In-Silico Structure Database (LMISSD)
Common Name
PE(P-20:0/22:2(13Z,16Z))
Systematic Name
1-(1Z-eicosenyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030090
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
811.645492
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
String Representations
InChiKey (Click to copy)
PJOSVTCVRHOYTB-BCTINRSXSA-N
InChi (Click to copy)
InChI=1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,42,46H,3-10,12,14-16,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b13-11-,19-17-,42-39-/t46-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
903.46
Topological Polar Surface Area
117.31
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
16.14
Molar Refractivity
240.08