Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43562
Common Name:	Glutethimide
Systematic Name:	3-ethyl-3-phenylpiperidine-2,6-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	217.1103 (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:	C13H15NO2
InChIKey:	JMBQKKAJIKAWKF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Piperidines [C0000195]
ClassyFire subclass:	Phenylpiperidines [C0000303]
ClassyFire direct parent:	Phenylpiperidines [C0000303]
MoNA MS spectra:	View MS spectra
SMILES:	CCC1(CCC(=O)NC1=O)c1ccccc1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3487
CHEBI ID:	251300
HMDB ID:	HMDB0015505
KEGG ID:	C07489
Chemspider ID:	3367
EPA CompTox DB:	DTXCID303102
Plant Metabolite Hub(Pmhub):	MS000000592

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