1.0 2010-04-08 22:10:35 UTC 2019-11-26 03:08:09 UTC FDB013224 2'',4'',6''-Triacetylglycitin Constituent of soybean molasses (Glycine species). 2'',4'',6''-Triacetylglycitin is found in pulses. 2'',4'',6''-Triacetylglycitin 6-Methoxy-4',7-dihydroxyisoflavone 7-O-(2,4,6-tri-O-acetyl-b-D-glucopyranoside) Glycitein 7-(2,4,6-triacetyl-b-D-glucoside) Glycitein 7-(2,4,6-triacetylglucoside) Glycitein 7-O-(2,4,6-tri-O-acetyl-b-D-glucopyranoside) C28H28O13 572.5141 572.152990982 [3,5-bis(acetyloxy)-4-hydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate [3,5-bis(acetyloxy)-4-hydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate 617-45-8 COC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(O)C2OC(C)=O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3 AAOWDCXVOOKARC-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-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Chromones Heteroaromatic compounds Hydrocarbon derivatives Isoflavones Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Pyranones and derivatives Secondary alcohols Tricarboxylic acids and derivatives 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 Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Pyran Pyranone Secondary alcohol Tricarboxylic acid or derivatives logp 2.75 ALOGPS logs -3.82 ALOGPS solubility 8.70e-02 g/l ALOGPS logp 1.63 ChemAxon pka_strongest_acidic 8.96 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac [3,5-bis(acetyloxy)-4-hydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate ChemAxon average_mass 572.5141 ChemAxon mono_mass 572.152990982 ChemAxon smiles COC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(O)C2OC(C)=O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 ChemAxon formula C28H28O13 ChemAxon inchi InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3 ChemAxon inchikey AAOWDCXVOOKARC-UHFFFAOYSA-N ChemAxon polar_surface_area 173.35 ChemAxon refractivity 135.76 ChemAxon polarizability 56.88 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 10 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10057 Specdb::CMs 44003 Specdb::CMs 282376 Specdb::CMs 369674 Specdb::CMs 369675 Specdb::CMs 369676 Specdb::CMs 369677 Specdb::CMs 369678 Specdb::MsMs 55998 Specdb::MsMs 55999 Specdb::MsMs 56000 Specdb::MsMs 111303 Specdb::MsMs 111304 Specdb::MsMs 111305 Specdb::MsMs 2403533 Specdb::MsMs 2403534 Specdb::MsMs 2403535 Specdb::MsMs 2535482 Specdb::MsMs 2535483 Specdb::MsMs 2535484 HMDB34694 #<Reference:0x000055ce3267f678> Pulses Unknown generic