RefMet Compound Details

MW structure	36956 (View MW Metabolite Database details)
RefMet name	Pregnenolone sulfate
Systematic name	20-oxopregn-5-en-3beta-yl sulfate
SMILES	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 21:2;O2;S	View other entries in RefMet with this sum composition
Exact mass	396.197047 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C21H32O5S	View other entries in RefMet with this formula
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
InChIKey	DIJBBUIOWGGQOP-QGVNFLHTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	105074
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Pregnenolone sulfate

Rxn ID	KEGG Reaction	Enzyme
R08942	Pregnenolone + Sulfate <=> 3beta-Hydroxypregn-5-en-20-one sulfate + H2O	Pregnenolone-sulfate sulfohydrolase
R08978	Pregnenolone + 3'-Phosphoadenylyl sulfate <=> 3beta-Hydroxypregn-5-en-20-one sulfate + Adenosine 3',5'-bisphosphate	3'-phosphoadenylyl-sulfate:pregnenolone sulfotransferase

Table of KEGG human pathways containing Pregnenolone sulfate

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	2