Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49982
Common Name:	Carbachol
Systematic Name:	2-(carbamoyloxy)-N,N,N-trimethylethanaminium chloride
RefMet Name:	Carbachol
Synonyms:	(2-Carbamoyloxy-ethyl)-trimethyl-ammonium; (2-Carbamoyloxy-ethyl)-trimethyl-ammonium(Carbachol); (2-Carbamoyloxy-ethyl)-trimethyl-ammonium(carbachol); (2-Carbamoyloxyethyl)trimethylammonium chloride; (2-Hydroxyethyl)trimethyl ammonium chloride carbamate; (2-Hydroxyethyl)trimethylammonium chloride carbamate; (carbachol)(2-Carbamoyloxy-ethyl)-trimethyl-ammonium; 2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminium chloride; 2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminum chloride; 2-(carbamoyloxy)-N,N,N-trimethylethanaminium; CARBACHOL; CARBASTAT; Carbachol chloride; Choline carbamate chloride; Choline chloride, carbamate; Choline chlorine carbamate; Karbachol; Karbamoylcholin chlorid; MIOSTAT; carbachol [PubChem Synonyms]
Exact Mass:	182.0822 (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:	C6H15ClN2O2
InChIKey:	AIXAANGOTKPUOY-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Carbamate esters [C0001162]
MoNA MS spectra:	View MS spectra
SMILES:	C[N+](C)(C)CCOC(=O)N.[Cl-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5831
CHEBI ID:	3385
HMDB ID:	HMDB0014555
EPA CompTox DB:	DTXCID5028370
Plant Metabolite Hub(Pmhub):	MS000009685

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