Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43532
Common Name:	Drospirenone
Systematic Name:	(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-15,2'-oxolan]-5-ene-5',7-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	366.2195 (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:	C24H30O3
InChIKey:	METQSPRSQINEEU-HXCATZOESA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@@]12CCC(=O)C=C2[C@@H]2C[C@@H]2[C@@H]2[C@@H]1CC[C@@]1(C)[C@H]2[C@@H]2C[C@@H]2[C@]21CCC(=O)O2
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68873
CHEBI ID:	50838
HMDB ID:	HMDB0015467
Chemspider ID:	62105
EPA CompTox DB:	DTXCID30208759
Plant Metabolite Hub(Pmhub):	MS000001538

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