Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43746
Common Name:	N-[4'-hydroxy-(E)-cinnamoyl]-L-aspartic acid
Systematic Name:	2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid
RefMet Name:	N-[4'-hydroxy-(E)-cinnamoyl]-L-aspartic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	279.0743 (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:	C13H13NO6
InChIKey:	FKBRNPNAUOXZMQ-ZZXKWVIFSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Aspartic acid and derivatives [C0004317]
SMILES:	c1cc(ccc1/C=C/C(=O)NC(CC(=O)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:	24891369
CHEBI ID:	174662
HMDB ID:	HMDB0029234
Plant Metabolite Hub(Pmhub):	MS000051965
PhytoHub ID:	PHUB000577

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