1.0 2010-04-08 22:13:36 UTC 2025-11-19 02:10:28 UTC FDB018247 Isorhamnetin 3-(6''-malonylglucoside) Isolated from Pyrus communis (pear). Isorhamnetin 3-(6''-malonylglucoside) is found in pomes and pear. Isorhamnetin 3-(6-malonylglucoside) Isorhamnetin 3-O-(6-O-malonyl-b-D-glucopyranoside) C25H24O15 564.4491 564.111520098 3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 86555-37-5 COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30) QCPKSTMYFZPGOX-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'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Carboxylic acid esters Carboxylic acids Chromones Dicarboxylic acids and derivatives Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Chromone Dicarboxylic acid or derivatives Ether Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 1.29 ALOGPS logs -2.81 ALOGPS solubility 8.65e-01 g/l ALOGPS logp 0.33 ChemAxon pka_strongest_acidic 3.49 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid ChemAxon average_mass 564.4491 ChemAxon mono_mass 564.111520098 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 ChemAxon formula C25H24O15 ChemAxon inchi InChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30) ChemAxon inchikey QCPKSTMYFZPGOX-UHFFFAOYSA-N ChemAxon polar_surface_area 238.97 ChemAxon refractivity 129.25 ChemAxon polarizability 52.47 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 14 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 69927 Specdb::MsMs 69928 Specdb::MsMs 69929 Specdb::MsMs 128313 Specdb::MsMs 128314 Specdb::MsMs 128315 Specdb::MsMs 2304702 Specdb::MsMs 2304703 Specdb::MsMs 2304704 Specdb::MsMs 2656999 Specdb::MsMs 2657000 Specdb::MsMs 2657001 Specdb::CMs 23831 Specdb::CMs 46082 Specdb::CMs 282070 Specdb::CMs 353231 Specdb::CMs 353232 Specdb::CMs 353233 Specdb::CMs 353234 Specdb::CMs 353235 Specdb::CMs 353236 Specdb::CMs 353237 Specdb::CMs 353238 Specdb::CMs 353239 Specdb::CMs 353240 Specdb::CMs 353241 Specdb::CMs 353242 Specdb::CMs 353243 Specdb::CMs 353244 Specdb::CMs 353245 Specdb::CMs 353246 Specdb::CMs 353247 Specdb::CMs 353248 Specdb::CMs 353249 Specdb::CMs 353250 Specdb::CMs 353251 Specdb::CMs 353252 HMDB38820 #<Reference:0x000055ce332f8990> Pear Type 1 specific Pyrus communis 23211 Pomes Unknown generic