Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35451
Common Name:	16alpha-hydroxypregnenolone
Systematic Name:	3beta,16alpha-dihydroxypregn-5-en-20-one
RefMet Name:	16alpha-Hydroxypregnenolone
Synonyms:	(3beta,16alpha)-3,16-dihydroxypregn-5-en-20-one; 16-alpha-Hydroxypregnenolone [PubChem Synonyms]
Exact Mass:	332.2351 (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:	C21H32O3
InChIKey:	ZAKJZPQDUPCXSD-YRWKUUEZSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6452574
LIPID MAPS ID:	LMST02030172
CHEBI ID:	771
HMDB ID:	HMDB0000315
KEGG ID:	C06390
Chemspider ID:	4955002
METLIN ID:	5304
NP-MRD ID(NMR):	NP0000256
Plant Metabolite Hub(Pmhub):	MS000019120

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