Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201135
Common Name:	Cyclo(Leu-Pro)
Systematic Name:	(3S,8aS)-3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
RefMet Name:	Cyclo(Leu-Pro)
Synonyms:	[PubChem Synonyms]
Exact Mass:	210.1368 (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:	C11H18N2O2
InChIKey:	SZJNCZMRZAUNQT-IUCAKERBSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Alpha amino acids and derivatives
SMILES:	CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	7074739
CHEBI ID:	133094
HMDB ID:	HMDB0034276
Chemspider ID:	5428292
Plant Metabolite Hub(Pmhub):	MS000004855

Calculated physicochemical properties:

No data available

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