In-Silico Structure Database (LMISSD)
Common Name
PE(P-20:0/20:2(11Z,14Z))
Systematic Name
1-(1Z-eicosenyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030083
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
783.614192
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
String Representations
InChiKey (Click to copy)
PRVAHRVPZOXAPM-ZOHWEROTSA-N
InChi (Click to copy)
InChI=1S/C45H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40,44H,3-11,13,15-17,19,21-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b14-12-,20-18-,40-37-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
868.86
Topological Polar Surface Area
117.31
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
15.36
Molar Refractivity
230.85