In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/22:6(4Z,7Z,10Z,13Z,16Z,18E)(20OH))
Systematic Name
1-dodecanoyl-2-(20-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AE6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
723.447522
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
HBQMOQGEIUOMMF-KMTRIJNWSA-N
InChi (Click to copy)
InChI=1S/C39H66NO9P/c1-3-5-6-7-8-17-21-24-27-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-28-25-22-19-16-14-12-10-9-11-13-15-18-20-23-26-29-36(41)4-2/h9-10,13-16,20,22-23,25-26,29,36-37,41H,3-8,11-12,17-19,21,24,27-28,30-35,40H2,1-2H3,(H,44,45)/b10-9-,15-13-,16-14-,23-20-,25-22-,29-26+/t36?,37-/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)COC(CCCCCCCCCCC)=O