1.0 2010-04-08 22:14:08 UTC 2019-11-26 03:17:05 UTC FDB019095 6''-Acetylglycitin Present in soya foods; potential nutriceutical. 6''-Acetylglycitin is found in many foods, some of which are soy sauce, soy milk, soy yogurt, and other soy product. 6''-Acetylglycitin 6''-O-Acetylglycitin 7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-acetylglucoside) Glycitein 6''-O-acetylglucoside C24H24O11 488.4408 488.13186161 [(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]methyl acetate [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate 134859-96-4 COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 DUBPGEJGGVZKDD-PFKOEMKTSA-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-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Chromones Heteroaromatic compounds Hydrocarbon derivatives Isoflavones Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Isoflavone Isoflavonoid o-glycoside Isoflavonoid-7-o-glycoside Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol logp 1.41 ALOGPS logs -3.17 ALOGPS solubility 3.32e-01 g/l ALOGPS melting_point Mp 155-157° logp 0.75 ChemAxon pka_strongest_acidic 8.96 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(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]methyl acetate ChemAxon average_mass 488.4408 ChemAxon mono_mass 488.13186161 ChemAxon smiles COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C24H24O11 ChemAxon inchi InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 ChemAxon inchikey DUBPGEJGGVZKDD-PFKOEMKTSA-N ChemAxon polar_surface_area 161.21 ChemAxon refractivity 117.46 ChemAxon polarizability 48.5 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24425 Specdb::CMs 46427 Specdb::CMs 154347 Specdb::MsMs 97626 Specdb::MsMs 97627 Specdb::MsMs 97628 Specdb::MsMs 162384 Specdb::MsMs 162385 Specdb::MsMs 162386 Specdb::MsMs 2380002 Specdb::MsMs 2380003 Specdb::MsMs 2380004 Specdb::MsMs 2559051 Specdb::MsMs 2559052 Specdb::MsMs 2559053 HMDB39489 #<Reference:0x000055ac40946bb8> Miso Type 2 specific 0.06 0.059999998 0.059999998 mg/100 g Other soy product Type 2 specific 0.790873 2.166666667 0.0 mg/100 g Pulses Unknown generic Soy bean Type 1 specific Glycine max 3847 1.580917 4.833333333 0.0 mg/100 g Soy milk Type 2 specific 0.735045 1.216874987 0.25321429 mg/100 g Soy sauce Type 2 specific 0.15 0.150000006 0.150000006 mg/100 g Soy yogurt Type 2 specific 0.52 0.519999981 0.519999981 mg/100 g Tofu Type 2 specific 0.213257 0.390000011 0.036513763 mg/100 g Yogurt Type 2 specific 0.52 0.519999981 0.519999981 mg/100 g