Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35403
Common Name:	Desogestrel
Systematic Name:	13-ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17alpha-ol
RefMet Name:	Desogestrel
Synonyms:	[PubChem Synonyms]
Exact Mass:	310.2297 (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:	C22H30O
InChIKey:	RPLCPCMSCLEKRS-BPIQYHPVSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:	CC[C@]12CC(=C)[C@@H]3[C@H]4CCCC=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	40973
LIPID MAPS ID:	LMST02030104
CHEBI ID:	4453
HMDB ID:	HMDB0014449
KEGG ID:	C07629
Chemspider ID:	37400
EPA CompTox DB:	DTXCID00208847
Plant Metabolite Hub(Pmhub):	MS000019616

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