Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5445
Common Name:	Sulcatone
Systematic Name:	6-Methyl-5-hepten-2-one
RefMet Name:	Sulcatone
Synonyms:	[PubChem Synonyms]
Exact Mass:	126.1045 (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:	C8H14O
InChIKey:	UHEPJGULSIKKTP-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Oxygenated hydrocarbons [FA12]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=CCCC(=O)C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9862
LIPID MAPS ID:	LMFA12000039
CHEBI ID:	16310
HMDB ID:	HMDB0035915
KEGG ID:	C07287
Chemspider ID:	9478
MetaCyc ID:	CPD-7969
Plant Metabolite Hub(Pmhub):	MS000016176

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