Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	125277
Common Name:	Cyclo(Leu-Phe)
Systematic Name:	(3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione
RefMet Name:	Cyclo(Leu-Phe)
Synonyms:	[PubChem Synonyms]
Exact Mass:	260.1525 (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:	C15H20N2O2
InChIKey:	QPDMOMIYLJMOQJ-STQMWFEESA-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:	Amino acids and derivatives [C0000347]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7076347
HMDB ID:	HMDB0094673
CHEMBL ID:	CHEMBL189999
Plant Metabolite Hub(Pmhub):	MS000010970

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