In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name
1-(9Z-tetradecenoyl)-2-(12S-HETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AKI
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)
CGGBCLCTDXIMAH-UPFJESBRSA-N
InChi (Click to copy)
InChI=1S/C39H68NO9P/c1-3-5-7-9-11-12-13-14-18-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-19-16-15-17-21-25-29-36(41)28-24-20-10-8-6-4-2/h9,11,16-17,19-21,24-25,29,36-37,41H,3-8,10,12-15,18,22-23,26-28,30-35,40H2,1-2H3,(H,44,45)/b11-9-,19-16-,21-17-,24-20-,29-25+/t36-,37+/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(CCCCCCC/C=C\CCCC)=O