1.02010-04-08 22:04:28 UTC2019-11-26 02:54:33 UTCFDB000201Kaempferol 3-O-acetyl-glucosideKaempferol 3-o-acetyl-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. Kaempferol 3-o-acetyl-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-acetyl-glucoside can be found in common bean, green bean, and yellow wax bean, which makes kaempferol 3-o-acetyl-glucoside a potential biomarker for the consumption of these food products. C23H22O12490.4136490.111126168[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetateCC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OInChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1AKENCGNASJPQNR-LNNZMUSMSA-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 derivativesCarbonyl compoundsCarboxylic acid estersChromonesFlavonesHeteroaromatic compoundsHydrocarbon derivativesMonocarboxylic acids and derivativesMonosaccharidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPolyolsPyranones and derivativesSecondary alcoholsVinylogous acids1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid4'-hydroxyflavonoid5-hydroxyflavonoid7-hydroxyflavonoidAcetalAlcoholAromatic heteropolycyclic compoundBenzenoidBenzopyranCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterChromoneFlavoneFlavonoid-3-o-glycosideGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxyflavonoidMonocarboxylic acid or derivativesMonocyclic benzene moietyMonosaccharideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPolyolPyranPyranoneSecondary alcoholVinylogous acidlogp1.46logs-2.71solubility9.67e-01 g/llogp0.6pka_strongest_acidic6.43pka_strongest_basic-3.6iupac[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetateaverage_mass490.4136mono_mass490.111126168smilesCC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OformulaC23H22O12inchiInChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1inchikeyAKENCGNASJPQNR-LNNZMUSMSA-Npolar_surface_area192.44refractivity116.45polarizability46.67rotatable_bond_count6acceptor_count11donor_count6physiological_charge-1formal_charge0Specdb::MsMs110169Specdb::MsMs110170Specdb::MsMs110171Specdb::MsMs177780Specdb::MsMs177781Specdb::MsMs177782Specdb::MsMs3596743Specdb::MsMs3596744Specdb::MsMs3596745Specdb::MsMs3596746Specdb::MsMs3596747Specdb::MsMs3596748Common beanType 1specificPhaseolus vulgaris38858.98333316.3999996193.400000095mg/100 gGreen beanType 1specificPhaseolus vulgaris388516.416.39999961916.399999619mg/100 gYellow wax beanType 1specificPhaseolus vulgaris388516.416.39999961916.399999619mg/100 g