Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71290
Common Name:	gamma-Glutamyl-beta-cyanoalanine
Systematic Name:	(2S)-2-amino-5-[[(1S)-1-carboxy-2-cyano-ethyl]amino]-5-oxo-pentanoic acid
RefMet Name:	gamma-Glutamyl-beta-cyanoalanine
Synonyms:	3-Cyano-N-L-gamma-glutamyl-L-alanine; L-Alanine, 3-cyano-N-L-gamma-glutamyl-; C05711 [PubChem Synonyms]
Exact Mass:	243.0855 (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:	C9H13N3O5
InChIKey:	QUAADUAOVLZBJM-WDSKDSINSA-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:	Dipeptides [C0004830]
SMILES:	C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53297342
CHEBI ID:	10565
HMDB ID:	HMDB0060478
KEGG ID:	C05711
Plant Metabolite Hub(Pmhub):	MS000018845

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