In-Silico Structure Database (LMISSD)
Common Name
PE(18:3(6Z,9Z,12Z)/17:0)
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-heptadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010687
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
727.515207
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
HYWGZGQVYZSZIT-IVOLSJKTSA-N
InChi (Click to copy)
InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,38H,3-10,12,14-16,18,20-21,23,25-37,41H2,1-2H3,(H,44,45)/b13-11-,19-17-,24-22-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
788.51
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
12.59
Molar Refractivity
208.15