Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66254
Common Name:	O-behenoylcarnitine
Systematic Name:	3-(docosyloxy)-4-(trimethylazaniumyl)butanoate
RefMet Name:	CAR 22:0
Synonyms:	3-(docosyloxy)-4-(trimethylammonio)butanoate; O-docosanoylcarnitine; behenoylcarnitine; docosanoylcarnitine [PubChem Synonyms]
Exact Mass:	483.4288 (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:	C29H57NO4
InChIKey:	IUMXSSOVGPXXJL-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
SMILES:	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71464577
LIPID MAPS ID:	LMFA07070089
CHEBI ID:	73105
HMDB ID:	HMDB0062468

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