In-Silico Structure Database (LMISSD)
Common Name
PE(P-20:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,18E)(20OH))
Systematic Name
1-(1Z,9Z-eicosadienyl)-2-(20-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029FXI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
817.562157
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
QGJFERGPDAKGAW-HOYNBROPSA-N
InChi (Click to copy)
InChI=1S/C47H80NO8P/c1-3-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-37-41-53-43-46(44-55-57(51,52)54-42-40-48)56-47(50)39-36-33-30-27-24-21-18-15-14-17-20-23-26-29-32-35-38-45(49)4-2/h13-16,20-21,23-24,29-30,32-33,35,37-38,41,45-46,49H,3-12,17-19,22,25-28,31,34,36,39-40,42-44,48H2,1-2H3,(H,51,52)/b15-14-,16-13-,23-20-,24-21-,32-29-,33-30-,38-35+,41-37-/t45?,46-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCC