1.0 2011-09-21 00:10:40 UTC 2025-11-19 02:41:12 UTC FDB022235 Pregnenolone sulfate Pregnenolone sulfate, a neurosteroid, is a metabolite of Pregnenolone. It is found in the brain and central nervous system. [HMDB] 5-Pregnen-3b-sulfate-20-one 5-Pregnen-3b-sulphate-20-one Pregn-5-en-20-on-3b-yl sulfurate Pregn-5-en-20-on-3b-yl sulfuric acid Pregn-5-en-20-one-3b-yl sulfate Pregn-5-en-20-one-3b-yl sulphate Pregnenolone 3-sulfate Pregnenolone 3-sulphate Pregnenolone 3b-sulfate Pregnenolone 3b-sulphate Pregnenolone hydrogen sulfate Pregnenolone hydrogen sulphate Pregnenolone monosulfate Pregnenolone monosulphate Pregnenolone sulfate Pregnenolone sulfic acid Pregnenolone sulphate C21H32O5S 396.541 396.197044824 [(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid [(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid 1247-64-9 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1 DIJBBUIOWGGQOP-OZIWPBGVSA-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 20-oxosteroids Alkyl sulfates Delta-5-steroids Hydrocarbon derivatives Ketones Organic oxides Pregnane steroids Sulfuric acid monoesters 20-oxosteroid Aliphatic homopolycyclic compound Alkyl sulfate Carbonyl group Delta-5-steroid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Oxosteroid Pregnane-skeleton Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Solid logp 0.98 ALOGPS logs -5.49 ALOGPS solubility 1.29e-03 g/l ALOGPS logp 3.64 ChemAxon pka_strongest_acidic -1.4 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac [(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid ChemAxon average_mass 396.541 ChemAxon mono_mass 396.197044824 ChemAxon smiles [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O ChemAxon formula C21H32O5S ChemAxon inchi InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1 ChemAxon inchikey DIJBBUIOWGGQOP-OZIWPBGVSA-N ChemAxon polar_surface_area 80.67 ChemAxon refractivity 103.75 ChemAxon polarizability 43.84 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23827 Specdb::CMs 166882 Specdb::NmrTwoD 1480 Specdb::NmrOneD 1535 Specdb::MsMs 94857 Specdb::MsMs 94858 Specdb::MsMs 94859 Specdb::MsMs 158988 Specdb::MsMs 158989 Specdb::MsMs 158990 Specdb::MsMs 2753395 Specdb::MsMs 2753396 Specdb::MsMs 2753397 Specdb::MsMs 2952414 Specdb::MsMs 2952415 Specdb::MsMs 2952416 HMDB00774 #<Reference:0x000055ce330b8428> #<Reference:0x000055ce330b8180> #<Reference:0x000055ce330b7f78> #<Reference:0x000055ce330b7d98> 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