1.0 2011-09-21 01:53:49 UTC 2015-07-21 06:59:41 UTC FDB029313 18-Hydroxy-11-dehydrotetrahydrocorticosterone A human metabolite taken as a putative food compound of mammalian origin [HMDB] C21H32O5 364.4758 364.224974134 (2S,5R,14S,15R)-5-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one (2S,5R,14S,15R)-5-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one C[C@]12CC[C@@H](O)CC1CCC1C3CC[C@H](C(=O)CO)[C@@]3(CO)CC(=O)C21 InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h12-16,19,22-24H,2-11H2,1H3/t12?,13-,14?,15?,16-,19?,20+,21-/m1/s1 UQRPWWKJWZFNAE-HATFOLNYSA-N belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. 21-hydroxysteroids Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Aliphatic homopolycyclic compounds 11-oxosteroids 18-hydroxysteroids 20-oxosteroids 3-alpha-hydroxysteroids Alpha-hydroxy ketones Cyclic alcohols and derivatives Gluco/mineralocorticoids, progestogins and derivatives Hydrocarbon derivatives Organic oxides Primary alcohols Secondary alcohols 11-oxosteroid 18-hydroxysteroid 20-oxosteroid 21-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alpha-hydroxy ketone Carbonyl group Cyclic alcohol Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Pregnane-skeleton Primary alcohol Progestogin-skeleton Secondary alcohol Solid logp 1.66 ALOGPS logs -3.25 ALOGPS solubility 2.04e-01 g/l ALOGPS logp 0.97 ChemAxon pka_strongest_acidic 13.84 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (2S,5R,14S,15R)-5-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one ChemAxon average_mass 364.4758 ChemAxon mono_mass 364.224974134 ChemAxon smiles C[C@]12CC[C@@H](O)CC1CCC1C3CC[C@H](C(=O)CO)[C@@]3(CO)CC(=O)C21 ChemAxon formula C21H32O5 ChemAxon inchi InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h12-16,19,22-24H,2-11H2,1H3/t12?,13-,14?,15?,16-,19?,20+,21-/m1/s1 ChemAxon inchikey UQRPWWKJWZFNAE-HATFOLNYSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 97.05 ChemAxon polarizability 40.38 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14562 Specdb::CMs 40071 Specdb::CMs 132026 Specdb::CMs 139760 Specdb::MsMs 298165 Specdb::MsMs 298166 Specdb::MsMs 298167 Specdb::MsMs 339883 Specdb::MsMs 339884 Specdb::MsMs 339885 Specdb::MsMs 2791781 Specdb::MsMs 2791782 Specdb::MsMs 2791783 Specdb::MsMs 2917079 Specdb::MsMs 2917080 Specdb::MsMs 2917081 HMDB13157