1.0 2019-10-15 20:23:49 UTC 2019-10-15 20:23:50 UTC FDB093630 3'-Methylepicatechin 4'-glucuronide C22H24O12 480.422 480.126776213 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-methoxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-methoxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid [H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1 InChI=1S/C22H24O12/c1-31-15-4-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)2-3-13(15)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1 OQBMUBCLLAWJHJ-FDRKUGEKSA-N belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Flavonoid 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'-O-methylated flavonoids 3-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Alkyl glycosides Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Catechins Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Pyrans Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 3-hydroxyflavonoid 3p-methoxyflavonoid-skeleton 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alkyl glycoside Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Catechin Chromane Ether Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Flavan Flavan-3-ol Flavonoid-4p-o-glucuronide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Methoxybenzene 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 ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol logp 0.23 ALOGPS logs -2.39 ALOGPS solubility 1.94e+00 g/l ALOGPS logp -0.0068 ChemAxon pka_strongest_acidic 3.11 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-methoxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 480.422 ChemAxon mono_mass 480.126776213 ChemAxon smiles [H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1 ChemAxon formula C22H24O12 ChemAxon inchi InChI=1S/C22H24O12/c1-31-15-4-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)2-3-13(15)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1 ChemAxon inchikey OQBMUBCLLAWJHJ-FDRKUGEKSA-N ChemAxon polar_surface_area 195.6 ChemAxon refractivity 110.49 ChemAxon polarizability 46.31 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon FOBI:08568