1.0 2020-05-05 15:49:57 UTC 2020-05-05 18:39:09 UTC BMDB0109688 Equol 4'-sulfate Equol 4'-sulfuric acid Equol 4'-sulphate Equol 4'-sulphuric acid (S)-Equol 4'-sulfuric acid (S)-Equol 4'-sulphate (S)-Equol 4'-sulphuric acid C15H13O6S 321.32 321.043832893 (3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate (3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate [H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1 UXOJWGSGKUYMIA-GFCCVEGCSA-M belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavanols 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Hydrocarbon derivatives Hydroxyisoflavonoids Organic anions Organic oxides Oxacyclic compounds Phenoxy compounds Phenylsulfates Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Chromane Ether Hydrocarbon derivative Hydroxyisoflavonoid Isoflavanol Monocyclic benzene moiety Organic anion Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic heteropolycyclic compounds logp 0.80 ALOGPS logs -3.72 ALOGPS logp 2.72 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate ChemAxon average_mass 321.32 ChemAxon mono_mass 321.043832893 ChemAxon smiles [H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C1 ChemAxon formula C15H13O6S ChemAxon inchi InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1 ChemAxon inchikey UXOJWGSGKUYMIA-GFCCVEGCSA-M ChemAxon polar_surface_area 95.89 ChemAxon refractivity 89.5 ChemAxon polarizability 30.13 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2461525 Specdb::MsMs 2461526 Specdb::MsMs 2461527 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 FDB093705 29979373