Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199685
Common Name:	1-Carboxyethylvaline
Systematic Name:	(2S)-2-(1-carboxyethylamino)-3-methyl-butanoic acid
RefMet Name:	1-Carboxyethylvaline
Synonyms:	[PubChem Synonyms]
Exact Mass:	189.1001 (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:	C8H15NO4
InChIKey:	MHWYRGPPKCKIQY-GDVGLLTNSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Valine and derivatives
SMILES:	CC(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:	145900340
HMDB ID:	HMDB0240627

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