Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65398
Common Name:	2-octenoyl-L-carnitine
Systematic Name:	(3S)-3-[(2E)-oct-2-enoyloxy]-4-(trimethylazaniumyl)butanoate
RefMet Name:	CAR 8:1(2)
Synonyms:	(3S)-3-[(2E)-oct-2-enoyloxy]-4-(trimethylammonio)butanoate; (E)-2-octenoyl-L-carnitine; 2-octenoylcarnitine [PubChem Synonyms]
Exact Mass:	285.1940 (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:	C15H27NO4
InChIKey:	LOSHAHDSFZXVCT-LXKVQUBZSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCC/C=C/C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	70679121
LIPID MAPS ID:	LMFA07070035
CHEBI ID:	71012
HMDB ID:	HMDB0013324

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