RefMet Compound Details

MW structure36956 (View MW Metabolite Database details)
RefMet namePregnenolone sulfate
Systematic name20-oxopregn-5-en-3beta-yl sulfate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 21:2;O2;S View other entries in RefMet with this sum composition
Exact mass396.197047 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC21H32O5SView other entries in RefMet with this formula
InChIKeyDIJBBUIOWGGQOP-QGVNFLHTSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSteroids
Sub ClassC21 Steroids
Pubchem CID105074
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Pregnenolone sulfate

Rxn IDKEGG ReactionEnzyme
R08942 Pregnenolone + Sulfate <=> 3beta-Hydroxypregn-5-en-20-one sulfate + H2OPregnenolone-sulfate sulfohydrolase
R08978 Pregnenolone + 3'-Phosphoadenylyl sulfate <=> 3beta-Hydroxypregn-5-en-20-one sulfate + Adenosine 3',5'-bisphosphate3'-phosphoadenylyl-sulfate:pregnenolone sulfotransferase

Table of KEGG human pathways containing Pregnenolone sulfate

Pathway IDHuman Pathway# of reactions
hsa00140 Steroid hormone biosynthesis 2