Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66233
Common Name:	(5Z)-13-carboxytridec-5-enoylcarnitine
Systematic Name:	3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms:	3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylammonio)butanoate [PubChem Synonyms]
Exact Mass:	399.2621 (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:	C21H37NO6
InChIKey:	HXMYXBDOFWDFBU-CLFYSBASSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
SMILES:	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC/C=CCCCCCCCC(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71464551
LIPID MAPS ID:	LMFA07070018
CHEBI ID:	73069
HMDB ID:	HMDB0240754

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