Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70437
Common Name:	Caffeic acid phenethyl ester
Systematic Name:	2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms:	Phenethyl caffeate; CAPE; Capeee; Phenylethyl caffeate; phenethyl 3-(3,4-dihydroxyphenyl)acrylate [PubChem Synonyms]
Exact Mass:	284.1049 (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:	C17H16O4
InChIKey:	SWUARLUWKZWEBQ-VQHVLOKHSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Coumaric acids and derivatives [C0000059]
SMILES:	c1ccc(cc1)CCOC(=O)/C=C/c1ccc(c(c1)O)O
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281787
HMDB ID:	HMDB0302344
KEGG ID:	C10484
EPA CompTox DB:	DTXCID40810387
Plant Metabolite Hub(Pmhub):	MS000021671

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