Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13607
Common Name:	PC(20:0/20:0)
Systematic Name:	1,2-dieicosanoyl-sn-glycero-3-phosphocholine
RefMet Name:	PC 20:0/20:0
Synonyms:	3,5,9-Trioxa-4-phosphanonacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxoeicosyl)oxy]-, inner salt, 4-oxide, (R)-; 1,2-Diarachidoyl-sn-glycero-3-phosphocholine; L-alpha-Diarachidinoyl lecithin [PubChem Synonyms]
Exact Mass:	845.6874 (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:	C48H96NO8P
InChIKey:	YKIOPDIXYAUOFN-YACUFSJGSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	22880141
LIPID MAPS ID:	LMGP01011014
HMDB ID:	HMDB0008274
Chemspider ID:	18879817

Calculated physicochemical properties (?):

Heavy Atoms:	58
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	48
van der Waals Molecular volume:	934.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.19 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	9
logP:	15.16
Molar Refractivity:	243.28
Fraction sp3 Carbons:	0.96
sp3 Carbons:	46

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