Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35364
Common Name:	Androstanedione
Systematic Name:	5alpha-androstane-3,17-dione
RefMet Name:	Androstanedione
Synonyms:	5alpha-Androstane-3,17-dione; 5alpha-androstane-3,17-dione; Androstanedione [PubChem Synonyms]
Exact Mass:	288.2089 (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:	C19H28O2
InChIKey:	RAJWOBJTTGJROA-WZNAKSSCSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C19 steroids (androgens) and derivatives [ST0202]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	222865
LIPID MAPS ID:	LMST02020085
CHEBI ID:	15994
HMDB ID:	HMDB0000899
KEGG ID:	C00674
Chemspider ID:	193520
METLIN ID:	5855
MetaCyc ID:	CPD-342
NP-MRD ID(NMR):	NP0001267
Plant Metabolite Hub(Pmhub):	MS000012088

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