Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201526
Common Name:	Cyclo(Pro-Pro)
Systematic Name:	1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
RefMet Name:	Cyclo(Pro-Pro)
Synonyms:	Cyclo(L-Pro-L-Pro) [PubChem Synonyms]
Exact Mass:	194.1055 (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:	C10H14N2O2
InChIKey:	BKASXWPLSXFART-YUMQZZPRSA-N
ClassyFire superclass:	Organic acids
ClassyFire subclass:	Amino acids and peptides
ClassyFire direct parent:	Cyclic dipeptides
SMILES:	C1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2C1
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