In-Silico Structure Database (LMISSD)
Common Name
PE(P-22:1(9Z)/20:4(5Z,8Z,11Z,13E)(15OH[S]))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(15S-HETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029F2W
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
821.593457
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
BRGGJWJJYCLUET-QVEDSVMBSA-N
InChi (Click to copy)
InChI=1S/C47H84NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-36-41-53-43-46(44-55-57(51,52)54-42-40-48)56-47(50)39-35-31-28-25-22-20-21-24-27-30-34-38-45(49)37-33-6-4-2/h16-17,20-21,25,27-28,30,34,36,38,41,45-46,49H,3-15,18-19,22-24,26,29,31-33,35,37,39-40,42-44,48H2,1-2H3,(H,51,52)/b17-16-,21-20-,28-25-,30-27-,38-34+,41-36-/t45-,46+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC