1.0 2010-04-08 22:07:38 UTC 2019-11-26 03:01:40 UTC FDB007494 Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside can be found in broad bean, which makes quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside a potential biomarker for the consumption of this food product. C29H32O17 652.5542 652.163949598 [(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate [(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1 QBFLREGYLMFMCL-DAYMEKKUSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Catechols Chromones Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Flavone Flavonoid-3-o-glycoside Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.42 ALOGPS logs -2.55 ALOGPS solubility 1.84e+00 g/l ALOGPS logp -0.92 ChemAxon pka_strongest_acidic 8.11 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate ChemAxon average_mass 652.5542 ChemAxon mono_mass 652.163949598 ChemAxon smiles C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O ChemAxon formula C29H32O17 ChemAxon inchi InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1 ChemAxon inchikey QBFLREGYLMFMCL-DAYMEKKUSA-N ChemAxon polar_surface_area 271.59 ChemAxon refractivity 149.03 ChemAxon polarizability 62.82 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 94224 Specdb::MsMs 94225 Specdb::MsMs 94226 Specdb::MsMs 158229 Specdb::MsMs 158230 Specdb::MsMs 158231 Specdb::MsMs 3604070 Specdb::MsMs 3604071 Specdb::MsMs 3604072 Specdb::MsMs 3604073 Specdb::MsMs 3604074 Specdb::MsMs 3604075 Broad bean Type 1 specific Vicia faba 3906 36.35 36.35 36.35 mg/100 g