Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204325
Common Name:	Dihomo-gamma-linolenoylcholine
Systematic Name:	2-[(8Z,11Z,14Z)-eicosa-8,11,14-trienoyl]oxyethyl-trimethyl-ammonium
Synonyms:	[PubChem Synonyms]
Exact Mass:	392.3529 (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:	C25H46NO2
InChIKey:	CPIZQONKXRTJBX-YOILPLPUSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire subclass:	Cholines
ClassyFire direct parent:	Acyl cholines
SMILES:	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OCC[N+](C)(C)C
Studies:	-

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PubChem CID:	156960908
HMDB ID:	HMDB0240646

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