In-Silico Structure Database (LMISSD)
Common Name
PE(P-16:0/20:1(11Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030025
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
729.567242
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
String Representations
InChiKey (Click to copy)
MFRYWKSWYSTLOB-KHFVPPDWSA-N
InChi (Click to copy)
InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,33,36,40H,3-16,18,20-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b19-17-,36-33-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
802.30
Topological Polar Surface Area
117.31
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
14.03
Molar Refractivity
212.47