RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156055
RefMet name	Acetylcholine chloride
Systematic name	2-acetyloxy-N,N,N-trimethylethanaminium chloride
Synonyms	PubChem Synonyms
Exact mass	181.086956 (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	C7H16ClNO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52914 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKey	JUGOREOARAHOCO-UHFFFAOYSA-M	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OCC[N+](C)(C)C.[Cl-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Quaternary ammonium salts
Distribution of Acetylcholine chloride 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 Acetylcholine chloride
External Links
Pubchem CID	6060
ChEBI ID	2417
KEGG ID	C01996
EPA CompTox	DTXCID6040951
Spectral data for Acetylcholine chloride standards
BMRB ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Acetylcholine chloride

Rxn ID	KEGG Reaction	Enzyme
R01023	Acetyl-CoA + Choline <=> CoA + Acetylcholine	Acetyl-CoA:choline O-acetyltransferase
R01026	Acetylcholine + H2O <=> Choline + Acetate	Acetylcholine aectylhydrolase

Table of KEGG human pathways containing Acetylcholine chloride

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	2