In-Silico Structure Database (LMISSD)
Common Name
PE(13:0/20:3(8Z,11Z,14Z))
Systematic Name
1-tridecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010398
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
699.483907
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
FJGGKCIODUWCEV-IDSPQAJUSA-N
InChi (Click to copy)
InChI=1S/C38H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,36H,3-10,12,14-15,18,21-35,39H2,1-2H3,(H,42,43)/b13-11-,17-16-,20-19-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
0
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
753.91
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
11.81
Molar Refractivity
198.92