In-Silico Structure Database (LMISSD)
Common Name
PE(P-18:0/18:3(9Z,12Z,15Z))
Systematic Name
1-(1Z-octadecenyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030048
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
725.535942
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
String Representations
InChiKey (Click to copy)
HPHHFTRFOIRIAI-AMYUOJRJSA-N
InChi (Click to copy)
InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,33,36,40H,3-5,7,9-11,13,15-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,20-18-,36-33-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
797.02
Topological Polar Surface Area
117.31
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
13.58
Molar Refractivity
212.28