Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71627
Common Name:	Pyroglutamylvaline
Systematic Name:	(2S)-2-[[(2S)-5-ketoprolyl]amino]-3-methyl-butyric acid
RefMet Name:	PyroGlu-Val
Synonyms:	[PubChem Synonyms]
Exact Mass:	228.1110 (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:	C10H16N2O4
InChIKey:	DTSWLLBBGHRXQH-XPUUQOCRSA-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:	CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	152416
CHEBI ID:	132991
HMDB ID:	HMDB0094651
EPA CompTox DB:	DTXCID70218377
Plant Metabolite Hub(Pmhub):	MS000155086

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