Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201133
Common Name:	Caffeoylcholine
Systematic Name:	2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl-trimethyl-ammonium
RefMet Name:	Caffeoylcholine
Synonyms:	[PubChem Synonyms]
Exact Mass:	266.1392 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H20NO4
InChIKey:	HLGBXKIGYXVIFU-UHFFFAOYSA-O
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Cinnamic acids and derivatives
ClassyFire subclass:	Hydroxycinnamic acids and derivatives
ClassyFire direct parent:	Coumaric acids and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	C[N+](C)(C)CCOC(=O)/C=C/c1ccc(c(c1)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6440794
CHEBI ID:	186964
Chemspider ID:	4945043

Calculated physicochemical properties:

No data available

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y