1.0 2010-04-08 22:04:39 UTC 2020-02-24 19:10:10 UTC FDB000626 Formononetin 7-(6''-malonylglucoside) Isolated from leaves of Trifolium pratense (red clover). Formononetin 7-(6''-malonylglucoside) is found in many foods, some of which are herbs and spices, chickpea, pulses, and tea. 7-Hydroxy-4'-methoxyisoflavone 7-O-(6-O-malonyl-b-D-glucopyranoside) Formononetin 7-(6''-malonylglucoside) Formononetin 7-O-(6''-malonylglucoside) Formononetin 7-O-glucoside-6''-malonate C25H24O12 516.4509 516.126776232 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 34232-16-1 COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27) RDTAGQKYPGLCBK-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isoflavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 4'-O-methylisoflavones Acetals Alkyl aryl ethers Anisoles Carboxylic acid esters Carboxylic acids Chromones Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isoflavones Methoxybenzenes Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Pyranones and derivatives Secondary alcohols 1,3-dicarbonyl compound 1-benzopyran 4p-o-methylisoflavone 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 Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Isoflavone Isoflavonoid o-glycoside Isoflavonoid-7-o-glycoside Methoxybenzene Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Pyranone Secondary alcohol logp 0.97 ALOGPS logs -3.29 ALOGPS solubility 2.67e-01 g/l ALOGPS logp 0.94 ChemAxon pka_strongest_acidic 3.38 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid ChemAxon average_mass 516.4509 ChemAxon mono_mass 516.126776232 ChemAxon smiles COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O ChemAxon formula C25H24O12 ChemAxon inchi InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27) ChemAxon inchikey RDTAGQKYPGLCBK-UHFFFAOYSA-N ChemAxon polar_surface_area 178.28 ChemAxon refractivity 121.82 ChemAxon polarizability 50.39 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 11 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22328 Specdb::CMs 41402 Specdb::MsMs 92502 Specdb::MsMs 92503 Specdb::MsMs 92504 Specdb::MsMs 156135 Specdb::MsMs 156136 Specdb::MsMs 156137 Specdb::MsMs 2239853 Specdb::MsMs 2241843 Specdb::MsMs 2241908 Specdb::MsMs 2805948 Specdb::MsMs 2805949 Specdb::MsMs 2805950 Specdb::MsMs 2875409 Specdb::MsMs 2875410 Specdb::MsMs 2875411 HMDB29493 #<Reference:0x000055ce32414e60> Black tea Type 1 Chickpea Type 1 specific Cicer arietinum 3827 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Pulses Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442