In-Silico Structure Database (LMISSD)
Common Name
PE(22:2(13Z,16Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011093
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
821.593457
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
INZAMRUTEGCNIK-OWHJLNLNSA-N
InChi (Click to copy)
InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,45H,3-10,15-16,21-25,27,29-44,48H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,20-18-,28-26-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
904.33
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
14.87
Molar Refractivity
240.28