RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0041817
RefMet name	Acetylcholine
Systematic name	[2-(acetyloxy)ethyl]trimethylazanium
Synonyms	PubChem Synonyms
Exact mass	146.118104 (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	C7H16NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37488 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
InChIKey	OIPILFWXSMYKGL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OCC[N+](C)(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Cholines
Sub Class	Acyl cholines
Distribution of Acetylcholine 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
External Links
Pubchem CID	187
ChEBI ID	15355
KEGG ID	C01996
HMDB ID	HMDB0000895
Chemspider ID	182
MetaCyc ID	ACETYLCHOLINE
Spectral data for Acetylcholine standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS 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

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

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	2