RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0071789
RefMet name	Caffeoylcholine
Systematic name	2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl-trimethyl-ammonium
Synonyms	PubChem Synonyms
Exact mass	266.139234 (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	C14H20NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	201133 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	HLGBXKIGYXVIFU-UHFFFAOYSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+](C)(C)CCOC(=O)/C=C/c1ccc(c(c1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of Caffeoylcholine 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 Caffeoylcholine
External Links
Pubchem CID	6440794
ChEBI ID	186964
Chemspider ID	4945043
Spectral data for Caffeoylcholine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)