In-Silico Structure Database (LMISSD)
Common Name
PE(17:1(9Z)/22:6(4Z,7Z,10Z,14E,16Z,19Z)(13OH))
Systematic Name
1-(9Z-heptadecenoyl)-2-(13-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AX4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
791.510122
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
ZUQSJIQOHODLLG-KMDJHKMBSA-N
InChi (Click to copy)
InChI=1S/C44H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-19-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45)54-44(48)36-32-28-24-20-17-18-22-26-30-34-41(46)33-29-25-21-10-8-6-4-2/h6,8,13-14,17-18,21,24-26,28-30,33,41-42,46H,3-5,7,9-12,15-16,19-20,22-23,27,31-32,34-40,45H2,1-2H3,(H,49,50)/b8-6-,14-13-,18-17-,25-21-,28-24-,30-26-,33-29+/t41?,42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O