1.0 2019-10-15 19:35:30 UTC 2019-10-15 19:35:31 UTC FDB093583 Catechin 3-glucuronide C21H22O12 466.395 466.111126148 (2S,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 94495-57-5 [H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C21H22O12/c22-8-4-11(24)9-6-14(32-21-17(28)15(26)16(27)19(33-21)20(29)30)18(31-13(9)5-8)7-1-2-10(23)12(25)3-7/h1-5,14-19,21-28H,6H2,(H,29,30)/t14-,15-,16-,17+,18+,19-,21+/m0/s1 KZOBTPYFLMPYPM-UKDLGEHVSA-N belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Flavonoid-3-O-glucuronides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Benzene and substituted derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Catechins Catechols Flavonoid-3-O-glycosides Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Catechin Catechol Chromane Ether Flavan Flavan-3-ol Flavonoid-3-o-glucuronide Flavonoid-3-o-glycoside Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Secondary alcohol logp 0.91 ALOGPS logs -2.20 ALOGPS solubility 2.95e+00 g/l ALOGPS logp 0.34 ChemAxon pka_strongest_acidic 2.96 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 466.395 ChemAxon mono_mass 466.111126148 ChemAxon smiles [H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C21H22O12 ChemAxon inchi InChI=1S/C21H22O12/c22-8-4-11(24)9-6-14(32-21-17(28)15(26)16(27)19(33-21)20(29)30)18(31-13(9)5-8)7-1-2-10(23)12(25)3-7/h1-5,14-19,21-28H,6H2,(H,29,30)/t14-,15-,16-,17+,18+,19-,21+/m0/s1 ChemAxon inchikey KZOBTPYFLMPYPM-UKDLGEHVSA-N ChemAxon polar_surface_area 206.6 ChemAxon refractivity 106.28 ChemAxon polarizability 43.3 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 137258 Specdb::CMs 144992 Specdb::CMs 160089 Specdb::CMs 160091 Specdb::CMs 160093 Specdb::CMs 160095 Specdb::CMs 280277 Specdb::MsMs 2293272 Specdb::MsMs 2293273 Specdb::MsMs 2293274 Specdb::MsMs 2645451 Specdb::MsMs 2645452 Specdb::MsMs 2645453 FOBI:030464