Metabolomics Structure Database

 
MW REGNO: 37989
Common Name:2-Pyrrolidinone
Systematic Name:pyrrolidin-2-one
RefMet Name:2-Pyrrolidinone
Synonyms: [PubChem Synonyms]
Exact Mass:
85.0528 (neutral)    Calculate m/z:
Formula:C4H7NO
InChIKey:HNJBEVLQSNELDL-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Pyrrolidines [C0000218]
ClassyFire subclass:Pyrrolidones [C0001158]
ClassyFire direct parent:Pyrrolidine-2-ones [C0003031]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C1CC(=O)NC1
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:12025
CHEBI ID:36592
HMDB ID:HMDB0002039
KEGG ID:C11118
Chemspider ID:11530
METLIN ID:6452
NP-MRD ID(NMR):NP0000769
EPA CompTox DB:DTXCID707246
Plant Metabolite Hub(Pmhub):MS000138607

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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