1.0 2010-04-08 22:13:59 UTC 2019-11-26 03:16:50 UTC FDB018876 6''-Malonylglycitin Present in soy foods. Potential nutriceutical. 6''-Malonylglycitin is found in many foods, some of which are soy milk, pulses, miso, and soy sauce. 6''-Malonylglycitin 6''-O-Malonylglycitin C25H24O13 532.4503 532.121690854 3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid malonylglycitin 137705-39-6 COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1 OWMHCYFEIJPHFB-GOZZSVHWSA-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone 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 ether Phenolic glycoside Phenoxy compound Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.84 ALOGPS logs -3.23 ALOGPS solubility 3.14e-01 g/l ALOGPS melting_point Mp 162° logp 0.64 ChemAxon pka_strongest_acidic 3.35 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid ChemAxon average_mass 532.4503 ChemAxon mono_mass 532.121690854 ChemAxon smiles COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C25H24O13 ChemAxon inchi InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1 ChemAxon inchikey OWMHCYFEIJPHFB-GOZZSVHWSA-N ChemAxon polar_surface_area 198.51 ChemAxon refractivity 123.81 ChemAxon polarizability 51.41 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 12 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9571 Specdb::CMs 46361 Specdb::CMs 205141 Specdb::CMs 205143 Specdb::CMs 205145 Specdb::CMs 205147 Specdb::CMs 205149 Specdb::CMs 205150 Specdb::CMs 205152 Specdb::CMs 205154 Specdb::CMs 205156 Specdb::CMs 205158 Specdb::CMs 205160 Specdb::CMs 205162 Specdb::CMs 205164 Specdb::CMs 205166 Specdb::CMs 205168 Specdb::CMs 205170 Specdb::CMs 205172 Specdb::CMs 205175 Specdb::CMs 205177 Specdb::CMs 205179 Specdb::CMs 205181 Specdb::CMs 205183 Specdb::CMs 205185 Specdb::MsMs 86157 Specdb::MsMs 86158 Specdb::MsMs 86159 Specdb::MsMs 148410 Specdb::MsMs 148411 Specdb::MsMs 148412 Specdb::MsMs 2383190 Specdb::MsMs 2383191 Specdb::MsMs 2383192 Specdb::MsMs 2582432 Specdb::MsMs 2582433 Specdb::MsMs 2582434 HMDB39323 #<Reference:0x000055ce305e7ca8> Miso Type 2 specific 1.574 1.574000053 1.574000053 mg/100 g Other soy product Type 2 specific 0.581897 1.400000036 0.0 mg/100 g Pulses Unknown generic Soy bean Type 1 specific Glycine max 3847 7.552187 34.369999886 0.0 mg/100 g Soy milk Type 2 specific 1.638871 2.754374981 0.52336634 mg/100 g Soy sauce Type 2 specific 0.0 0.0 0.0 mg/100 g Soy yogurt Type 2 specific 3.84 3.839999914 3.839999914 mg/100 g Tofu Type 2 specific 0.742569 1.485137616 0.0 mg/100 g Yogurt Type 2 specific 3.84 3.839999914 3.839999914 mg/100 g