Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47734
Common Name:	2-Acetylpyrrolidine
Systematic Name:	1-(pyrrolidin-2-yl)ethan-1-one
RefMet Name:	2-Acetylpyrrolidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	113.0841 (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:	C6H11NO
InChIKey:	FYCFJMPASVKULQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolidines [C0000218]
ClassyFire subclass:	Pyrrolidines [C0000218]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	CC(=O)C1CCCN1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	550747
CHEBI ID:	166577
HMDB ID:	HMDB0037293
Chemspider ID:	479117
EPA CompTox DB:	DTXCID80966650

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