1.0 2010-04-08 22:04:28 UTC 2025-11-18 22:16:18 UTC FDB000188 Kaempferol 3-O-(6"-malonyl-glucoside) Kaempferol 3-o-(6"-malonyl-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-(6"-malonyl-glucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Kaempferol 3-o-(6"-malonyl-glucoside) can be found in endive and lettuce, which makes kaempferol 3-o-(6"-malonyl-glucoside) a potential biomarker for the consumption of these food products. C24H22O14 534.4231 534.100955412 3-{[(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]methoxy}-3-oxopropanoic acid 3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H]1O InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1 XEXCLTHHXIWUHO-UJKBSQBPSA-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-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Carboxylic acid esters Carboxylic acids Chromones Dicarboxylic acids and derivatives Flavones Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Chromone Dicarboxylic acid or derivatives Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 1.21 ALOGPS logs -2.81 ALOGPS solubility 8.22e-01 g/l ALOGPS logp 0.49 ChemAxon pka_strongest_acidic 3.49 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[(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]methoxy}-3-oxopropanoic acid ChemAxon average_mass 534.4231 ChemAxon mono_mass 534.100955412 ChemAxon smiles O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H]1O ChemAxon formula C24H22O14 ChemAxon inchi InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1 ChemAxon inchikey XEXCLTHHXIWUHO-UJKBSQBPSA-N ChemAxon polar_surface_area 229.74 ChemAxon refractivity 122.79 ChemAxon polarizability 49.69 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45411 Specdb::MsMs 45412 Specdb::MsMs 45413 Specdb::MsMs 126405 Specdb::MsMs 126406 Specdb::MsMs 126407 Specdb::MsMs 3596737 Specdb::MsMs 3596738 Specdb::MsMs 3596739 Specdb::MsMs 3596740 Specdb::MsMs 3596741 Specdb::MsMs 3596742 Endive Type 1 specific Cichorium endivia 114280 3.020087 3.706258655 2.333916187 mg/100 g Lettuce Type 1 specific Lactuca sativa 4236 0.0 0.0 0.0 mg/100 g