1.0 2010-04-08 22:04:27 UTC 2019-11-26 02:54:32 UTC FDB000154 Quercetin 3-O-xylosyl-glucuronide Quercetin 3-o-xylosyl-glucuronide is a member of the class of compounds known as flavonoid-3-o-glucuronides. Flavonoid-3-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Quercetin 3-o-xylosyl-glucuronide is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-xylosyl-glucuronide can be found in a number of food items such as summer grape, common grape, rubus (blackberry, raspberry), and highbush blueberry, which makes quercetin 3-o-xylosyl-glucuronide a potential biomarker for the consumption of these food products. Quercetin 3-xylosylglucuronide C26H26O17 610.4744 610.116999406 (2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate (2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate 117-39-5 OC[C@H]1O[C@@H](OC(=O)[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-20,23,25-32,34-37H,6H2/t13-,15+,17+,18+,19-,20-,23+,25+,26-/m1/s1 DKHSNOLJPXJJMD-GQDNDFQBSA-N belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Flavonoid-3-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'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Catechols Chromones Disaccharides Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Tetrahydrofurans Vinylogous acids 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 Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Disaccharide Flavone Flavonoid-3-o-glucuronide Flavonoid-3-o-glycoside Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyran Pyranone Secondary alcohol Tetrahydrofuran Vinylogous acid logp 0.33 ALOGPS logs -2.05 ALOGPS solubility 5.45e+00 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate ChemAxon average_mass 610.4744 ChemAxon mono_mass 610.116999406 ChemAxon smiles OC[C@H]1O[C@@H](OC(=O)[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ChemAxon formula C26H26O17 ChemAxon inchi InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-20,23,25-32,34-37H,6H2/t13-,15+,17+,18+,19-,20-,23+,25+,26-/m1/s1 ChemAxon inchikey DKHSNOLJPXJJMD-GQDNDFQBSA-N ChemAxon polar_surface_area 282.59 ChemAxon refractivity 135.61 ChemAxon polarizability 54.99 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73461 Specdb::MsMs 73462 Specdb::MsMs 73463 Specdb::MsMs 132651 Specdb::MsMs 132652 Specdb::MsMs 132653 Specdb::MsMs 3596698 Specdb::MsMs 3596699 Specdb::MsMs 3596700 Specdb::MsMs 3596701 Specdb::MsMs 3596702 Specdb::MsMs 3596703 Blackberry Type 1 specific Rubus Common grape Type 1 specific Vitis vinifera 29760 0.0 0.0 0.0 mg/100 g Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 0.0 0.0 0.0 mg/100 g Red raspberry Type 1 specific Rubus idaeus 32247 0.241154 0.241153848 0.241153848 mg/100 g Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216 2.37 2.369999975 2.369999975 mg/100 g Summer grape Type 1 specific Vitis aestivalis 3605 0.0 0.0 0.0 mg/100 g