1.02011-09-21 00:05:52 UTC2015-10-09 22:30:49 UTCFDB02195916alpha-HydroxyestroneEstrone (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 a OHE16 alpha OHE16 alpha-Hydroxyestrone16 α ohe16-alpha-hydroxyestrone16a-Hydroxyestrone16α-hydroxyestrone3,16a-Dihydroxy-1,3,5(10)-estratrien-17-one3,16a-Dihydroxy-estra-1,3,5(10)-trien-17-one3,16a-Dihydroxyestra-1,3,5(10)-trien-17-one3,16alpha-Dihydroxy-1,3,5(10)-estratrien-17-one3,16alpha-Dihydroxyestra-1,3,5(10)-trien-17-one3,16α-dihydroxy-1,3,5(10)-estratrien-17-one3,16α-dihydroxyestra-1,3,5(10)-trien-17-oneEstra-1,3,5(10)-triene-3,16a-diol-17-oneEstra-1,3,5(10)-triene-3,16alpha-diol-17-oneEstra-1,3,5(10)-triene-3,16α-diol-17-oneC18H22O3286.3655286.15689457(1S,10R,11S,13R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one(1S,10R,11S,13R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one566-76-7[H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3InChI=1S/C18H22O3/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/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1WPOCIZJTELRQMF-QFXBJFAPSA-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 derivativesOrganic compoundsLipids and lipid-like moleculesSteroids and steroid derivativesEstrane steroidsAromatic homopolycyclic compounds1-hydroxy-2-unsubstituted benzenoids16-alpha-hydroxysteroids17-oxosteroids3-hydroxysteroidsCyclic alcohols and derivativesHydrocarbon derivativesKetonesOrganic oxidesPhenanthrenes and derivativesSecondary alcoholsTetralins1-hydroxy-2-unsubstituted benzenoid16-alpha-hydroxysteroid16-hydroxysteroid17-oxosteroid3-hydroxysteroidAlcoholAromatic homopolycyclic compoundBenzenoidCarbonyl groupCyclic alcoholEstrogen-skeletonHydrocarbon derivativeHydroxysteroidKetoneOrganic oxideOrganic oxygen compoundOrganooxygen compoundOxosteroidPhenanthreneSecondary alcoholTetralin16alpha-hydroxy steroidC18 steroids (estrogens) and derivativesSolidlogp2.45logs-3.79solubility4.68e-02 g/llogp3.44pka_strongest_acidic10.33pka_strongest_basic-3.5iupac(1S,10R,11S,13R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-oneaverage_mass286.3655mono_mass286.15689457smiles[H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3formulaC18H22O3inchiInChI=1S/C18H22O3/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/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1inchikeyWPOCIZJTELRQMF-QFXBJFAPSA-Npolar_surface_area57.53refractivity80.57polarizability32.06rotatable_bond_count0acceptor_count3donor_count2physiological_charge0formal_charge0Specdb::NmrOneD1333Specdb::NmrTwoD1276Specdb::CMs2146Specdb::CMs2155Specdb::CMs19794Specdb::CMs31127Specdb::CMs31128Specdb::CMs37440Specdb::CMs154728Specdb::CMs1058842Specdb::CMs1058844Specdb::CMs1058846Specdb::CMs1058848Specdb::CMs1058850Specdb::CMs1058851Specdb::CMs1058853Specdb::CMs1058855Specdb::CMs1058857Specdb::CMs1058859Specdb::CMs1058860Specdb::MsMs310075Specdb::MsMs310076Specdb::MsMs310077Specdb::MsMs354667Specdb::MsMs354668Specdb::MsMs354669Specdb::MsMs2453569Specdb::MsMs2453570Specdb::MsMs2453571Specdb::MsMs2484648Specdb::MsMs2484649Specdb::MsMs2484650HMDB00335J2ZAnatidaeType 1specificAnatidae8830BeefaloType 1specificBos taurus X Bison bison297284BisonType 1specificBison bison9901BuffaloType 1specificBubalus bubalis89462Cattle (Beef, Veal)Type 1specificBos taurus9913ChickenType 1specificGallus gallus9031Columbidae (Dove, Pigeon)Type 1specificColumbidae8930DeerType 1specificCervidae9850Domestic goatType 1specificCapra aegagrus hircus9925Domestic pigType 1specificSus scrofa domestica9825ElkType 1specificCervus canadensis1574408EmuType 1specificDromaius novaehollandiae8790European rabbitType 1specificOryctolagus9984Greylag gooseType 1specificAnser anser8843Guinea henType 1specificNumida meleagris8996HorseType 1specificEquus caballus9796Mallard duckType 1specificAnas platyrhynchos8839Mountain hareType 1specificLepus timidus62621Mule deerType 1specificOdocoileus9871OstrichType 1specificStruthio camelus8801PheasantType 1specificPhasianus colchicus9054QuailType 1specificPhasianidae9005RabbitType 1specificLeporidae9979Rock ptarmiganType 1specificLagopus muta64668Sheep (Mutton, Lamb)Type 1specificOvis aries9940SquabType 1specificColumba8931TurkeyType 1specificMeleagris gallopavo9103Velvet duckType 1specificMelanitta fusca371864Wild boarType 1specificSus scrofa9823