Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201520
Common Name:	N-Lactoyl phenylalanine
Systematic Name:	(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenyl-propanoic acid
RefMet Name:	N-Lactoyl phenylalanine
Synonyms:	Lactoyl Phenylalanine; N-Lactoyl-L-Phenylalanine [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:	IIRJJZHHNGABMQ-WPRPVWTQSA-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:	C[C@@H](C(=O)N[C@@H](Cc1ccccc1)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:	11075454
HMDB ID:	HMDB0062175
Plant Metabolite Hub(Pmhub):	MS000237445

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