1.0 2010-04-08 22:04:28 UTC 2025-11-18 22:16:19 UTC FDB000189 Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside Constituent of Ranunculus subgenus Batrachium species and red lettuce (Lactuca sativa) [CCD]. Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside is found in endive and lettuce. Quercetin 3-(6-malonylglucoside) 7-glucoside C30H32O20 712.5631 712.148693464 3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 194093-39-5 OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36) ZLQYEKDHCDLAGO-UHFFFAOYSA-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 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Benzene and substituted derivatives Carboxylic acid esters Carboxylic acids Catechols Chromones Dicarboxylic acids and derivatives Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols 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 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 Flavonoid-7-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 Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.01 ALOGPS logs -2.40 ALOGPS solubility 2.86e+00 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 3.49 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid ChemAxon average_mass 712.5631 ChemAxon mono_mass 712.148693464 ChemAxon smiles OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C30H32O20 ChemAxon inchi InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36) ChemAxon inchikey ZLQYEKDHCDLAGO-UHFFFAOYSA-N ChemAxon polar_surface_area 329.12 ChemAxon refractivity 156.92 ChemAxon polarizability 65.66 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 15222 Specdb::NmrOneD 15223 Specdb::NmrOneD 15224 Specdb::NmrOneD 15225 Specdb::NmrOneD 15226 Specdb::NmrOneD 15227 Specdb::NmrOneD 15228 Specdb::NmrOneD 15229 Specdb::NmrOneD 15230 Specdb::NmrOneD 15231 Specdb::NmrOneD 15232 Specdb::NmrOneD 15233 Specdb::NmrOneD 15234 Specdb::NmrOneD 15235 Specdb::NmrOneD 15236 Specdb::NmrOneD 15237 Specdb::NmrOneD 15238 Specdb::NmrOneD 15239 Specdb::NmrOneD 15240 Specdb::NmrOneD 15241 Specdb::MsMs 68034 Specdb::MsMs 68035 Specdb::MsMs 68036 Specdb::MsMs 125982 Specdb::MsMs 125983 Specdb::MsMs 125984 Specdb::MsMs 2248895 Specdb::MsMs 2249512 Specdb::MsMs 2250921 Specdb::MsMs 2251464 Specdb::MsMs 2701480 Specdb::MsMs 2701481 Specdb::MsMs 2701482 Specdb::MsMs 3007520 Specdb::MsMs 3007521 Specdb::MsMs 3007522 Specdb::CMs 757222 Specdb::CMs 757223 Specdb::CMs 757224 Specdb::CMs 757225 Specdb::CMs 757226 Specdb::CMs 757227 Specdb::CMs 757228 Specdb::CMs 757229 Specdb::CMs 757230 Specdb::CMs 757231 Specdb::CMs 757232 Specdb::CMs 757233 Specdb::CMs 757234 Specdb::CMs 757235 Specdb::CMs 757236 Specdb::CMs 757237 Specdb::CMs 757238 Specdb::CMs 757239 Specdb::CMs 757240 Specdb::CMs 757241 Specdb::CMs 757242 Specdb::CMs 757243 Specdb::CMs 757244 Specdb::CMs 757245 Specdb::CMs 757246 HMDB29270 Endive Type 1 specific Cichorium endivia 114280 0.0 0.0 0.0 mg/100 g Lettuce Type 1 specific Lactuca sativa 4236 0.19532 0.334834427 0.055805738 mg/100 g