1.02010-04-08 22:04:29 UTC2019-11-26 02:54:34 UTCFDB000216Kaempferol 3,7,4'-O-triglucosideKaempferol 3,7,4'-o-triglucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3,7,4'-o-triglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3,7,4'-o-triglucoside can be found in saffron, which makes kaempferol 3,7,4'-o-triglucoside a potential biomarker for the consumption of this food product. C33H40O21772.6581772.2062083425-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-oneOC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1OInChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-11-3-1-10(2-4-11)29-30(54-33-28(47)25(44)21(40)17(9-36)53-33)22(41)18-13(37)5-12(6-14(18)50-29)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1GZKTYMIMRMNEII-GZIDCZEMSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.Flavonoid-7-O-glycosidesOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavonoid glycosidesAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids4'-hydroxyflavonoids5-hydroxyflavonoidsAcetalsBenzene and substituted derivativesCarbonic acid monoestersCarbonyl compoundsChromonesDisaccharidesFlavonesFlavonoid-3-O-glycosidesHeteroaromatic compoundsHydrocarbon derivativesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPhenolic glycosidesPolyolsPyranones and derivativesSecondary alcoholsVinylogous acids1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid4'-hydroxyflavonoid5-hydroxyflavonoidAcetalAlcoholAromatic heteropolycyclic compoundBenzenoidBenzopyranCarbonic acid derivativeCarbonic acid monoesterCarbonyl groupChromoneDisaccharideFlavoneFlavonoid-3-o-glycosideFlavonoid-7-o-glycosideGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxyflavonoidMonocyclic benzene moietyO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPhenolic glycosidePolyolPyranPyranoneSecondary alcoholVinylogous acidlogp-1.21logs-2.01solubility7.55e+00 g/llogp-4.4pka_strongest_acidic8.3pka_strongest_basic-3.6iupac5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-oneaverage_mass772.6581mono_mass772.206208342smilesOC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1OformulaC33H40O21inchiInChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-11-3-1-10(2-4-11)29-30(54-33-28(47)25(44)21(40)17(9-36)53-33)22(41)18-13(37)5-12(6-14(18)50-29)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1inchikeyGZKTYMIMRMNEII-GZIDCZEMSA-Npolar_surface_area344.67refractivity171.58polarizability74.04rotatable_bond_count10acceptor_count21donor_count13physiological_charge0formal_charge0Specdb::MsMs91383Specdb::MsMs91384Specdb::MsMs91385Specdb::MsMs154758Specdb::MsMs154759Specdb::MsMs154760Specdb::MsMs3596788Specdb::MsMs3596789Specdb::MsMs3596790Specdb::MsMs3596791Specdb::MsMs3596792Specdb::MsMs3596793SaffronType 1specificCrocus sativus82528103.923075103.923075358103.923075358mg/100 g