Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35336
Common Name:	3beta-androstanediol
Systematic Name:	5alpha-androstane-3beta,17beta-diol
RefMet Name:	5alpha-Androstane-3beta,17beta-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	292.2402 (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:	C19H32O2
InChIKey:	CBMYJHIOYJEBSB-YSZCXEEOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C19 steroids (androgens) and derivatives [ST0202]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@]12CC[C@@H](C[C@@H]1CC[C@H]1[C@@H]3CC[C@@H]([C@@]3(C)CC[C@H]21)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	242332
LIPID MAPS ID:	LMST02020053
CHEBI ID:	18329
HMDB ID:	HMDB0000493
KEGG ID:	C12525
Chemspider ID:	211834
METLIN ID:	5479
MetaCyc ID:	ALPHA-ANDROSTAN-3BETA17BETA-DIOL
NP-MRD ID(NMR):	NP0000231

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