1.0 2010-04-08 22:15:31 UTC 2019-11-26 03:20:00 UTC FDB021174 6''-Malonyldaidzin Present in soy foods; potential nutriceutical. 6''-Malonyldaidzin is found in many foods, some of which are soy milk, soy sauce, soy bean, and soy yogurt. 6''-Malonyldaidzin 6''-O-Malonyldaidzin 7,4'-Dihydroxyisoflavone 7-O-(6''-malonylglucoside) Daidzin 6''-O-malonate Malonyldaidzin C24H22O12 502.428 502.111126148 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 124590-31-4 OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27) MTXMHWSVSZKYBT-UHFFFAOYSA-N belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Angular furanocoumarins Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Acetals Benzenoids Benzofurans Furans Heteroaromatic compounds Hexoses Hydrocarbon derivatives Lactones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran Acetal Alcohol Angular furanocoumarin Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Furan Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Pyranone Secondary alcohol logp 0.80 ALOGPS logs -3.14 ALOGPS solubility 3.62e-01 g/l ALOGPS melting_point Mp 168° logp 0.8 ChemAxon pka_strongest_acidic 3.38 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid ChemAxon average_mass 502.428 ChemAxon mono_mass 502.111126148 ChemAxon smiles OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O ChemAxon formula C24H22O12 ChemAxon inchi InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27) ChemAxon inchikey MTXMHWSVSZKYBT-UHFFFAOYSA-N ChemAxon polar_surface_area 189.28 ChemAxon refractivity 117.34 ChemAxon polarizability 47.97 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18160 Specdb::CMs 47212 Specdb::MsMs 11090 Specdb::MsMs 11091 Specdb::MsMs 11092 Specdb::MsMs 17762 Specdb::MsMs 17763 Specdb::MsMs 17764 Specdb::MsMs 2257069 Specdb::MsMs 2257538 Specdb::MsMs 2259480 Specdb::MsMs 2442082 Specdb::MsMs 2442083 Specdb::MsMs 2442084 Specdb::MsMs 2520203 Specdb::MsMs 2520204 Specdb::MsMs 2520205 HMDB41263 #<Reference:0x000055ce31d135f8> Miso Type 2 specific 8.991333 8.991333334 8.991333334 mg/100 g Other soy product Type 2 specific 4.183906 24.10000054 0.0 mg/100 g Pulses Unknown generic Soy bean Type 1 specific Glycine max 3847 20.464216 100.603330612 0.0 mg/100 g Soy milk Type 2 specific 6.589797 10.669375062 2.510219754 mg/100 g Soy sauce Type 2 specific 0.0 0.0 0.0 mg/100 g Soy yogurt Type 2 specific 2.37 2.369999886 2.369999886 mg/100 g Tofu Type 2 specific 4.374954 8.74990811 0.0 mg/100 g Yogurt Type 2 specific 2.37 2.369999886 2.369999886 mg/100 g Anti-oxidant 502 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.