RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138917
RefMet name	Pregnenolone sulfate
Systematic name	20-oxopregn-5-en-3beta-yl sulfate
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	36956 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Distribution of Pregnenolone sulfate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Pregnenolone sulfate
External Links
Pubchem CID	105074
LIPID MAPS	LMST05020014
ChEBI ID	35420
KEGG ID	C18044
HMDB ID	HMDB0060382
Spectral data for Pregnenolone sulfate standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
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