In-Silico Structure Database (LMISSD)
Common Name
PE(11:0/22:6(4Z,7Z,10Z,13Z,16Z,18E)(20OH))
Systematic Name
1-undecanoyl-2-(20-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029ADA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
709.431872
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
XZBZYIHFXAFBDQ-AVDBBJBGSA-N
InChi (Click to copy)
InChI=1S/C38H64NO9P/c1-3-5-6-7-8-20-23-26-29-37(41)45-33-36(34-47-49(43,44)46-32-31-39)48-38(42)30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-35(40)4-2/h9-10,13-16,19,21-22,24-25,28,35-36,40H,3-8,11-12,17-18,20,23,26-27,29-34,39H2,1-2H3,(H,43,44)/b10-9-,15-13-,16-14-,22-19-,24-21-,28-25+/t35?,36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)=O)COC(CCCCCCCCCC)=O