Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42265
Common Name:	Heptanoylcarnitine
Systematic Name:	3-(heptanoyloxy)-4-(trimethylazaniumyl)butanoate
RefMet Name:	CAR 7:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	273.1940 (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:	C14H27NO4
InChIKey:	VDPCTFWULDLKHT-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
SMILES:	CCCCCCC(=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:	6426896
LIPID MAPS ID:	LMFA07070068
CHEBI ID:	74303
HMDB ID:	HMDB0013238
Chemspider ID:	4932315

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