1.0 2011-09-21 01:51:11 UTC 2017-04-03 04:56:44 UTC FDB029171 4-Hydroxyestrone sulfate 4-Hydroxyestrone sulfate is a sulfate derivative of Estrone Estrone (also oestrone) is an estrogenic hormone secreted by the ovary. Its molecular formula is C18H22O2. estrone has a melting point of 254.5 degrees Celsius. estrone is one of the three estrogens, which also include estriol and estradiol. estrone is the least prevalent of the three hormones, estradiol being prevalent almost always in a female body, estriol being prevalent primarily during pregnancy. estrone sulfate is relevant to health and disease due to its conversion to estrone sulfate, a long-lived derivative of estrone. estrone sulfate acts as a pool of estrone which can be converted as needed to the more active estradiol. [HMDB] 1,3,5(10)-Triene-3,4-diol-17-one 3-sulfate 1,3,5(10)-Triene-3,4-diol-17-one 3-sulphate 1,3,5(10)-triene-3,4-diol-17one 3-sulfate 3,4-Dihydroxyestra-1,3,5(10)-trien-17-one 3-sulfate 3,4-Dihydroxyestra-1,3,5(10)-trien-17-one 3-sulphate 3,4-dihydroxyestra-1,3,5(10)-trien-17one 3-sulfate 4HEn-3S C18H22O6S 366.429 366.113709126 [(15R)-6-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid [(15R)-6-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid 112-24-3 C[C@@]12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4O)C1CCC2=O InChI=1S/C18H22O6S/c1-18-9-8-11-10-4-6-15(24-25(21,22)23)17(20)13(10)3-2-12(11)14(18)5-7-16(18)19/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3,(H,21,22,23)/t11?,12?,14?,18-/m1/s1 QIJNCQNMZUTUIF-KQWCVQSUSA-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. Sulfated steroids Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Aromatic homopolycyclic compounds 1-hydroxy-4-unsubstituted benzenoids 17-oxosteroids Arylsulfates Estrane steroids Hydrocarbon derivatives Hydroxysteroids Ketones Organic oxides Phenanthrenes and derivatives Sulfuric acid monoesters Tetralins 1-hydroxy-4-unsubstituted benzenoid 17-oxosteroid 4-hydroxysteroid Aromatic homopolycyclic compound Arylsulfate Benzenoid Carbonyl group Estrane-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Oxosteroid Phenanthrene Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Tetralin Solid logp 0.26 ALOGPS logs -3.80 ALOGPS solubility 5.77e-02 g/l ALOGPS logp 4.18 ChemAxon pka_strongest_acidic -1.9 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac [(15R)-6-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid ChemAxon average_mass 366.429 ChemAxon mono_mass 366.113709126 ChemAxon smiles C[C@@]12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4O)C1CCC2=O ChemAxon formula C18H22O6S ChemAxon inchi InChI=1S/C18H22O6S/c1-18-9-8-11-10-4-6-15(24-25(21,22)23)17(20)13(10)3-2-12(11)14(18)5-7-16(18)19/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3,(H,21,22,23)/t11?,12?,14?,18-/m1/s1 ChemAxon inchikey QIJNCQNMZUTUIF-KQWCVQSUSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 91.06 ChemAxon polarizability 37.59 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12970 Specdb::CMs 39990 Specdb::CMs 152298 Specdb::MsMs 74946 Specdb::MsMs 74947 Specdb::MsMs 74948 Specdb::MsMs 134472 Specdb::MsMs 134473 Specdb::MsMs 134474 Specdb::MsMs 2421426 Specdb::MsMs 2421427 Specdb::MsMs 2421428 Specdb::MsMs 2544994 Specdb::MsMs 2544995 Specdb::MsMs 2544996 HMDB12779