In-Silico Structure Database (LMISSD)
Common Name
PE(P-22:1(9Z)/18:2(9Z,12Z)(8OH[S]))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(8S-HODE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029F2J
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
797.593457
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
OLYBHMPKMIPVOP-PNENKEJWSA-N
InChi (Click to copy)
InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-30-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-29-28-32-36-43(47)35-31-27-25-12-10-8-6-4-2/h12,19-20,25,31,34-35,39,43-44,47H,3-11,13-18,21-24,26-30,32-33,36-38,40-42,46H2,1-2H3,(H,49,50)/b20-19-,25-12-,35-31-,39-34-/t43-,44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCC[C@H](O)/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC