In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/20:4(6E,8Z,11Z,14Z)(5Ke))
Systematic Name
1-dodecanoyl-2-(5-Oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AE1
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)
SCXAXMIDDMQGPS-ZLLYJQOHSA-N
InChi (Click to copy)
InChI=1S/C37H64NO9P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-26-34(39)27-25-29-37(41)47-35(33-46-48(42,43)45-31-30-38)32-44-36(40)28-24-22-20-17-12-10-8-6-4-2/h11,13,15-16,19,21,23,26,35H,3-10,12,14,17-18,20,22,24-25,27-33,38H2,1-2H3,(H,42,43)/b13-11-,16-15-,21-19-,26-23+/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O