Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	105196
Common Name:	Cyclo(Ala-Leu)
Systematic Name:	(3S,6S)-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
RefMet Name:	Cyclo(Ala-Leu)
Synonyms:	[PubChem Synonyms]
Exact Mass:	184.1212 (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:	C9H16N2O2
InChIKey:	DBJPZCJQDRPOME-BQBZGAKWSA-N
ClassyFire superclass:	Organic acids [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Amino acids [C0004176]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)C[C@H]1C(=O)N[C@@H](C)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:	13879946
CHEBI ID:	209939
Natural Products Atlas ID:	NPA014068
NP-MRD ID(NMR):	NP0010970

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