1.0 2019-10-15 23:04:09 UTC 2019-10-15 23:04:11 UTC FDB093686 Daidzein 7-glucuronide-4'-sulfate C21H18O13S 510.42 510.046811814 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-oxo-3-[4-(sulfooxy)phenyl]chromen-7-yl}oxy)oxane-2-carboxylic acid [H][C@@]1(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(OS(O)(=O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1 GFHHFNZYJNKWPT-ZFORQUDYSA-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 Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Chromones Heteroaromatic compounds Hydrocarbon derivatives Isoflavones Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Phenylsulfates Polyols Pyranones and derivatives Secondary alcohols Sulfuric acid monoesters 1-benzopyran 1-o-glucuronide Acetal Alcohol Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Isoflavone Isoflavonoid o-glycoside Isoflavonoid-7-o-glycoside Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Phenoxy compound Phenylsulfate Polyol Pyran Pyranone Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.63 ALOGPS logs -2.29 ALOGPS solubility 2.65e+00 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid ChemAxon average_mass 510.42 ChemAxon mono_mass 510.046811814 ChemAxon smiles [H][C@@]1(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(OS(O)(=O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C21H18O13S ChemAxon inchi InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1 ChemAxon inchikey GFHHFNZYJNKWPT-ZFORQUDYSA-N ChemAxon polar_surface_area 206.35 ChemAxon refractivity 111.71 ChemAxon polarizability 46.88 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2822789 Specdb::MsMs 2822790 Specdb::MsMs 2822791 Specdb::MsMs 2860240 Specdb::MsMs 2860241 Specdb::MsMs 2860242 Specdb::NmrOneD 74232 Specdb::NmrOneD 74233 Specdb::NmrOneD 74234 Specdb::NmrOneD 74235 Specdb::NmrOneD 74236 Specdb::NmrOneD 74237 Specdb::NmrOneD 74238 Specdb::NmrOneD 74239 Specdb::NmrOneD 74240 Specdb::NmrOneD 74241 Specdb::NmrOneD 74242 Specdb::NmrOneD 74243 Specdb::NmrOneD 74244 Specdb::NmrOneD 74245 Specdb::NmrOneD 74246 Specdb::NmrOneD 74247 Specdb::NmrOneD 74248 Specdb::NmrOneD 74249 Specdb::NmrOneD 74250 Specdb::NmrOneD 74251 FOBI:030534