In-Silico Structure Database (LMISSD)

Common Name
PC(P-20:0/22:0)
Systematic Name
1-(1Z-eicosenyl)-2-docosanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01030100
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
857.723742
Formula
C50H100NO7P
Predict MS/MS spectrum (Neg. Mode)
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]

String Representations

InChiKey (Click to copy)
XZLIQKAAADYDDU-SMXHJUKLSA-N
InChi (Click to copy)
InChI=1S/C50H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h42,45,49H,6-41,43-44,46-48H2,1-5H3/b45-42-/t49-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 960.64
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 16.54
Molar Refractivity 252.03