In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/22:6(4Z,6E,10Z,13Z,16Z,19Z)(8OH))
Systematic Name
1-dodecanoyl-2-(8-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AE3
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)
RBOHJOZFYDZLBZ-IHJFEETKSA-N
InChi (Click to copy)
InChI=1S/C39H66NO9P/c1-3-5-7-9-11-13-14-15-17-18-20-24-28-36(41)29-25-22-23-27-31-39(43)49-37(35-48-50(44,45)47-33-32-40)34-46-38(42)30-26-21-19-16-12-10-8-6-4-2/h5,7,11,13,15,17,20,22-25,29,36-37,41H,3-4,6,8-10,12,14,16,18-19,21,26-28,30-35,40H2,1-2H3,(H,44,45)/b7-5-,13-11-,17-15-,23-22-,24-20-,29-25+/t36?,37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC)=O