Metabolomics Structure Database

 
MW REGNO: 141140
Common Name:Cyclo(Phe-Pro)
Systematic Name:(3S,8aS)-3-benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
RefMet Name:Cyclo(Phe-Pro)
Synonyms: [PubChem Synonyms]
Exact Mass:
244.1212 (neutral)    Calculate m/z:
Formula:C14H16N2O2
InChIKey:QZBUWPVZSXDWSB-RYUDHWBXSA-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:c1ccc(cc1)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:443440
CHEBI ID:69440
CHEMBL ID:CHEMBL512845

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 3  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 229.16 Å3 molecule-1  
Toplogical Polar Sufrace Area: 49.41 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 4  
logP: 1.58  
Molar Refractivity: 68.33  
Fraction sp3 Carbons: 0.43  
sp3 Carbons: 6  

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

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