In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/20:4(5Z,8Z,11Z,13E)(15OH[S]))
Systematic Name
1-dodecanoyl-2-(15S-HETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AEW
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
699.447522
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
DBMGQXNYOZEBIA-VEAKYXSYSA-N
InChi (Click to copy)
InChI=1S/C37H66NO9P/c1-3-5-7-8-9-13-17-20-24-28-36(40)44-32-35(33-46-48(42,43)45-31-30-38)47-37(41)29-25-21-18-15-12-10-11-14-16-19-23-27-34(39)26-22-6-4-2/h10-11,15-16,18-19,23,27,34-35,39H,3-9,12-14,17,20-22,24-26,28-33,38H2,1-2H3,(H,42,43)/b11-10-,18-15-,19-16-,27-23+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC)=O)COC(CCCCCCCCCCC)=O