Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35362
Common Name:	3,17-dioxoandrost-4-en-19-al
Systematic Name:	3,17-dioxoandrost-4-en-19-al
RefMet Name:	19-Oxoandrost-4-ene-3,17-dione
Synonyms:	19-Aldehydo-4-androstene-3,17-dione; 19-Aldoandrostenedione; 19-Keto-delta(4) androstene-3,17-dione; 19-Oxo-delta(4) androstene-3,17-dione; 19-Oxoandrost-4-ene-3,17-dione; 19-Oxoandrostendione; 19-Oxoandrostenedione; 4-Androstene-3,17-dione-19-al [PubChem Synonyms]
Exact Mass:	300.1725 (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:	C19H24O3
InChIKey:	XRCFMDPVHKVRDJ-BGJMDTOESA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C19 steroids (androgens) and derivatives [ST0202]
SMILES:	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C=O)[C@@H]1CCC2=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	92854
LIPID MAPS ID:	LMST02020083
CHEBI ID:	799
HMDB ID:	HMDB0006768
KEGG ID:	C05297
MetaCyc ID:	CPD66-25
Plant Metabolite Hub(Pmhub):	MS000018651

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