1.0 2011-09-21 00:06:15 UTC 2015-10-09 22:30:04 UTC FDB021970 16beta-Hydroxyestradiol A hydroxylated metabolite of estradiol or estrone that has a hydroxyl group at C3-beta, 16-alpha, and 17-beta position. Estriol is a major urinary estrogen. During pregnancy, large amount of estriol is produced by the placenta. Isomers with inversion of the hydroxyl group or groups are called epiestriol. [HMDB] 16-epi-Estriol 16-Epiestratriol 16-Epiestriol 16b-Hydroxyestradiol 16b,17b-Estriol Actriol Epiestriol Estra-1,3,5(10)-triene-3,16b,17-triol Estra-1,3,5(10)-triene-3,16b,17b-triol C18H24O3 288.3814 288.172544634 (1S,10R,11S,13S,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol (1S,10R,11S,13S,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol 547-81-9 [H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 InChI=1S/C18H24O3/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/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1 PROQIPRRNZUXQM-ZMSHIADSSA-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 1,2-diols 1-hydroxy-2-unsubstituted benzenoids 16-beta-hydroxysteroids 17-hydroxysteroids 3-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Phenanthrenes and derivatives Secondary alcohols Tetralins 1,2-diol 1-hydroxy-2-unsubstituted benzenoid 16-beta-hydroxysteroid 16-hydroxysteroid 17-hydroxysteroid 3-hydroxysteroid Alcohol Aromatic homopolycyclic compound Benzenoid Cyclic alcohol Estrogen-skeleton Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Phenanthrene Polyol Secondary alcohol Tetralin 16beta-hydroxy steroid C18 steroids (estrogens) and derivatives organic molecular entity Solid logp 2.54 ALOGPS logs -3.38 ALOGPS solubility 1.19e-01 g/l ALOGPS logp 2.67 ChemAxon pka_strongest_acidic 10.33 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac (1S,10R,11S,13S,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol ChemAxon average_mass 288.3814 ChemAxon mono_mass 288.172544634 ChemAxon smiles [H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 ChemAxon formula C18H24O3 ChemAxon inchi InChI=1S/C18H24O3/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/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1 ChemAxon inchikey PROQIPRRNZUXQM-ZMSHIADSSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 81.27 ChemAxon polarizability 33.05 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 1340 Specdb::NmrTwoD 1282 Specdb::CMs 23406 Specdb::CMs 37451 Specdb::CMs 165902 Specdb::CMs 1059208 Specdb::CMs 1059210 Specdb::CMs 1059212 Specdb::CMs 1059214 Specdb::CMs 1059215 Specdb::CMs 1059217 Specdb::CMs 1059219 Specdb::CMs 1059220 Specdb::CMs 1059221 Specdb::CMs 1059223 Specdb::CMs 1059225 Specdb::CMs 1059227 Specdb::CMs 1059229 Specdb::MsMs 558 Specdb::MsMs 559 Specdb::MsMs 560 Specdb::MsMs 317911 Specdb::MsMs 317912 Specdb::MsMs 317913 Specdb::MsMs 364519 Specdb::MsMs 364520 Specdb::MsMs 364521 Specdb::MsMs 3046564 Specdb::MsMs 3046565 Specdb::MsMs 3046566 Specdb::MsMs 3094477 Specdb::MsMs 3094478 Specdb::MsMs 3094479 HMDB00347 #<Reference:0x000055ce31e38eb0> #<Reference:0x000055ce31e38cf8> #<Reference:0x000055ce31e38b40> 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