1.0 2019-10-16 14:28:21 UTC 2019-10-16 14:28:21 UTC FDB093716 Hesperetin 5-glucuronide C22H22O12 478.406 478.111126148 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid [H]C1(CC(=O)C2=C(O1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=CC(O)=C(OC)C=C1 InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1 CBVJYALZVWCCEC-WDXLFLMVSA-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-O-methylated flavonoids 7-hydroxyflavonoids Acetals Aldehydes Alkyl aryl ethers Anisoles Aryl alkyl ketones Beta hydroxy acids and derivatives Carboxylic acids Chromones Flavanones Hydrocarbon derivatives Methoxybenzenes Methoxyphenols 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 4p-methoxyflavonoid-skeleton 7-hydroxyflavonoid Acetal Alcohol Aldehyde Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromane Chromone Ether Flavan Flavanone Flavonoid-5-o-glucuronide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Ketone Methoxybenzene Methoxyphenol 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 Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol logp 0.74 ALOGPS logs -2.38 ALOGPS solubility 1.99e+00 g/l ALOGPS logp 0.08 ChemAxon pka_strongest_acidic 2.77 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 478.406 ChemAxon mono_mass 478.111126148 ChemAxon smiles [H]C1(CC(=O)C2=C(O1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=CC(O)=C(OC)C=C1 ChemAxon formula C22H22O12 ChemAxon inchi InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1 ChemAxon inchikey CBVJYALZVWCCEC-WDXLFLMVSA-N ChemAxon polar_surface_area 192.44 ChemAxon refractivity 109.76 ChemAxon polarizability 45.87 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 134072 Specdb::CMs 141806 Specdb::MsMs 2737744 Specdb::MsMs 2737745 Specdb::MsMs 2737746 Specdb::MsMs 2968512 Specdb::MsMs 2968513 Specdb::MsMs 2968514 FOBI:08676