Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45776
Common Name:	4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone
Systematic Name:	4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one
RefMet Name:	4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone
Synonyms:	[PubChem Synonyms]
Exact Mass:	194.1671 (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:	C13H22O
InChIKey:	QJJDNZGPQDGNDX-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C15 isoprenoids
SMILES:	CC1=C(CCC(=O)C)C(C)(C)CCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	519382
CHEBI ID:	18015
HMDB ID:	HMDB0032913
KEGG ID:	C03527
Chemspider ID:	453036
MetaCyc ID:	OXIDIZED-LATIA-LUCIFERIN
Plant Metabolite Hub(Pmhub):	MS000017974

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