1.0 2019-10-15 19:50:23 UTC 2019-10-15 19:50:23 UTC FDB093599 2-Methylpyrogallol 1-glucuronide C13H16O9 316.262 316.079432095 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-methoxyphenoxy)oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-methoxyphenoxy)oxane-2-carboxylic acid [H][C@@]1(OC2=CC=CC(O)=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C13H16O9/c1-20-10-5(14)3-2-4-6(10)21-13-9(17)7(15)8(16)11(22-13)12(18)19/h2-4,7-9,11,13-17H,1H3,(H,18,19)/t7-,8-,9+,11-,13+/m0/s1 PCYIQKIPHUBFMX-JDQAZDLZSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyrans Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol logp -0.56 ALOGPS logs -1.07 ALOGPS solubility 2.71e+01 g/l ALOGPS logp -0.74 ChemAxon pka_strongest_acidic 3.06 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-methoxyphenoxy)oxane-2-carboxylic acid ChemAxon average_mass 316.262 ChemAxon mono_mass 316.079432095 ChemAxon smiles [H][C@@]1(OC2=CC=CC(O)=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C13H16O9 ChemAxon inchi InChI=1S/C13H16O9/c1-20-10-5(14)3-2-4-6(10)21-13-9(17)7(15)8(16)11(22-13)12(18)19/h2-4,7-9,11,13-17H,1H3,(H,18,19)/t7-,8-,9+,11-,13+/m0/s1 ChemAxon inchikey PCYIQKIPHUBFMX-JDQAZDLZSA-N ChemAxon polar_surface_area 145.91 ChemAxon refractivity 68.49 ChemAxon polarizability 28.93 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon FOBI:08697