Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48555
Common Name:	N-(4-Hydroxycinnamoyl)tyrosine
Systematic Name:	3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid
RefMet Name:	N-(p-Coumaroyl)tyrosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	327.1107 (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:	C18H17NO5
InChIKey:	LEEDEKWKJVUWGA-YKXBDCQTSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
SMILES:	c1cc(ccc1/C=C/C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15825666
HMDB ID:	HMDB0039502
Plant Metabolite Hub(Pmhub):	MS000004935
PhytoHub ID:	PHUB000597

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