Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	147001
Common Name:	Cyclo(His-Pro)
Systematic Name:	(3S,8aS)-3-[(1H-imidazol-5-yl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
RefMet Name:	Cyclo(His-Pro)
Synonyms:	(3S,8aS)-3-(1H-Imidazol-4-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; cyclo(histidyl-prolyl); cyclo(L-His-L-Pro); Histidyl-proline diketopiperazine; Histidyl-proline-diketopiperazine [PubChem Synonyms]
Exact Mass:	234.1117 (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:	C11H14N4O2
InChIKey:	NAKUGCPAQTUSBE-IUCAKERBSA-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]
SMILES:	C1C[C@H]2C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N2C1
Studies:	Available studies (via RefMet name)

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PubChem CID:	449094
Drugbank ID:	DB02414

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