In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/20:4(5Z,9E,11Z,14Z)(8OH[S]))
Systematic Name
1-dodecanoyl-2-(8S-HETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AE0
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)
PDEFSFKKNDOURU-DGVSFGOSSA-N
InChi (Click to copy)
InChI=1S/C37H66NO9P/c1-3-5-7-9-11-13-15-16-18-22-26-34(39)27-23-20-21-25-29-37(41)47-35(33-46-48(42,43)45-31-30-38)32-44-36(40)28-24-19-17-14-12-10-8-6-4-2/h11,13,16,18,20,22-23,26,34-35,39H,3-10,12,14-15,17,19,21,24-25,27-33,38H2,1-2H3,(H,42,43)/b13-11-,18-16-,23-20-,26-22+/t34-,35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O