1.0 2010-04-08 22:12:51 UTC 2025-11-19 01:52:16 UTC FDB017134 Quercetin 3-(2G-glucosylrutinoside) Isolated from Solanum tuberosum (potato) and Glycine max (soybean). Quercetin 3-(2G-glucosylrutinoside) is found in many foods, some of which are potato, soy bean, pulses, and alcoholic beverages. Quercetin 3-(2G-glucosylrutinoside) Rutin 2''-O-b-D-glucopyranoside C33H40O21 772.6581 772.206208342 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 55696-55-4 CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3 MNMUPTOJETVJCW-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 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Catechols Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols 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 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Chromone Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.54 ALOGPS logs -1.78 ALOGPS solubility 1.28e+01 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one ChemAxon average_mass 772.6581 ChemAxon mono_mass 772.206208342 ChemAxon smiles CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C33H40O21 ChemAxon inchi InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3 ChemAxon inchikey MNMUPTOJETVJCW-UHFFFAOYSA-N ChemAxon polar_surface_area 344.67 ChemAxon refractivity 172.56 ChemAxon polarizability 73.13 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 21 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 783745 Specdb::CMs 783746 Specdb::CMs 783747 Specdb::CMs 783748 Specdb::CMs 783749 Specdb::CMs 783750 Specdb::CMs 783751 Specdb::CMs 783752 Specdb::CMs 783753 Specdb::CMs 783754 Specdb::CMs 783755 Specdb::CMs 783756 Specdb::CMs 783757 Specdb::CMs 783758 Specdb::CMs 783759 Specdb::CMs 783760 Specdb::CMs 783761 Specdb::CMs 783762 Specdb::CMs 783763 Specdb::CMs 783764 Specdb::CMs 783765 Specdb::CMs 783766 Specdb::CMs 783767 Specdb::CMs 783768 Specdb::CMs 783769 Specdb::NmrOneD 24002 Specdb::NmrOneD 24003 Specdb::NmrOneD 24004 Specdb::NmrOneD 24005 Specdb::NmrOneD 24006 Specdb::NmrOneD 24007 Specdb::NmrOneD 24008 Specdb::NmrOneD 24009 Specdb::NmrOneD 24010 Specdb::NmrOneD 24011 Specdb::NmrOneD 24012 Specdb::NmrOneD 24013 Specdb::NmrOneD 24014 Specdb::NmrOneD 24015 Specdb::NmrOneD 24016 Specdb::NmrOneD 24017 Specdb::NmrOneD 24018 Specdb::NmrOneD 24019 Specdb::NmrOneD 24020 Specdb::NmrOneD 24021 Specdb::MsMs 66147 Specdb::MsMs 66148 Specdb::MsMs 66149 Specdb::MsMs 123636 Specdb::MsMs 123637 Specdb::MsMs 123638 Specdb::MsMs 2435032 Specdb::MsMs 2435033 Specdb::MsMs 2435034 Specdb::MsMs 2526738 Specdb::MsMs 2526739 Specdb::MsMs 2526740 HMDB37960 #<Reference:0x000055ce32a880a8> Alcoholic beverages Unknown generic Potato Type 1 specific Solanum tuberosum 4113 Pulses Unknown generic Soy bean Type 1 specific Glycine max 3847