RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0071758
RefMet name	Feruloylcholine
Systematic name	2-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxyethyl-trimethyl-ammonium
Synonyms	PubChem Synonyms
Exact mass	280.154884 (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	C15H22NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	201139 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	XHSNXOZZHHJDDX-UHFFFAOYSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+](C)(C)CCOC(=O)/C=C/c1ccc(c(c1)OC)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 Feruloylcholine 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 Feruloylcholine
External Links
Pubchem CID	131751314
ChEBI ID	168277
HMDB ID	HMDB0032800
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)