1.0 2011-09-21 00:24:49 UTC 2015-07-21 06:57:31 UTC FDB023110 Cortolone It is one of the steriod metabolites. It is found in the urine of pregnant (36-40 weeks of gestation) and nonpregnant women and in amniotic fluid from nearly fullterm pregnant women.(PMID: 7419663) [HMDB] 20alpha-Cortolone 5a,17,20a,21-tetrol-11-one a-Cortolone alpha-Cortolone Cortolon C21H34O5 366.4917 366.240624198 (1S,2S,5R,7R,10S,11S,14R,15S)-14-[(1S)-1,2-dihydroxyethyl]-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one α-cortolone 516-42-7 [H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1 JXCOSKURGJMQSG-AZQJGLEESA-N Solid logp 1.26 ALOGPS logs -2.71 ALOGPS solubility 7.23e-01 g/l ALOGPS logp 0.88 ChemAxon pka_strongest_acidic 12.99 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (1S,2S,5R,7R,10S,11S,14R,15S)-14-[(1S)-1,2-dihydroxyethyl]-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one ChemAxon average_mass 366.4917 ChemAxon mono_mass 366.240624198 ChemAxon smiles [H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C ChemAxon formula C21H34O5 ChemAxon inchi InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1 ChemAxon inchikey JXCOSKURGJMQSG-AZQJGLEESA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 97.44 ChemAxon polarizability 40.9 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22969 Specdb::CMs 38528 Specdb::CMs 133784 Specdb::CMs 141518 Specdb::NmrOneD 331882 Specdb::NmrOneD 331883 Specdb::NmrOneD 331884 Specdb::NmrOneD 331885 Specdb::NmrOneD 331886 Specdb::NmrOneD 331887 Specdb::NmrOneD 331888 Specdb::NmrOneD 331889 Specdb::NmrOneD 331890 Specdb::NmrOneD 331891 Specdb::NmrOneD 331892 Specdb::NmrOneD 331893 Specdb::NmrOneD 331894 Specdb::NmrOneD 331895 Specdb::NmrOneD 331896 Specdb::NmrOneD 331897 Specdb::NmrOneD 331898 Specdb::NmrOneD 331899 Specdb::NmrOneD 331900 Specdb::NmrOneD 331901 Specdb::MsMs 72246 Specdb::MsMs 72247 Specdb::MsMs 72248 Specdb::MsMs 131091 Specdb::MsMs 131092 Specdb::MsMs 131093 Specdb::MsMs 2460370 Specdb::MsMs 2460371 Specdb::MsMs 2460372 Specdb::MsMs 2478359 Specdb::MsMs 2478360 Specdb::MsMs 2478361 HMDB03128 #<Reference:0x000055ce30fcea50> #<Reference:0x000055ce30fce7a8> 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