In-Silico Structure Database (LMISSD)
Common Name
PE(P-22:1(9Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(14-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029F24
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
845.593457
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
NPWZQEWONFGVQJ-HCMTYGRJSA-N
InChi (Click to copy)
InChI=1S/C49H84NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34-38-43-55-45-48(46-57-59(53,54)56-44-42-50)58-49(52)41-37-33-29-26-23-22-25-28-32-36-40-47(51)39-35-31-10-8-6-4-2/h6,8,18-19,22-23,28-29,31-33,35-36,38,40,43,47-48,51H,3-5,7,9-17,20-21,24-27,30,34,37,39,41-42,44-46,50H2,1-2H3,(H,53,54)/b8-6-,19-18-,23-22-,32-28-,33-29-,35-31-,40-36+,43-38-/t47?,48-/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(O)C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC