In-Silico Structure Database (LMISSD)
Common Name
PE(39:0/20:4(5Z,8Z,11Z,13E)(15Ke))
Systematic Name
1-nonatriacontanoyl-2-(15-Oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029ELZ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1075.854422
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
SQKNGOZSUKMMFT-KNZQDVHMSA-N
InChi (Click to copy)
InChI=1S/C64H118NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38-41-44-47-51-55-63(67)71-59-62(60-73-75(69,70)72-58-57-65)74-64(68)56-52-48-45-42-39-36-37-40-43-46-50-54-61(66)53-49-6-4-2/h36-37,42-43,45-46,50,54,62H,3-35,38-41,44,47-49,51-53,55-60,65H2,1-2H3,(H,69,70)/b37-36-,45-42-,46-43-,54-50+/t62-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O