1.0 2016-09-30 23:09:29 UTC 2020-05-11 20:23:48 UTC BMDB0004448 BMDB0063708 BMDB04448 BMDB63708 17beta-Estradiol 3-sulfate (17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate 17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate Estradiol 3-sulphate Estradiol-17beta 3-sulfate Estradiol-3-sulfate (17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate (17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfuric acid (17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphate (17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphuric acid (17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfuric acid (17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphate (17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphuric acid (17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate (17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfuric acid (17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphate (17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphuric acid 17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate 17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfuric acid 17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphate 17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphuric acid 17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfuric acid 17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphate 17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphuric acid 17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate 17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfuric acid 17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphate 17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphuric acid Estradiol 3-sulfate Estradiol 3-sulfuric acid Estradiol 3-sulphuric acid Estradiol-17b 3-sulfate Estradiol-17b 3-sulfuric acid Estradiol-17b 3-sulphate Estradiol-17b 3-sulphuric acid Estradiol-17beta 3-sulfuric acid Estradiol-17beta 3-sulphate Estradiol-17beta 3-sulphuric acid Estradiol-17β 3-sulfate Estradiol-17β 3-sulfuric acid Estradiol-17β 3-sulphate Estradiol-17β 3-sulphuric acid Estradiol-3-sulfuric acid Estradiol-3-sulphate Estradiol-3-sulphuric acid 17b-Estradiol 3-sulfate 17b-Estradiol 3-sulfuric acid 17b-Estradiol 3-sulphate 17b-Estradiol 3-sulphuric acid 17beta-Estradiol 3-sulfuric acid 17beta-Estradiol 3-sulphate 17beta-Estradiol 3-sulphuric acid 17Β-estradiol 3-sulfate 17Β-estradiol 3-sulfuric acid 17Β-estradiol 3-sulphate 17Β-estradiol 3-sulphuric acid 17beta-Estradiol sulfate 17beta-Estradiol sulphate 17Β-estradiol sulfate 17Β-estradiol sulphate 17beta-Estradiol 3-sulfate C18H24O5S 352.45 352.134445047 [(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid [(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid 481-96-9 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H] InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1 QZIGLSSUDXBTLJ-ZBRFXRBCSA-N belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 17-hydroxysteroids Arylsulfates Cyclic alcohols and derivatives Estrane steroids Hydrocarbon derivatives Organic oxides Phenanthrenes and derivatives Secondary alcohols Sulfuric acid monoesters Tetralins 17-hydroxysteroid Alcohol Aromatic homopolycyclic compound Arylsulfate Benzenoid Cyclic alcohol Estrane-skeleton Hydrocarbon derivative Hydroxysteroid Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenanthrene Secondary alcohol Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Tetralin Aromatic homopolycyclic compounds 17beta-hydroxy steroid C18 steroids (estrogens) and derivatives Sulfates steroid sulfate sulfates Solid melting_point 178.5 °C water_solubility 3.6 mg/L at 27 °C logp 2.936 logp 0.16 ALOGPS logs -4.51 ALOGPS logp 1.57 ChemAxon pka_strongest_acidic -1.8 ChemAxon pka_strongest_basic -0.83 ChemAxon iupac [(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid ChemAxon average_mass 352.45 ChemAxon mono_mass 352.134445047 ChemAxon smiles [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H] ChemAxon formula C18H24O5S ChemAxon inchi InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1 ChemAxon inchikey QZIGLSSUDXBTLJ-ZBRFXRBCSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 89.9 ChemAxon polarizability 37.68 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 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 171693 Specdb::MsMs 1301491 Specdb::MsMs 1301492 Specdb::MsMs 1301493 Specdb::MsMs 1416076 Specdb::MsMs 1416077 Specdb::MsMs 1416078 Specdb::MsMs 2780236 Specdb::MsMs 2780237 Specdb::MsMs 2780238 Specdb::MsMs 2925628 Specdb::MsMs 2925629 Specdb::MsMs 2925630 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB112363 59790 66416 C08357 4866 BMDBP00606 17-beta-hydroxysteroid dehydrogenase type 6 Q3T001 HSD17B6 Enzyme BMDBP00927 Very-long-chain 3-oxoacyl-CoA reductase Q5E9H7 HSD17B12 Enzyme BMDBP02169 Estrogen receptor P49884 ESR1 Enzyme BMDBP02170 Calcium-activated potassium channel subunit beta-1 Q28067 KCNMB1 Enzyme