1.0 2010-04-08 22:05:03 UTC 2019-11-26 02:56:37 UTC FDB001656 Demethyltexasin 4'-O-glucoside Demethyltexasin 4'-o-glucoside is a member of the class of compounds known as isoflavonoid o-glycosides. Isoflavonoid o-glycosides are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Demethyltexasin 4'-o-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Demethyltexasin 4'-o-glucoside can be found in soy bean, which makes demethyltexasin 4'-o-glucoside a potential biomarker for the consumption of this food product. 6,7,4'-Trihydroxyisoflavone 4'-O-glucoside C21H20O10 432.3775 432.10564686 6,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 6,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one 34307-23-8 OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=COC3=C(C=C(O)C(O)=C3)C2=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1 ZWSNUPOSLDAWJS-QNDFHXLGSA-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 Chromones Heteroaromatic compounds Hexoses Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Isoflavonoid o-glycoside Isoflavonoid-4p-o-glycoside 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 Primary alcohol Pyran Pyranone Secondary alcohol logp 0.81 ALOGPS logs -2.77 ALOGPS solubility 7.29e-01 g/l ALOGPS logp 0.16 ChemAxon pka_strongest_acidic 6.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac 6,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one ChemAxon average_mass 432.3775 ChemAxon mono_mass 432.10564686 ChemAxon smiles OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=COC3=C(C=C(O)C(O)=C3)C2=O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C21H20O10 ChemAxon inchi InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1 ChemAxon inchikey ZWSNUPOSLDAWJS-QNDFHXLGSA-N ChemAxon polar_surface_area 166.14 ChemAxon refractivity 103.83 ChemAxon polarizability 42.49 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 109314 Specdb::MsMs 109315 Specdb::MsMs 109316 Specdb::MsMs 176730 Specdb::MsMs 176731 Specdb::MsMs 176732 Specdb::MsMs 3598001 Specdb::MsMs 3598002 Specdb::MsMs 3598003 Specdb::MsMs 3598004 Specdb::MsMs 3598005 Specdb::MsMs 3598006 Soy bean Type 1 specific Glycine max 3847