1.0 2019-10-15 23:02:41 UTC 2019-10-15 23:02:42 UTC FDB093679 Catechol glucuronide C12H14O8 286.236 286.068867411 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid [H][C@@]1(OC2=CC=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1 ICPYZFZFSLTYID-GOVZDWNOSA-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrans Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid 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 -0.64 ALOGPS logs -0.95 ALOGPS solubility 3.20e+01 g/l ALOGPS logp -0.58 ChemAxon pka_strongest_acidic 3.15 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid ChemAxon average_mass 286.236 ChemAxon mono_mass 286.068867411 ChemAxon smiles [H][C@@]1(OC2=CC=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C12H14O8 ChemAxon inchi InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1 ChemAxon inchikey ICPYZFZFSLTYID-GOVZDWNOSA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 62.03 ChemAxon polarizability 26.03 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 135530 Specdb::CMs 143264 Specdb::MsMs 2676124 Specdb::MsMs 2676125 Specdb::MsMs 2676126 Specdb::MsMs 3029219 Specdb::MsMs 3029220 Specdb::MsMs 3029221 Specdb::NmrOneD 74172 Specdb::NmrOneD 74173 Specdb::NmrOneD 74174 Specdb::NmrOneD 74175 Specdb::NmrOneD 74176 Specdb::NmrOneD 74177 Specdb::NmrOneD 74178 Specdb::NmrOneD 74179 Specdb::NmrOneD 74180 Specdb::NmrOneD 74181 Specdb::NmrOneD 74182 Specdb::NmrOneD 74183 Specdb::NmrOneD 74184 Specdb::NmrOneD 74185 Specdb::NmrOneD 74186 Specdb::NmrOneD 74187 Specdb::NmrOneD 74188 Specdb::NmrOneD 74189 Specdb::NmrOneD 74190 Specdb::NmrOneD 74191 FOBI:030445