Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	156935
Common Name:	Oleoylcholine
Systematic Name:	(9Z)-Octadecenoylcholine
RefMet Name:	Oleoylcholine
Synonyms:	Choline oleate [PubChem Synonyms]
Exact Mass:	368.3529 (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:	C23H46NO2
InChIKey:	PVXGXBXEHLTWOE-SEYXRHQNSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Quaternary ammonium salts [C0000503]
ClassyFire direct parent:	Acyl cholines
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)OCC[N+](C)(C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	59040790
CHEBI ID:	133693
HMDB ID:	HMDB0240596

Calculated physicochemical properties:

No data available

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