1.0 2011-09-21 00:35:24 UTC 2015-07-21 06:57:53 UTC FDB023826 Pregnanetriol A metabolite of 17-ALPHA-HYDROXYPROTESTERONE, normally produced in small quantities by the GONADS and the ADRENAL GLANDS, found in URINE. An elevated urinary pregnanetriol is associated with CONGENITAL ADRENAL HYPERPLASIA with a deficiency of STEROID 21-HYDROXYLASE. [HMDB] C21H36O3 336.5087 336.266445018 (1S,2S,5R,7R,10R,11S,14R,15S)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol (1S,2S,5R,7R,10R,11S,14R,15S)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol 27178-64-9 [H][C@@]12CC[C@](O)(C(C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13?,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 SCPADBBISMMJAW-HWPIAJDMSA-N belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Gluco/mineralocorticoids, progestogins and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Aliphatic homopolycyclic compounds 17-hydroxysteroids 3-alpha-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols Tertiary alcohols 17-hydroxysteroid 20-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Progestogin-skeleton Secondary alcohol Tertiary alcohol Solid logp 3.39 ALOGPS logs -3.85 ALOGPS solubility 4.71e-02 g/l ALOGPS logp 2.85 ChemAxon pka_strongest_acidic 13.42 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (1S,2S,5R,7R,10R,11S,14R,15S)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol ChemAxon average_mass 336.5087 ChemAxon mono_mass 336.266445018 ChemAxon smiles [H][C@@]12CC[C@](O)(C(C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C ChemAxon formula C21H36O3 ChemAxon inchi InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13?,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 ChemAxon inchikey SCPADBBISMMJAW-HWPIAJDMSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 95.23 ChemAxon polarizability 40 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11611 Specdb::CMs 38954 Specdb::CMs 163198 Specdb::MsMs 291619 Specdb::MsMs 291620 Specdb::MsMs 291621 Specdb::MsMs 331582 Specdb::MsMs 331583 Specdb::MsMs 331584 Specdb::MsMs 2719875 Specdb::MsMs 2719876 Specdb::MsMs 2719877 Specdb::MsMs 2959068 Specdb::MsMs 2959069 Specdb::MsMs 2959070 HMDB06070