In-Silico Structure Database (LMISSD)
Common Name
PE(O-18:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-octadecyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020092
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
753.567242
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
String Representations
InChiKey (Click to copy)
LRBBGQHIVCMVRY-PQNGYSQDSA-N
InChi (Click to copy)
InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,30-28-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
831.62
Topological Polar Surface Area
117.31
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
14.30
Molar Refractivity
222.26