Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35347
Common Name:	11beta-Hydroxyandrost-4-ene-3,17-dione
Systematic Name:	11beta-hydroxyandrost-4-ene-3,17-dione
RefMet Name:	11beta-Hydroxyandrost-4-ene-3,17-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	302.1882 (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:	C19H26O3
InChIKey:	WSCUHXPGYUMQEX-KCZNZURUSA-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
SMILES:	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@@H]([C@H]21)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	94141
LIPID MAPS ID:	LMST02020066
CHEBI ID:	27967
HMDB ID:	HMDB0006773
KEGG ID:	C05284
Chemspider ID:	84958
Plant Metabolite Hub(Pmhub):	MS000014677

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