Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:50 UTC
Update Date2022-08-31 06:11:45 UTC
Metabolite IDMMDBc0000735
Metabolite Identification
Common Name4-Androsten-3alpha,17alpha-diol monosulfate
Description(1S,2R,5R,10R,11S,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-diol sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Synonyms
ValueSource
(1S,2R,5R,10R,11S,14R,15S)-2,15-Dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-diol sulfuric acidGenerator
(1S,2R,5R,10R,11S,14R,15S)-2,15-Dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-diol sulphateGenerator
(1S,2R,5R,10R,11S,14R,15S)-2,15-Dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-diol sulphuric acidGenerator
Molecular FormulaC19H30O6S
Average Mass386.5
Monoisotopic Mass386.17740702
IUPAC Name(1S,2R,5R,10R,11S,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol sulfate
Traditional Name(1S,2R,5R,10R,11S,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol sulfate
CAS Registry NumberNot Available
SMILES
[O-]S([O-])(=O)=O.C[C@]12CC[C@H]3[C@@H](CCC4=C[C@H](O)CC[C@]34C)[C@@H]1CC[C@H]2O
InChI Identifier
InChI=1S/C19H30O2.H2O4S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;1-5(2,3)4/h11,13-17,20-21H,3-10H2,1-2H3;(H2,1,2,3,4)/p-2/t13-,14+,15+,16+,17-,18+,19+;/m1./s1
InChI KeyRGVCESSGIDWPLU-JJTRCLETSA-L