Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201529
Common Name:	Cyclo(Phe-Glu)
Systematic Name:	3-[(2S,5S)-5-benzyl-3,6-dioxo-piperazin-2-yl]propanoic acid
RefMet Name:	Cyclo(Phe-Glu)
Synonyms:	Cyclo(L-Phe-L-Glu) [PubChem Synonyms]
Exact Mass:	276.1110 (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:	C14H16N2O4
InChIKey:	BBWGOIQLDWZWMM-QWRGUYRKSA-N
ClassyFire superclass:	Organic acids
ClassyFire subclass:	Amino acids and peptides
ClassyFire direct parent:	Cyclic dipeptides
SMILES:	c1ccc(cc1)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1
Studies:	Available studies (via RefMet name)

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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