In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/20:4(5Z,9E,11Z,14Z)(8Ke))
Systematic Name
1-(9Z-tetradecenoyl)-2-(8-Oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AKN
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
723.447522
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
WXKFLUJINOLROR-LEGDMTSTSA-N
InChi (Click to copy)
InChI=1S/C39H66NO9P/c1-3-5-7-9-11-13-15-17-19-21-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-22-25-29-36(41)28-24-20-18-16-14-12-10-8-6-4-2/h9,11-12,14,18,20,22,24-25,28,37H,3-8,10,13,15-17,19,21,23,26-27,29-35,40H2,1-2H3,(H,44,45)/b11-9-,14-12-,20-18-,25-22-,28-24+/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O