Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52707
Common Name:	O-oleoylcarnitine
Systematic Name:	3-[(9Z)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms:	(9Z)-octadec-9-enoylcarnitine; 3-[(9Z)-octadec-9-enoyloxy]-4-(trimethylammonio)butanoate; acylcarnitine C18:1; oleoylcarnitine [PubChem Synonyms]
Exact Mass:	425.3505 (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:	C25H47NO4
InChIKey:	IPOLTUVFXFHAHI-SEYXRHQNSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6441392
LIPID MAPS ID:	LMFA07070096
CHEBI ID:	72689

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