Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52914
Common Name:	Acetylcholine chloride
Systematic Name:	2-acetyloxy-N,N,N-trimethylethanaminium chloride
RefMet Name:	Acetylcholine chloride
Synonyms:	(2-Hydroxyethyl)trimethylammonium chloride acetate; 2-Acetoxyethyltrimethylammonium chloride; Acetylcholine chloride; Chloroacetylcholine; Miochol [PubChem Synonyms]
Exact Mass:	181.0870 (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:	C7H16ClNO2
InChIKey:	JUGOREOARAHOCO-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.[Cl-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6060
CHEBI ID:	2417
KEGG ID:	C01996
BMRB ID:	bmse000168
EPA CompTox DB:	DTXCID6040951
Plant Metabolite Hub(Pmhub):	MS000007638

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