Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38826
Common Name:	4,8 dimethylnonanoyl carnitine
Systematic Name:	3-[(4,8-dimethylnonanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	329.2566 (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:	C18H35NO4
InChIKey:	DDTDJDZHDFMZED-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
SMILES:	CC(C)CCCC(C)CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	53477801
LIPID MAPS ID:	LMFA07070046
CHEBI ID:	63874
HMDB ID:	HMDB0006202
Chemspider ID:	21233922

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