Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5458
Common Name:	2-Nonanone
Systematic Name:	Nonan-2-one
RefMet Name:	2-Nonanone
Synonyms:	[PubChem Synonyms]
Exact Mass:	142.1358 (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:	C9H18O
InChIKey:	VKCYHJWLYTUGCC-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Oxygenated hydrocarbons [FA12]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13187
LIPID MAPS ID:	LMFA12000052
CHEBI ID:	77927
HMDB ID:	HMDB0031266
Chemspider ID:	12632
EPA CompTox DB:	DTXCID002125
Plant Metabolite Hub(Pmhub):	MS000016109

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