Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199702
Common Name:	Arachidonoylcholine
Systematic Name:	(5Z,8Z,11Z,14Z)-Eicosa-5,8,11,14-tetraenoylcholine
RefMet Name:	Arachidonoylcholine
Synonyms:	Choline arachidonate [PubChem Synonyms]
Exact Mass:	390.3372 (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:	C25H44NO2
InChIKey:	NJSSWIYQGNCVTH-SNPVRQPZSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Quaternary ammonium salts
ClassyFire direct parent:	Acyl cholines
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OCC[N+](C)(C)C
Studies:	Available studies (via RefMet name)

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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