Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4489
Common Name:	9,12-Hexadecadienylcarnitine
Systematic Name:	O-9Z,12Z-Hexadecadienoyl-R-carnitine
Synonyms:	[PubChem Synonyms]
Exact Mass:	423.3349 (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:	C25H45NO4
InChIKey:	MJLXQSQYKZWZCB-DQFWFXSYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
SMILES:	CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	6450015
LIPID MAPS ID:	LMFA07070009
CHEBI ID:	84098
HMDB ID:	HMDB0006469
Chemspider ID:	4952667

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