Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14881
Common Name:	PC(P-20:0/17:2(9Z,12Z))
Systematic Name:	1-(1Z-eicosenyl)-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phosphocholine
Synonyms:	[PubChem Synonyms]
Exact Mass:	783.6142 (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:	C45H86NO7P
InChIKey:	CMXVZLDXNTVNKR-TZYRJPHESA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
SMILES:	CCCCCCCCCCCCCCCCCC/C=COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=CC/C=CCCCC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52923996
LIPID MAPS ID:	LMGP01030084

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