1.0 2019-10-15 19:47:10 UTC 2019-10-15 19:47:10 UTC FDB093585 Catechin 3'-glucuronide C21H22O12 466.395 466.111126148 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(2R,3S)-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-5-[(2R,3S)-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@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C(O)C=C1 InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(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+/m0/s1 BUONZQIZWIITTB-FSDQAXRCSA-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 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Catechins 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 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 Chromane Ether Flavan Flavan-3-ol Flavonoid-3p-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 0.08 ALOGPS logs -2.21 ALOGPS solubility 2.89e+00 g/l ALOGPS logp -0.15 ChemAxon pka_strongest_acidic 3.01 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(2R,3S)-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@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C(O)C=C1 ChemAxon formula C21H22O12 ChemAxon inchi InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(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+/m0/s1 ChemAxon inchikey BUONZQIZWIITTB-FSDQAXRCSA-N ChemAxon polar_surface_area 206.6 ChemAxon refractivity 106.01 ChemAxon polarizability 43.69 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2296268 Specdb::MsMs 2296269 Specdb::MsMs 2296270 Specdb::MsMs 2643315 Specdb::MsMs 2643316 Specdb::MsMs 2643317 Specdb::CMs 133129 Specdb::CMs 140863 Specdb::CMs 159528 Specdb::CMs 159530 Specdb::CMs 159532 Specdb::CMs 280259 Specdb::NmrOneD 71432 Specdb::NmrOneD 71433 Specdb::NmrOneD 71434 Specdb::NmrOneD 71435 Specdb::NmrOneD 71436 Specdb::NmrOneD 71437 Specdb::NmrOneD 71438 Specdb::NmrOneD 71439 Specdb::NmrOneD 71440 Specdb::NmrOneD 71441 Specdb::NmrOneD 71442 Specdb::NmrOneD 71443 Specdb::NmrOneD 71444 Specdb::NmrOneD 71445 Specdb::NmrOneD 71446 Specdb::NmrOneD 71447 Specdb::NmrOneD 71448 Specdb::NmrOneD 71449 Specdb::NmrOneD 71450 Specdb::NmrOneD 71451 FOBI:030465