1.0 2011-09-21 01:54:23 UTC 2015-07-21 06:59:41 UTC FDB029347 Epitestosterone sulfate A human metabolite taken as a putative food compound of mammalian origin [HMDB] C19H28O5S 368.488 368.165744696 [(2R,10R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]oxidanesulfonic acid [(2R,10R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]oxidanesulfonic acid [H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1CC[C@]1(C)[C@H](CCC21)OS(O)(=O)=O InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15?,16?,17-,18-,19-/m0/s1 WAQBISPOEAOCOG-FZPSTPAASA-N belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Sulfated steroids Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Aliphatic homopolycyclic compounds 3-oxo delta-4-steroids Alkyl sulfates Androgens and derivatives Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Organic oxides Sulfuric acid monoesters 3-oxo-delta-4-steroid 3-oxosteroid Aliphatic homopolycyclic compound Alkyl sulfate Androgen-skeleton Androstane-skeleton Carbonyl group Cyclic ketone Cyclohexenone Delta-4-steroid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Oxosteroid Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Solid logp 0.13 ALOGPS logs -4.72 ALOGPS solubility 7.02e-03 g/l ALOGPS logp 3.42 ChemAxon pka_strongest_acidic -1.3 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac [(2R,10R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]oxidanesulfonic acid ChemAxon average_mass 368.488 ChemAxon mono_mass 368.165744696 ChemAxon smiles [H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1CC[C@]1(C)[C@H](CCC21)OS(O)(=O)=O ChemAxon formula C19H28O5S ChemAxon inchi InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15?,16?,17-,18-,19-/m0/s1 ChemAxon inchikey WAQBISPOEAOCOG-FZPSTPAASA-N ChemAxon polar_surface_area 80.67 ChemAxon refractivity 94.42 ChemAxon polarizability 39.77 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13212 Specdb::CMs 164327 Specdb::MsMs 295030 Specdb::MsMs 295031 Specdb::MsMs 295032 Specdb::MsMs 335947 Specdb::MsMs 335948 Specdb::MsMs 335949 Specdb::MsMs 2419245 Specdb::MsMs 2419246 Specdb::MsMs 2419247 Specdb::MsMs 2543018 Specdb::MsMs 2543019 Specdb::MsMs 2543020 HMDB13230