Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14791
Common Name:	PC(O-20:0/22:2(13Z,16Z))
Systematic Name:	1-eicosyl-2-(13Z,16Z-docosadienoyl)-glycero-3-phosphocholine
Synonyms:	[PubChem Synonyms]
Exact Mass:	855.7081 (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:	C50H98NO7P
InChIKey:	SANJRNZKPWGLEP-FPOWPXLSSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	1-alkyl,2-acylglycerophosphocholines [GP0102]
SMILES:	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52923860
LIPID MAPS ID:	LMGP01020242
CHEBI ID:	86450

Calculated physicochemical properties (?):

Heavy Atoms:	59
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	48
van der Waals Molecular volume:	958.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.12 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	8
logP:	16.25
Molar Refractivity:	252.68
Fraction sp3 Carbons:	0.90
sp3 Carbons:	45

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