1.0 2019-10-15 23:08:50 UTC 2019-10-15 23:08:52 UTC FDB093699 Epicatechin 4'-glucuronide C21H22O12 466.395 466.111126148 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-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-hydroxy-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(O)=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/C21H22O12/c22-8-4-10(23)9-6-12(25)18(31-14(9)5-8)7-1-2-13(11(24)3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15+,16+,17-,18-,19+,21-/m1/s1 FXAMKGHSKXKNHR-CVPXIJHMSA-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'-hydroxyflavonoids 3-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Alkyl glycosides Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Catechins Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers 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 3-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alkyl glycoside 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 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 0.09 ALOGPS logs -2.25 ALOGPS solubility 2.65e+00 g/l ALOGPS logp -0.15 ChemAxon pka_strongest_acidic 3.02 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 466.395 ChemAxon mono_mass 466.111126148 ChemAxon smiles [H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=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 C21H22O12 ChemAxon inchi InChI=1S/C21H22O12/c22-8-4-10(23)9-6-12(25)18(31-14(9)5-8)7-1-2-13(11(24)3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15+,16+,17-,18-,19+,21-/m1/s1 ChemAxon inchikey FXAMKGHSKXKNHR-CVPXIJHMSA-N ChemAxon polar_surface_area 206.6 ChemAxon refractivity 106.01 ChemAxon polarizability 44.28 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 148021 Specdb::MsMs 2429242 Specdb::MsMs 2429243 Specdb::MsMs 2429244 Specdb::MsMs 2505593 Specdb::MsMs 2505594 Specdb::MsMs 2505595 Specdb::NmrOneD 74912 Specdb::NmrOneD 74913 Specdb::NmrOneD 74914 Specdb::NmrOneD 74915 Specdb::NmrOneD 74916 Specdb::NmrOneD 74917 Specdb::NmrOneD 74918 Specdb::NmrOneD 74919 Specdb::NmrOneD 74920 Specdb::NmrOneD 74921 Specdb::NmrOneD 74922 Specdb::NmrOneD 74923 Specdb::NmrOneD 74924 Specdb::NmrOneD 74925 Specdb::NmrOneD 74926 Specdb::NmrOneD 74927 Specdb::NmrOneD 74928 Specdb::NmrOneD 74929 Specdb::NmrOneD 74930 Specdb::NmrOneD 74931 FOBI:08649