In-Silico Structure Database (LMISSD)
Common Name
PE(P-18:0/20:1(11Z))
Systematic Name
1-(1Z-octadecenyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030053
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
757.598542
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
String Representations
InChiKey (Click to copy)
HXUHHWPZGOIBGO-HBHQMZOPSA-N
InChi (Click to copy)
InChI=1S/C43H84NO7P/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/h17,19,35,38,42H,3-16,18,20-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,38-35-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
836.90
Topological Polar Surface Area
117.31
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
14.81
Molar Refractivity
221.71