In-Silico Structure Database (LMISSD)
Common Name
PE(22:4(7Z,10Z,13Z,16Z)/18:1(9Z))
Systematic Name
1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011114
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
793.562157
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
PQCDVFVOQBZXJA-BYQCZQGLSA-N
InChi (Click to copy)
InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,25,27,43H,3-10,12,14-16,20,24,26,28-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,23-18-,27-25-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
869.73
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
14.09
Molar Refractivity
231.05