Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35464
Common Name:	3beta-hydroxy-5beta-pregnan-20-one
Systematic Name:	3beta-hydroxy-5beta-pregnan-20-one
RefMet Name:	3beta-Hydroxy-5beta-pregnan-20-one
Synonyms:	(3beta,5beta)-3-hydroxypregnan-20-one; 3beta-Hydroxy-5beta-pregnane-20-one; 3beta-hydroxy-5beta-pregnane-20-one; 3beta-hydroxy-5beta-tetrahydroprogesterone; epipregnanolone [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-GRWISUQFSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
MoNA MS spectra:	View MS spectra
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:	228491
LIPID MAPS ID:	LMST02030185
CHEBI ID:	16229
HMDB ID:	HMDB0001471
KEGG ID:	C11825
Chemspider ID:	198867
MetaCyc ID:	CPD-5961

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