In-Silico Structure Database (LMISSD)
Common Name
PE(P-22:1(9Z)/18:2(8E,12Z)(10OH[R]))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(10R-HODE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029F2E
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)
YADDCBXEUWLOCC-MJFVOXMQSA-N
InChi (Click to copy)
InChI=1S/C45H84NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-29-25-24-28-32-36-43(47)35-31-27-10-8-6-4-2/h18-19,27,31-32,34,36,39,43-44,47H,3-17,20-26,28-30,33,35,37-38,40-42,46H2,1-2H3,(H,49,50)/b19-18-,31-27-,36-32+,39-34-/t43-,44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCC/C=C/[C@H](O)C/C=C\CCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC