic compoundsAcetalsCarbonyl compoundsCarboxylic acidsDicarboxylic acids and derivativesHydrocarbon derivativesOrganic oxidesOxacyclic compoundsOxanesPhenoxy compoundsPyransAcetalAromatic heteromonocyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeDicarboxylic acid or derivativesHydrocarbon derivativeMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenol etherPhenoxy compoundPyranlogp2.57logs-2.76solubility5.62e-01 g/llogp3.18pka_strongest_acidic3.48pka_strongest_basic-4.3iupac(2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acidaverage_mass322.357mono_mass322.141638428smiles[H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])CformulaC17H22O6inchiInChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1inchikeyMLBYCKGONSBJSK-IYJSFKGYSA-Npolar_surface_area93.06refractivity81.13polarizability33.23rotatable_bond_count5acceptor_count6donor_count2physiological_charge-2formal_charge0Specdb::CMs152917Specdb::MsMs2320883Specdb::MsMs2320884Specdb::MsMs2320885Specdb::MsMs2614276Specdb::MsMs2614277Specdb::MsMs2614278FOBI:030371