1.0 2011-09-21 00:06:38 UTC 2015-07-21 06:56:55 UTC FDB021991 16-Oxoestrone 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] 16-Ketoestrone 16-Oxoestrone 3-Hydroxy-1,3,5(10)-estratriene-16,17-dione C18H20O3 284.3496 284.141244506 (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-13,14-dione (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-13,14-dione 1228-73-5 C[C@]12CCC3C(CCC4=C3C=CC(O)=C4)C1CC(=O)C2=O InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13?,14?,15?,18-/m0/s1 ANPHVANSJXDRTP-VLVBFLKRSA-N belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Estrogens and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 16-oxosteroids 17-oxosteroids 3-hydroxysteroids Cyclic ketones Hydrocarbon derivatives Organic oxides Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoid 16-oxosteroid 17-oxosteroid 3-hydroxysteroid Aromatic homopolycyclic compound Benzenoid Carbonyl group Cyclic ketone Estrogen-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Phenanthrene Tetralin Solid logp 2.86 ALOGPS logs -4.15 ALOGPS solubility 2.03e-02 g/l ALOGPS logp 4.15 ChemAxon pka_strongest_acidic 10.33 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-13,14-dione ChemAxon average_mass 284.3496 ChemAxon mono_mass 284.141244506 ChemAxon smiles C[C@]12CCC3C(CCC4=C3C=CC(O)=C4)C1CC(=O)C2=O ChemAxon formula C18H20O3 ChemAxon inchi InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13?,14?,15?,18-/m0/s1 ChemAxon inchikey ANPHVANSJXDRTP-VLVBFLKRSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 79.83 ChemAxon polarizability 31.49 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22047 Specdb::CMs 37475 Specdb::CMs 135469 Specdb::CMs 143203 Specdb::CMs 1059853 Specdb::CMs 1059855 Specdb::CMs 1059857 Specdb::MsMs 314935 Specdb::MsMs 314936 Specdb::MsMs 314937 Specdb::MsMs 360790 Specdb::MsMs 360791 Specdb::MsMs 360792 Specdb::MsMs 2804796 Specdb::MsMs 2804797 Specdb::MsMs 2804798 Specdb::MsMs 2874542 Specdb::MsMs 2874543 Specdb::MsMs 2874544 HMDB00372 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823