1.02010-04-08 22:04:28 UTC2019-11-26 02:54:33 UTCFDB000203Kaempferol 3-O-xylosyl-rutinosideKaempferol 3-o-xylosyl-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. Kaempferol 3-o-xylosyl-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-xylosyl-rutinoside can be found in common bean and green bean, which makes kaempferol 3-o-xylosyl-rutinoside a potential biomarker for the consumption of these food products. C33H40O19740.6593740.2163790983-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OInChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1UYVBMGULWGRDQT-VLYLGZBPSA-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-glycosidesOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavonoid glycosidesAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids4'-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsAcetalsBenzene and substituted derivativesChromonesFlavonesHeteroaromatic compoundsHydrocarbon derivativesO-glycosyl compoundsOligosaccharidesOrganic oxidesOxacyclic compoundsOxanesPolyolsPyranones and derivativesSecondary alcoholsVinylogous acids1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid4'-hydroxyflavonoid5-hydroxyflavonoid7-hydroxyflavonoidAcetalAlcoholAromatic heteropolycyclic compoundBenzenoidBenzopyranChromoneFlavoneFlavonoid-3-o-glycosideGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxyflavonoidMonocyclic benzene moietyO-glycosyl compoundOligosaccharideOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPolyolPyranPyranoneSecondary alcoholVinylogous acidlogp-0.12logs-2.08solubility6.09e+00 g/llogp-1.3pka_strongest_acidic6.43pka_strongest_basic-3.7iupac3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-oneaverage_mass740.6593mono_mass740.216379098smilesC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OformulaC33H40O19inchiInChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1inchikeyUYVBMGULWGRDQT-VLYLGZBPSA-Npolar_surface_area304.21refractivity169.03polarizability70.88rotatable_bond_count8acceptor_count19donor_count11physiological_charge-1formal_charge0Specdb::MsMs104055Specdb::MsMs104056Specdb::MsMs104057Specdb::MsMs170241Specdb::MsMs170242Specdb::MsMs170243Specdb::MsMs3596755Specdb::MsMs3596756Specdb::MsMs3596757Specdb::MsMs3596758Specdb::MsMs3596759Specdb::MsMs3596760Common beanType 1specificPhaseolus vulgaris38850.0360.0360000010.036000001mg/100 gGreen beanType 1specificPhaseolus vulgaris38850.0360.0360000010.036000001mg/100 g