In-Silico Structure Database (LMISSD)
Common Name
PE(32:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name
1-dotriacontanoyl-2-(12S-HETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029D8Q
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
979.760522
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
RATKKBMZKLXWEI-PUXALYOXSA-N
InChi (Click to copy)
InChI=1S/C57H106NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-40-44-48-56(60)64-52-55(53-66-68(62,63)65-51-50-58)67-57(61)49-45-41-37-34-33-35-39-43-47-54(59)46-42-38-10-8-6-4-2/h34-35,37-39,42-43,47,54-55,59H,3-33,36,40-41,44-46,48-53,58H2,1-2H3,(H,62,63)/b37-34-,39-35-,42-38-,47-43+/t54-,55+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O