In-Silico Structure Database (LMISSD)
Common Name
PE(18:1(9Z)/22:2(13Z,16Z))
Systematic Name
1-(9Z-octadecenoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010651
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
797.593457
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
JCOVYOJDJNKLNY-NSEUMGHWSA-N
InChi (Click to copy)
InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,23,43H,3-10,12,14-16,20-22,24-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,23-18-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
875.01
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
14.54
Molar Refractivity
231.24