Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43122
Common Name:	Mifepristone
Systematic Name:	(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one
RefMet Name:	Mifepristone
Synonyms:	[PubChem Synonyms]
Exact Mass:	429.2668 (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:	C29H35NO2
InChIKey:	VKHAHZOOUSRJNA-GCNJZUOMSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CC#C[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(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:	55245
CHEBI ID:	50692
HMDB ID:	HMDB0014972
KEGG ID:	C07652
Chemspider ID:	49889
EPA CompTox DB:	DTXCID80209291
Plant Metabolite Hub(Pmhub):	MS000001783

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