Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199699
Common Name:	1-Carboxyethylleucine
Systematic Name:	(2S)-2-(1-carboxyethylamino)-4-methyl-pentanoic acid
RefMet Name:	1-Carboxyethylleucine
Synonyms:	[PubChem Synonyms]
Exact Mass:	203.1158 (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:	C9H17NO4
InChIKey:	DBYZWPUDPKAERO-MLWJPKLSSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Leucine and derivatives
SMILES:	CC(C)C[C@@H](C(=O)O)NC(C)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	145884707
HMDB ID:	HMDB0240626

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