In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/20:4(6E,8Z,11Z,14Z)(5OH[S]))
Systematic Name
1-(9Z-tetradecenoyl)-2-(5S-HETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AKQ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
725.463172
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
XDNJQSLHIFFYGZ-ZGRAYTEBSA-N
InChi (Click to copy)
InChI=1S/C39H68NO9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-36(41)29-27-31-39(43)49-37(35-48-50(44,45)47-33-32-40)34-46-38(42)30-26-24-22-20-17-14-12-10-8-6-4-2/h10-13,16,18,21,23,25,28,36-37,41H,3-9,14-15,17,19-20,22,24,26-27,29-35,40H2,1-2H3,(H,44,45)/b12-10-,13-11-,18-16-,23-21-,28-25+/t36-,37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O