Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35335
Common Name:	3alpha-androstanediol
Systematic Name:	5alpha-androstane-3alpha,17beta-diol
RefMet Name:	3alpha-Androstanediol
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-KHOSGYARSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C19 steroids (androgens) and derivatives [ST0202]
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:	15818
LIPID MAPS ID:	LMST02020052
CHEBI ID:	36713
HMDB ID:	HMDB0000554
KEGG ID:	C07632
Chemspider ID:	15039
METLIN ID:	5538
MetaCyc ID:	CPD-13179
NP-MRD ID(NMR):	NP0001052

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