Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199686
Common Name:	1-Carboxyethylphenylalanine
Systematic Name:	(2S)-2-(1-carboxyethylamino)-3-phenyl-propanoic acid
RefMet Name:	1-Carboxyethylphenylalanine
Synonyms:	[PubChem Synonyms]
Exact Mass:	237.1001 (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:	C12H15NO4
InChIKey:	MSBSJGQKNVMMQB-HTLJXXAVSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Phenylalanine and derivatives
SMILES:	CC(C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	59100900
HMDB ID:	HMDB0240628

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