Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38859
Common Name:	2,6 dimethylheptanoyl carnitine
Systematic Name:	3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate
RefMet Name:	CAR 7:0;2Me,6Me
Synonyms:	[PubChem Synonyms]
Exact Mass:	301.2253 (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:	C16H31NO4
InChIKey:	QBYXBONNCVATNQ-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)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	53477823
LIPID MAPS ID:	LMFA07070029
CHEBI ID:	84095
HMDB ID:	HMDB0006320
Chemspider ID:	21239016

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