RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118347
RefMet name	Propionylcholine
Systematic name	trimethyl[2-(propanoyloxy)ethyl]azanium
Synonyms	PubChem Synonyms
Exact mass	160.133754 (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	C8H18NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42287 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H18NO2/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1
InChIKey	VVQZRZCFJJZEKN-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(=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 Propionylcholine 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 Propionylcholine
External Links
Pubchem CID	75612
ChEBI ID	166483
HMDB ID	HMDB0013305
Chemspider ID	68136
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)