Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42681
Common Name:	Etomidate
Systematic Name:	ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate
RefMet Name:	Etomidate
Synonyms:	[PubChem Synonyms]
Exact Mass:	244.1212 (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:	C14H16N2O2
InChIKey:	NPUKDXXFDDZOKR-LLVKDONJSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Imidazoles [C0000078]
ClassyFire direct parent:	Carbonylimidazoles [C0002529]
SMILES:	CCOC(=O)c1cncn1[C@H](C)c1ccccc1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	667484
CHEBI ID:	4910
HMDB ID:	HMDB0014437
KEGG ID:	C07522
Chemspider ID:	580864
EPA CompTox DB:	DTXCID403033
Plant Metabolite Hub(Pmhub):	MS000000586

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