In-Silico Structure Database (LMISSD)
Common Name
PE(P-22:1(9Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02039A09
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
829.598542
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
String Representations
InChiKey (Click to copy)
QMGUESLOXINHOH-OHDQRNEESA-N
InChi (Click to copy)
InChI=1S/C49H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-54-46-48(47-56-58(52,53)55-45-43-50)57-49(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,24-27,30,32,36,38,41,44,48H,3-5,7,9-11,13,15-19,21,23,28-29,31,33-35,37,39-40,42-43,45-47,50H2,1-2H3,(H,52,53)/b8-6-,14-12-,22-20+,26-24-,27-25-,32-30-,38-36-,44-41-/t48-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC