Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13567
Common Name:	PC(18:2(9Z,12Z)/18:2(9Z,12Z))
Systematic Name:	1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
Synonyms:	3,5,9-Trioxa-4-phosphaheptacosa-18,21-dien-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9,12-octadecadienyl)oxy]-, inner salt, 4-oxide, [R-(all-Z)]-; 3,5,9-Trioxa-4-phosphaheptacosa-18,21-dien-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9,12-octadecadienyl)oxy]-, hydroxide, inner salt, 4-oxide, [R-(all-Z)]-; Choline, hydroxide, dihydrogen phosphate, inner salt, ester with 1,2-dilinolein, L-(+)-; Linolein, 1,2-di-, dihydrogen phosphate, monoester with choline hydroxide, inner salt, L-(+)-; (1,2-Dilinoleoyl)-3-lecithin; 1,2-Dilinoleoyl-sn-3-glycerophosphorylcholine [PubChem Synonyms]
Exact Mass:	781.5622 (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:	C44H80NO8P
InChIKey:	FVXDQWZBHIXIEJ-LNDKUQBDSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5288075
LIPID MAPS ID:	LMGP01010937
CHEBI ID:	42027
HMDB ID:	HMDB0008138
Chemspider ID:	4450312
Plant Metabolite Hub(Pmhub):	MS000015358

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