Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4706
Common Name:	Tridecane
Systematic Name:	tridecane
RefMet Name:	Tridecane
Synonyms:	[PubChem Synonyms]
Exact Mass:	184.2191 (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:	C13H28
InChIKey:	IIYFAKIEWZDVMP-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12388
LIPID MAPS ID:	LMFA11000001
CHEBI ID:	35998
HMDB ID:	HMDB0034284
KEGG ID:	C13834
Chemspider ID:	11882
MetaCyc ID:	CPD-7949
EPA CompTox DB:	DTXCID307266
Plant Metabolite Hub(Pmhub):	MS000016660

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