1.0 2019-10-15 19:54:49 UTC 2019-10-15 19:54:49 UTC FDB093608 3-(4-Hydroxyphenyl)propionic acid glucuronide C15H18O9 342.3 342.09508216 3-{4-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyloxy]phenyl}propanoic acid 3-{4-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyloxy]phenyl}propanoic acid [H][C@@]1(O)O[C@]([H])(C(=O)OC2=CC=C(CCC(O)=O)C=C2)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15(22)13-11(19)10(18)12(20)14(21)24-13/h1-2,4-5,10-14,18-21H,3,6H2,(H,16,17)/t10-,11-,12+,13-,14+/m0/s1 WALCYTHTBOWOFF-PDWCTOEPSA-N belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Glucuronic acid derivatives Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hemiacetals Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenol esters Phenoxy compounds Phenylpropanoic acids Polyols Pyrans Secondary alcohols 3-phenylpropanoic-acid Alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Glucuronic acid or derivatives Hemiacetal Hydrocarbon derivative Hydroxy acid Monocyclic benzene moiety Monosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol ester Phenoxy compound Polyol Pyran Secondary alcohol logp -0.86 ALOGPS logs -1.70 ALOGPS solubility 6.80e+00 g/l ALOGPS logp -0.73 ChemAxon pka_strongest_acidic 3.79 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{4-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyloxy]phenyl}propanoic acid ChemAxon average_mass 342.3 ChemAxon mono_mass 342.09508216 ChemAxon smiles [H][C@@]1(O)O[C@]([H])(C(=O)OC2=CC=C(CCC(O)=O)C=C2)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C15H18O9 ChemAxon inchi InChI=1S/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15(22)13-11(19)10(18)12(20)14(21)24-13/h1-2,4-5,10-14,18-21H,3,6H2,(H,16,17)/t10-,11-,12+,13-,14+/m0/s1 ChemAxon inchikey WALCYTHTBOWOFF-PDWCTOEPSA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 76.25 ChemAxon polarizability 33.16 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon FOBI:08680