Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58771
Common Name:	Acetylcholine bromide
Systematic Name:	2-acetoxy-N,N,N-trimethylethanaminium bromide
Synonyms:	(2-Acetoxyethyl)trimethylammonium bromide; (2-hydroxyethyltrimethyl)ammonium bromide acetate; 2-acetoxyethyltrimethylammonium bromide; Acetoxyethyl-trimethylammonium bromide; Acetylcholine bromhydrate; Acetylcholine hydrobromide; N,N,N-Trimethyl-2-acetoxyethylammonium bromide; Pragmoline; Tonocholin B; Trimethyl(2-acetoxyethyl)ammonium bromide; bromoacetylcholine [PubChem Synonyms]
Exact Mass:	225.0364 (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:	C7H16BrNO2
InChIKey:	ZEHGKSPCAMLJDC-UHFFFAOYSA-M
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Quaternary ammonium salts [C0000503]
ClassyFire direct parent:	Acyl cholines [C0000386]
SMILES:	CC(=O)OCC[N+](C)(C)C.[Br-]
Studies:	-

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PubChem CID:	65551
CHEBI ID:	55316

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