In-Silico Structure Database (LMISSD)
Common Name
PE(19:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-nonadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010785
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
781.562157
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
DHBIVADINQRLKN-QYPKRWTPSA-N
InChi (Click to copy)
InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,42H,3-10,12,14-16,18,20-22,24,26-28,30,32-41,45H2,1-2H3,(H,48,49)/b13-11-,19-17-,25-23-,31-29-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
855.07
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
13.93
Molar Refractivity
226.52