1.0 2010-04-08 22:05:01 UTC 2025-11-18 22:32:00 UTC FDB001552 Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside Kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside 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. Thus, kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside is considered to be a flavonoid lipid molecule. Kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside can be found in cauliflower, which makes kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside a potential biomarker for the consumption of this food product. C42H46O24 934.806 934.237902361 (2S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (2S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 151649-65-9 [H]C(=C([H])C1=CC(O)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(OC2([H])[C@]([H])(OC3=C(OC4=CC(O[C@]5([H])O[C@@]([H])(CO)[C@@]([H])(O)C([H])(O)C5([H])O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC([H])(CO)[C@@]([H])(O)[C@]2([H])O)OC([H])(CO)[C@@]([H])(O)C1([H])O InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-3-5-17(46)6-4-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-2-15-1-7-19(47)20(48)9-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-2+/t23-,24?,25?,28+,29+,30+,32?,33?,34-,35?,38?,39?,40+,41-,42-/m0/s1 VJUZSHIQLQQUEB-XBEJPKJVSA-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-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Carbonyl compounds Catechols Chromones Cinnamic acid esters Coumaric acids and derivatives Disaccharides Enoate esters Fatty acid esters Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Flavone Flavonoid-3-o-glycoside Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid Flavones and Flavonols logp 0.65 ALOGPS logs -2.67 ALOGPS solubility 1.99e+00 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 7.08 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 934.806 ChemAxon mono_mass 934.237902361 ChemAxon smiles [H]C(=C([H])C1=CC(O)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(OC2([H])[C@]([H])(OC3=C(OC4=CC(O[C@]5([H])O[C@@]([H])(CO)[C@@]([H])(O)C([H])(O)C5([H])O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC([H])(CO)[C@@]([H])(O)[C@]2([H])O)OC([H])(CO)[C@@]([H])(O)C1([H])O ChemAxon formula C42H46O24 ChemAxon inchi InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-3-5-17(46)6-4-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-2-15-1-7-19(47)20(48)9-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-2+/t23-,24?,25?,28+,29+,30+,32?,33?,34-,35?,38?,39?,40+,41-,42-/m0/s1 ChemAxon inchikey VJUZSHIQLQQUEB-XBEJPKJVSA-N ChemAxon polar_surface_area 391.2 ChemAxon refractivity 215.38 ChemAxon polarizability 89.71 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 23 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47502 Specdb::MsMs 47503 Specdb::MsMs 47504 Specdb::MsMs 123261 Specdb::MsMs 123262 Specdb::MsMs 123263 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715