RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108686
RefMet name	Etomidate
Systematic name	ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate
Synonyms	PubChem Synonyms
Exact mass	244.121178 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C14H16N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42681 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
InChIKey	NPUKDXXFDDZOKR-LLVKDONJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOC(=O)c1cncn1[C@H](C)c1ccccc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Histidine alkaloids
Sub Class	Imidazole alkaloids
Distribution of Etomidate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Etomidate
External Links
Pubchem CID	667484
ChEBI ID	4910
KEGG ID	C07522
HMDB ID	HMDB0014437
Chemspider ID	580864
EPA CompTox	DTXCID403033
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)