RefMet Compound Details

RefMet ID	RM0156055
MW structure	52914 (View MW Metabolite Database details)
RefMet name	Acetylcholine chloride
Systematic name	2-acetyloxy-N,N,N-trimethylethanaminium chloride
SMILES	CC(=O)OCC[N+](C)(C)C.[Cl-]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Quaternary ammonium salts
Pubchem CID	6060
ChEBI ID	2417
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