Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50518
Common Name:	Cyclopentanone
Systematic Name:	cyclopentanone
RefMet Name:	Cyclopentanone
Synonyms:	cyclopentanone; ketocyclopentane; ketopentamethylene; oxocyclopentane [PubChem Synonyms]
Exact Mass:	84.0575 (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:	C5H8O
InChIKey:	BGTOWKSIORTVQH-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Cyclic ketones [C0003487]
Massbank MS spectra:	View MS spectra
SMILES:	C1CCC(=O)C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8452
CHEBI ID:	16486
HMDB ID:	HMDB0031407
KEGG ID:	C00557
MetaCyc ID:	CYCLOPENTANONE
EPA CompTox DB:	DTXCID209154
Plant Metabolite Hub(Pmhub):	MS000016904

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