Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13425
Common Name:	PC(16:0/26:2(5Z,9Z))
Systematic Name:	1-hexadecanoyl-2-(5Z,9Z-hexacosadienoyl)-sn-glycero-3-phosphocholine
Synonyms:	3,5,8-Trioxa-4-phosphatetratriaconta-13,17-dien-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, inner salt, 4-oxide, [R-(Z,Z)]-; PC(16:0/26:2) [PubChem Synonyms]
Exact Mass:	869.6874 (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:	C50H96NO8P
InChIKey:	ITFWNTFYLTWDNT-DDPSORSSSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CCCCCCCCCCCCCCCC/C=CCC/C=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Studies:	-

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PubChem CID:	24778751
LIPID MAPS ID:	LMGP01010665
CHEBI ID:	86418

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