In-Silico Structure Database (LMISSD)
Common Name
PE(11:0/22:6(4Z,7Z,10Z,13Z,17E,19Z)(16OH))
Systematic Name
1-undecanoyl-2-(16-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029ADB
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)
NSPHWMFPIFOJIM-CLFQUZKUSA-N
InChi (Click to copy)
InChI=1S/C38H64NO9P/c1-3-5-7-9-10-18-21-25-29-37(41)45-33-36(34-47-49(43,44)46-32-31-39)48-38(42)30-26-22-19-16-14-12-11-13-15-17-20-24-28-35(40)27-23-8-6-4-2/h6,8,12-15,19-20,22-24,27,35-36,40H,3-5,7,9-11,16-18,21,25-26,28-34,39H2,1-2H3,(H,43,44)/b8-6-,14-12-,15-13-,22-19-,24-20-,27-23+/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\CC(O)/C=C/C=C\CC)=O)COC(CCCCCCCCCC)=O