1.0 2019-10-16 14:27:39 UTC 2019-10-16 14:27:39 UTC FDB093712 Genistein 4'-glucuronide-7-sulfate C21H18O14S 526.42 526.041726434 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulfooxy)chromen-3-yl]phenoxy}oxane-2-carboxylic acid [H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(OS(O)(=O)=O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1 SQCSMLZKGFBVFL-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 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl glycosides Arylsulfates Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Chromones Fatty acyl glycosides of mono- and disaccharides Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids 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 Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Alkyl glycoside Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxyisoflavonoid 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 Vinylogous acid logp 0.54 ALOGPS logs -2.39 ALOGPS solubility 2.13e+00 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic -2.6 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 526.42 ChemAxon mono_mass 526.041726434 ChemAxon smiles [H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(OS(O)(=O)=O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C21H18O14S ChemAxon inchi InChI=1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1 ChemAxon inchikey SQCSMLZKGFBVFL-ZFORQUDYSA-N ChemAxon polar_surface_area 226.58 ChemAxon refractivity 113.69 ChemAxon polarizability 47.73 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 6 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2289315 Specdb::MsMs 2289316 Specdb::MsMs 2289317 Specdb::MsMs 2649942 Specdb::MsMs 2649943 Specdb::MsMs 2649944 Specdb::NmrOneD 75052 Specdb::NmrOneD 75053 Specdb::NmrOneD 75054 Specdb::NmrOneD 75055 Specdb::NmrOneD 75056 Specdb::NmrOneD 75057 Specdb::NmrOneD 75058 Specdb::NmrOneD 75059 Specdb::NmrOneD 75060 Specdb::NmrOneD 75061 Specdb::NmrOneD 75062 Specdb::NmrOneD 75063 Specdb::NmrOneD 75064 Specdb::NmrOneD 75065 Specdb::NmrOneD 75066 Specdb::NmrOneD 75067 Specdb::NmrOneD 75068 Specdb::NmrOneD 75069 Specdb::NmrOneD 75070 Specdb::NmrOneD 75071 FOBI:030541