Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5464
Common Name:	2-Tridecanone
Systematic Name:	Tridecan-2-one
RefMet Name:	2-Tridecanone
Synonyms:	[PubChem Synonyms]
Exact Mass:	198.1984 (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:	C13H26O
InChIKey:	CYIFVRUOHKNECG-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Oxygenated hydrocarbons [FA12]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11622
LIPID MAPS ID:	LMFA12000058
CHEBI ID:	77928
HMDB ID:	HMDB0034148
Chemspider ID:	11132
MetaCyc ID:	CPD-7901
EPA CompTox DB:	DTXCID302070
Plant Metabolite Hub(Pmhub):	MS000179936

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	10
van der Waals Molecular volume:	239.61 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	4.50
Molar Refractivity:	62.53
Fraction sp3 Carbons:	0.92
sp3 Carbons:	12

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