In-Silico Structure Database (LMISSD)
Common Name
PE(P-18:1(9Z)/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name
1-(1Z,9Z-octadecadienyl)-2-(12S-HETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20020006
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
765.530857
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
CCKPBQIDBAGJEM-YLQXPMJTSA-N
InChi (Click to copy)
InChI=1S/C43H76NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-20-19-22-26-30-34-41(45)33-29-25-10-8-6-4-2/h14-15,20,22-23,25-26,29-30,32,34,37,41-42,45H,3-13,16-19,21,24,27-28,31,33,35-36,38-40,44H2,1-2H3,(H,47,48)/b15-14-,23-20-,26-22-,29-25-,34-30+,37-32-/t41-,42+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
835.13
Topological Polar Surface Area
137.54
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
8
logP
13.17
Molar Refractivity
223.23