In-Silico Structure Database (LMISSD)
Common Name
PE(22:2(13Z,16Z)/22:2(13Z,16Z))
Systematic Name
1-2-di-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011099
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
851.640407
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
INYUHEZMPRZGOO-HLWJJLCISA-N
InChi (Click to copy)
InChI=1S/C49H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,47H,3-10,15-16,21-46,50H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t47-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
0
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
941.57
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
15.88
Molar Refractivity
249.61