1.0 2011-09-21 01:54:24 UTC 2015-07-21 06:59:41 UTC FDB029348 Etiocholanolone sulfate A human metabolite taken as a putative food compound of mammalian origin [HMDB] C19H30O5S 370.504 370.18139476 [(2S,5R,7R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxidanesulfonic acid [(2S,5R,7R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxidanesulfonic acid [H][C@]12CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14?,15?,16?,18+,19+/m1/s1 ZMITXKRGXGRMKS-ZQSLQREJSA-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 17-oxosteroids Alkyl sulfates Androstane steroids Hydrocarbon derivatives Ketones Organic oxides Sulfuric acid monoesters 17-oxosteroid Aliphatic homopolycyclic compound Alkyl sulfate Androstane-skeleton Carbonyl group 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 0.45 ALOGPS logs -4.89 ALOGPS solubility 4.81e-03 g/l ALOGPS logp 3.82 ChemAxon pka_strongest_acidic -1.3 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac [(2S,5R,7R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxidanesulfonic acid ChemAxon average_mass 370.504 ChemAxon mono_mass 370.18139476 ChemAxon smiles [H][C@]12CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O ChemAxon formula C19H30O5S ChemAxon inchi InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14?,15?,16?,18+,19+/m1/s1 ChemAxon inchikey ZMITXKRGXGRMKS-ZQSLQREJSA-N ChemAxon polar_surface_area 80.67 ChemAxon refractivity 93.8 ChemAxon polarizability 39.86 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19189 Specdb::CMs 159515 Specdb::MsMs 308641 Specdb::MsMs 308642 Specdb::MsMs 308643 Specdb::MsMs 352870 Specdb::MsMs 352871 Specdb::MsMs 352872 Specdb::MsMs 2357493 Specdb::MsMs 2357494 Specdb::MsMs 2357495 Specdb::MsMs 2608938 Specdb::MsMs 2608939 Specdb::MsMs 2608940 HMDB13232 #<Reference:0x000055ce32095960>