In-Silico Structure Database (LMISSD)
Common Name
PE(38:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-octatriacontanoyl-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029EJX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1093.828602
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
YLZDFMDYMIKZHK-WVLAPVAWSA-N
InChi (Click to copy)
InChI=1S/C63H116NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-47-62(67)71-53-55(54-73-76(69,70)72-50-49-64)74-63(68)48-44-46-60-61(75-60)51-57-56(58(65)52-59(57)66)45-42-40-10-8-6-4-2/h40,42,51,55-56,58,60-61,65H,3-39,41,43-50,52-54,64H2,1-2H3,(H,69,70)/b42-40-,57-51+/t55-,56?,58?,60?,61?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O