In-Silico Structure Database (LMISSD)
Common Name
PE(P-22:1(9Z)/20:4(5Z,7E,11Z,14Z)(9Ke))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(9-Oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029F2R
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
819.577807
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
QWTAQKIXZUKUEV-IJDRVEHASA-N
InChi (Click to copy)
InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-32-36-41-53-43-46(44-55-57(51,52)54-42-40-48)56-47(50)39-35-31-28-30-34-38-45(49)37-33-29-26-24-12-10-8-6-4-2/h12,19-20,24,28-30,33-34,36,38,41,46H,3-11,13-18,21-23,25-27,31-32,35,37,39-40,42-44,48H2,1-2H3,(H,51,52)/b20-19-,24-12-,30-28-,33-29-,38-34+,41-36-/t46-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C=C\C(=O)C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC