1.0 2010-04-08 22:06:46 UTC 2019-11-26 03:00:39 UTC FDB005614 Quercetin 3-O-beta-D-2-glucosyl-rutinoside Quercetin 3-o-beta-d-2-glucosyl-rutinoside 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-o-beta-d-2-glucosyl-rutinoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-beta-d-2-glucosyl-rutinoside can be found in soy bean, which makes quercetin 3-o-beta-d-2-glucosyl-rutinoside a potential biomarker for the consumption of this food product. C33H40O21 772.6581 772.206208342 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-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-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 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/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1 MNMUPTOJETVJCW-WHBTYZLHSA-N belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. Rotenones Organic compounds Phenylpropanoids and polyketides Isoflavonoids Rotenoids Aromatic heteropolycyclic compounds 2,2-dimethyl-1-benzopyrans 8-prenylated isoflavanones Alkyl aryl ethers Anisoles Aryl alkyl ketones Chromones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Pyranochromenes 1-benzopyran 2,2-dimethyl-1-benzopyran 8-prenylated isoflavanone Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Chromane Chromone Ether Hydrocarbon derivative Isoflavan Isoflavanone Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyranochromene Rotenone or derivatives Rotenoid flavonoids isoflavanones rotenones 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-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-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 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 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/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1 ChemAxon inchikey MNMUPTOJETVJCW-WHBTYZLHSA-N ChemAxon polar_surface_area 344.67 ChemAxon refractivity 172.56 ChemAxon polarizability 72.2 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 21 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 87285 Specdb::MsMs 87286 Specdb::MsMs 87287 Specdb::MsMs 149757 Specdb::MsMs 149758 Specdb::MsMs 149759 Specdb::MsMs 3601949 Specdb::MsMs 3601950 Specdb::MsMs 3601951 Specdb::MsMs 3601952 Specdb::MsMs 3601953 Specdb::MsMs 3601954 Soy bean Type 1 specific Glycine max 3847