Metabolomics Structure Database

 
MW REGNO: 43120
Common Name:Phensuximide
Systematic Name:1-methyl-3-phenylpyrrolidine-2,5-dione
RefMet Name:Phensuximide
Synonyms: [PubChem Synonyms]
Exact Mass:
189.0790 (neutral)    Calculate m/z:
Formula:C11H11NO2
InChIKey:WLWFNJKHKGIJNW-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Pyrrolidines [C0000218]
ClassyFire subclass:Phenylpyrrolidines [C0002336]
ClassyFire direct parent:Phenylpyrrolidines [C0002336]
Massbank MS spectra:View MS spectra
SMILES:CN1C(=O)CC(c2ccccc2)C1=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6839
CHEBI ID:8079
HMDB ID:HMDB0014970
KEGG ID:C07437
Chemspider ID:6578
EPA CompTox DB:DTXCID903460
Plant Metabolite Hub(Pmhub):MS000021273

Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 2  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 178.62 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.38 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 3  
logP: 1.16  
Molar Refractivity: 51.58  
Fraction sp3 Carbons: 0.27  
sp3 Carbons: 3  

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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