1.0 2010-04-08 22:12:51 UTC 2025-11-19 01:52:16 UTC FDB017130 Quercetin 3-rutinoside 4'-glucoside Quercetin 3-rutinoside 4'-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-rutinoside 4'-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-rutinoside 4'-glucoside can be found in sweet cherry, which makes quercetin 3-rutinoside 4'-glucoside a potential biomarker for the consumption of this food product. Quercetin 3-rutinoside 4'-glucoside Quercetin 3-rutinoside-4'-glucoside Rutin 4'-O-b-D-glucopyranoside C33H40O21 772.6581 772.206208342 5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one 89439-59-8 CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-11(35)6-15(18)50-29(30)10-2-3-14(12(36)4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3 VLWGTVNAOQPEJO-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-3-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 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Disaccharide Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.83 ALOGPS logs -1.97 ALOGPS solubility 8.20e+00 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 6.44 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one ChemAxon average_mass 772.6581 ChemAxon mono_mass 772.206208342 ChemAxon smiles CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C33H40O21 ChemAxon inchi InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-11(35)6-15(18)50-29(30)10-2-3-14(12(36)4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3 ChemAxon inchikey VLWGTVNAOQPEJO-UHFFFAOYSA-N ChemAxon polar_surface_area 344.67 ChemAxon refractivity 172.29 ChemAxon polarizability 73.4 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 21 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97716 Specdb::MsMs 97717 Specdb::MsMs 97718 Specdb::MsMs 162480 Specdb::MsMs 162481 Specdb::MsMs 162482 Specdb::MsMs 3606131 Specdb::MsMs 3606132 Specdb::MsMs 3606133 Specdb::MsMs 3606134 Specdb::MsMs 3606135 Specdb::MsMs 3606136 Sweet cherry Type 1 specific Prunus avium 42229