RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188064
RefMet name	Docosahexaenoylcholine
Systematic name	2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyethyl-trimethyl-ammonium
Synonyms	PubChem Synonyms
Exact mass	414.337204 (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	C27H44NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	206771 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	OQLFEDZOXQQFGP-WSDBEMKQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC[N+](C)(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Short fatty esters
Distribution of Docosahexaenoylcholine 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 Docosahexaenoylcholine
External Links
Pubchem CID	9823108
ChEBI ID	232915
HMDB ID	HMDB0240647
Chemspider ID	7998856
Structural annotation level
Annotation level	3   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)