Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67578
Common Name:	Chlormadinone acetate
Systematic Name:	[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
RefMet Name:	Chlormadinone acetate
Synonyms:	Gestafortin; Menstridyl; Matrol; Cero; Chlormadinon acetate [PubChem Synonyms]
Exact Mass:	404.1754 (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:	C23H29ClO4
InChIKey:	QMBJSIBWORFWQT-DFXBJWIESA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)[C@]1(CC[C@H]2[C@@H]3C=C(C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)Cl)OC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9324
KEGG ID:	C12729
EPA CompTox DB:	DTXCID10209022
Plant Metabolite Hub(Pmhub):	MS000003403

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