Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50334
Common Name:	Cyclohex-2-enone
Systematic Name:	cyclohex-2-en-1-one
RefMet Name:	Cyclohex-2-enone
Synonyms:	1-cyclohexen-3-one; 2-cyclohexenone; 3-oxocyclohexene; cyclohex-2-enone; cyclohexen-3-one [PubChem Synonyms]
Exact Mass:	96.0575 (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:	C6H8O
InChIKey:	FWFSEYBSWVRWGL-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Cyclohexenones [C0004325]
SMILES:	C1C=CC(=O)CC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13594
CHEBI ID:	15977
HMDB ID:	HMDB0245089
KEGG ID:	C02395
MetaCyc ID:	CPD-282
Plant Metabolite Hub(Pmhub):	MS000017553

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