RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0020305
RefMet name	Undecanoylcholine
Systematic name	trimethyl[2-(undecanoyloxy)ethyl]azanium
Synonyms	PubChem Synonyms
Exact mass	272.258954 (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	C16H34NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42295 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H34NO2/c1-5-6-7-8-9-10-11-12-13-16(18)19-15-14-17(2,3)4/h5-15H2,1-4H3/q+1
InChIKey	WAKLSXXFSACOOZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCC(=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 Undecanoylcholine 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 Undecanoylcholine
External Links
Pubchem CID	53481666
LIPID MAPS	LMFA07011030
ChEBI ID	165638
HMDB ID	HMDB0013322
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)