1.0 2019-10-15 23:03:54 UTC 2019-10-15 23:03:54 UTC FDB093684 Daidzein 4'-glucuronide-7-sulfate C21H18O13S 510.42 510.046811814 (2R,4R,6R)-3,4,5-trihydroxy-6-{4-[4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid (2R,4R,6R)-3,4,5-trihydroxy-6-{4-[4-oxo-7-(sulfooxy)chromen-3-yl]phenoxy}oxane-2-carboxylic acid [H][C@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OS(O)(=O)=O)=C3)C2=O)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O InChI=1S/C21H18O13S/c22-15-12-6-5-11(34-35(28,29)30)7-14(12)31-8-13(15)9-1-3-10(4-2-9)32-21-18(25)16(23)17(24)19(33-21)20(26)27/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17?,18?,19-,21+/m1/s1 HQYWZCFQCBVQJZ-HGMWCATMSA-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 Arylsulfates 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 Phenol ethers Phenolic glycosides Phenoxy compounds 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-4p-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 Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Pyranone Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.62 ALOGPS logs -2.31 ALOGPS solubility 2.51e+00 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic -2.5 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,4R,6R)-3,4,5-trihydroxy-6-{4-[4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 510.42 ChemAxon mono_mass 510.046811814 ChemAxon smiles [H][C@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OS(O)(=O)=O)=C3)C2=O)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O ChemAxon formula C21H18O13S ChemAxon inchi InChI=1S/C21H18O13S/c22-15-12-6-5-11(34-35(28,29)30)7-14(12)31-8-13(15)9-1-3-10(4-2-9)32-21-18(25)16(23)17(24)19(33-21)20(26)27/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17?,18?,19-,21+/m1/s1 ChemAxon inchikey HQYWZCFQCBVQJZ-HGMWCATMSA-N ChemAxon polar_surface_area 206.35 ChemAxon refractivity 111.71 ChemAxon polarizability 46.91 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 74212 Specdb::NmrOneD 74213 Specdb::NmrOneD 74214 Specdb::NmrOneD 74215 Specdb::NmrOneD 74216 Specdb::NmrOneD 74217 Specdb::NmrOneD 74218 Specdb::NmrOneD 74219 Specdb::NmrOneD 74220 Specdb::NmrOneD 74221 Specdb::NmrOneD 74222 Specdb::NmrOneD 74223 Specdb::NmrOneD 74224 Specdb::NmrOneD 74225 Specdb::NmrOneD 74226 Specdb::NmrOneD 74227 Specdb::NmrOneD 74228 Specdb::NmrOneD 74229 Specdb::NmrOneD 74230 Specdb::NmrOneD 74231 Specdb::MsMs 2356932 Specdb::MsMs 2356933 Specdb::MsMs 2356934 Specdb::MsMs 2608194 Specdb::MsMs 2608195 Specdb::MsMs 2608196 FOBI:030535