In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/20:4(5Z,8Z,12E,14Z)(11Ke))
Systematic Name
1-dodecanoyl-2-(11-oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AEX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
697.431872
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
WCWCCHAVMGOVTP-TZCMFJDVSA-N
InChi (Click to copy)
InChI=1S/C37H64NO9P/c1-3-5-7-9-11-12-16-20-24-28-36(40)44-32-35(33-46-48(42,43)45-31-30-38)47-37(41)29-25-21-17-13-15-19-23-27-34(39)26-22-18-14-10-8-6-4-2/h13-14,17-19,22-23,26,35H,3-12,15-16,20-21,24-25,27-33,38H2,1-2H3,(H,42,43)/b17-13-,18-14-,23-19-,26-22+/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\CC(=O)/C=C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O