In-Silico Structure Database (LMISSD)
Common Name
PE(18:0/20:3(8Z,11Z,14Z))
Systematic Name
1-octadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011202
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
769.562157
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
XJPVAWWHABLYPE-KPRICRNFSA-N
InChi (Click to copy)
InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,41H,3-10,12,14-16,18,20-21,23,25-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-/t41-/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(CCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
840.41
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
13.76
Molar Refractivity
222.00