1.0 2010-04-08 22:12:25 UTC 2019-11-26 03:13:11 UTC FDB016400 Quercetin 3-(6''-malonyl-glucoside) Isolated from Apocynum venetum and Salicornia europaea [CCD]. Quercetin 3-(6''-malonyl-glucoside) is found in endive, lettuce, and pear. 6''-O-Malonylisoquercitrin Quercetin 3-O-(6-O-malonyl-beta-D-glucoside) Quercetin 3-O-(6''-O-malonyl)-beta-D-glucoside Quercetin 3-O-(6"-malonyl-glucoside) Quercetin 3-O-malonylglucoside Quercetin-3-O-(6''-malonylglucoside) C24H22O15 550.4225 550.095870034 3-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 3-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 96862-01-0 OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1O InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30) NBQPHANHNTWDML-UHFFFAOYSA-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 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Carboxylic acid esters Carboxylic acids Catechols 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 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol 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 1.14 ALOGPS logs -2.68 ALOGPS solubility 1.16e+00 g/l ALOGPS logp 0.19 ChemAxon pka_strongest_acidic 3.49 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid ChemAxon average_mass 550.4225 ChemAxon mono_mass 550.095870034 ChemAxon smiles OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1O ChemAxon formula C24H22O15 ChemAxon inchi InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30) ChemAxon inchikey NBQPHANHNTWDML-UHFFFAOYSA-N ChemAxon polar_surface_area 249.97 ChemAxon refractivity 124.77 ChemAxon polarizability 50.08 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 54846 Specdb::MsMs 54847 Specdb::MsMs 54848 Specdb::MsMs 127599 Specdb::MsMs 127600 Specdb::MsMs 127601 Specdb::MsMs 2237151 Specdb::MsMs 2238378 Specdb::MsMs 2239181 Specdb::MsMs 2337565 Specdb::MsMs 2337566 Specdb::MsMs 2337567 Specdb::MsMs 2624342 Specdb::MsMs 2624343 Specdb::MsMs 2624344 Specdb::CMs 21039 Specdb::CMs 45349 Specdb::CMs 281712 Specdb::CMs 324381 Specdb::CMs 324382 Specdb::CMs 324383 Specdb::CMs 324384 Specdb::CMs 324385 Specdb::CMs 324386 Specdb::CMs 324387 Specdb::CMs 324388 Specdb::CMs 324389 Specdb::CMs 324390 Specdb::CMs 324391 Specdb::CMs 324392 Specdb::CMs 324393 Specdb::CMs 324394 Specdb::CMs 324395 Specdb::CMs 324396 Specdb::CMs 324397 Specdb::CMs 324398 Specdb::CMs 324399 Specdb::CMs 324400 Specdb::CMs 324401 Specdb::CMs 324402 HMDB37368 #<Reference:0x000055ce325c3e00> Endive Type 1 specific Cichorium endivia 114280 0.0 0.0 0.0 mg/100 g Lettuce Type 1 specific Lactuca sativa 4236 6.148648 10.44271493 1.85458058 mg/100 g Pear Type 1 specific Pyrus communis 23211