Metabolomics Structure Database

 
MW REGNO: 36956
Common Name:Pregnenolone sulfate
Systematic Name:20-oxopregn-5-en-3beta-yl sulfate
RefMet Name:Pregnenolone sulfate
Synonyms:(3beta)-3-(sulfooxy)pregn-5-en-20-one; 5-pregnen-3beta-ol-20-one sulfate; pregnenolone sulfate [PubChem Synonyms]
Exact Mass:
396.1970 (neutral)    Calculate m/z:
Formula:C21H32O5S
InChIKey:DIJBBUIOWGGQOP-QGVNFLHTSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Sulfates [ST0502]
NP-MRD NMR spectra:View NMR spectra
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
Studies:Available studies (via RefMet name)

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Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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