Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35452
Common Name:	3beta-hydroxy-5alpha-pregnan-20-one
Systematic Name:	3beta-hydroxy-5alpha-pregnan-20-one
RefMet Name:	3beta-Hydroxy-5alpha-pregnan-20-one
Synonyms:	(3beta,5alpha)-3-hydroxypregnan-20-one; 3beta-hydroxy-5alpha-pregnane-20-one; 5alpha-pregnan-3beta-ol-20-one; allopregnan-3beta-ol-20-one [PubChem Synonyms]
Exact Mass:	318.2559 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C21H34O2
InChIKey:	AURFZBICLPNKBZ-FZCSVUEKSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92787
LIPID MAPS ID:	LMST02030173
CHEBI ID:	11909
HMDB ID:	HMDB0001455
KEGG ID:	C15484
Chemspider ID:	83761
MetaCyc ID:	3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE

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