1.0 2020-05-06 19:43:28 UTC 2020-05-07 14:45:02 UTC BMDB0109717 Pyrocatechol sulfate (2-Hydroxyphenyl)oxidanesulfonic acid 1,2-Benzenediol mono(hydrogen sulfate) 1,2-Benzenediol mono(hydrogen sulphate) Catechol monosulfate Catechol sulfate Pyrocatechol hydrogen sulfate Pyrocatechol monosulfate (2-Hydroxyphenyl)oxidanesulfonate (2-Hydroxyphenyl)oxidanesulphonate (2-Hydroxyphenyl)oxidanesulphonic acid 1,2-Benzenediol mono(hydrogen sulfuric acid) 1,2-Benzenediol mono(hydrogen sulphuric acid) Catechol monosulfuric acid Catechol monosulphate Catechol monosulphuric acid Catechol sulfuric acid Catechol sulphate Catechol sulphuric acid Pyrocatechol hydrogen sulfuric acid Pyrocatechol hydrogen sulphate Pyrocatechol hydrogen sulphuric acid Pyrocatechol monosulfuric acid Pyrocatechol monosulphate Pyrocatechol monosulphuric acid Pyrocatechol sulfuric acid Pyrocatechol sulphate Pyrocatechol sulphuric acid Catechol 1-O-sulfate Catechol 1-O-sulfuric acid Catechol 1-O-sulphuric acid 2-Aminophenol sulfate Pyrocatechol sulfate C6H6O5S 190.174 189.993593992 (2-hydroxyphenyl)oxidanesulfonic acid (2-hydroxyphenyl)oxidanesulfonic acid 4918-96-1 OC1=C(OS(O)(=O)=O)C=CC=C1 InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10) MZPWKJZDOCIALD-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives Organic oxides Organooxygen compounds Phenoxy compounds Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds aryl sulfate phenols logp -0.81 ALOGPS logs -1.48 ALOGPS logp 1.54 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2-hydroxyphenyl)oxidanesulfonic acid ChemAxon average_mass 190.174 ChemAxon mono_mass 189.993593992 ChemAxon smiles OC1=C(OS(O)(=O)=O)C=CC=C1 ChemAxon formula C6H6O5S ChemAxon inchi InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10) ChemAxon inchikey MZPWKJZDOCIALD-UHFFFAOYSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 40.01 ChemAxon polarizability 15.92 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 5619 Specdb::CMs 47868 Specdb::CMs 162660 Specdb::MsIr 9578 Specdb::MsIr 9579 Specdb::MsIr 9580 Specdb::MsMs 239917 Specdb::MsMs 239918 Specdb::MsMs 239919 Specdb::MsMs 241972 Specdb::MsMs 241973 Specdb::MsMs 241974 Specdb::MsMs 2846780 Specdb::MsMs 2846781 Specdb::MsMs 2846782 Specdb::MsMs 2862616 Specdb::MsMs 2862617 Specdb::MsMs 2862618 Specdb::NmrOneD 52242 Specdb::NmrOneD 52243 Specdb::NmrOneD 52244 Specdb::NmrOneD 52245 Specdb::NmrOneD 52246 Specdb::NmrOneD 52247 Specdb::NmrOneD 52248 Specdb::NmrOneD 52249 Specdb::NmrOneD 52250 Specdb::NmrOneD 52251 Specdb::NmrOneD 52252 Specdb::NmrOneD 52253 Specdb::NmrOneD 52254 Specdb::NmrOneD 52255 Specdb::NmrOneD 52256 Specdb::NmrOneD 52257 Specdb::NmrOneD 52258 Specdb::NmrOneD 52259 Specdb::NmrOneD 52260 Specdb::NmrOneD 52261 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 FDB031315 3083879 68505