In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/20:4(5Z,8Z,11Z,13E)(15Ke))
Systematic Name
1-(9Z-tetradecenoyl)-2-(15-Oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AKJ
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)
AINHBDRPGGIFIE-GWVMPAMWSA-N
InChi (Click to copy)
InChI=1S/C39H66NO9P/c1-3-5-7-8-9-10-12-16-19-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-20-17-14-11-13-15-18-21-25-29-36(41)28-24-6-4-2/h8-9,11,13,17-18,20-21,25,29,37H,3-7,10,12,14-16,19,22-24,26-28,30-35,40H2,1-2H3,(H,44,45)/b9-8-,13-11-,20-17-,21-18-,29-25+/t37-/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(CCCCCCC/C=C\CCCC)=O