In-Silico Structure Database (LMISSD)
Common Name
PE(16:0/22:6(4Z,6E,10Z,13Z,16Z,19Z)(8OH))
Systematic Name
1-hexadecanoyl-2-(8-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AQF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
779.510122
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
QYQQQPNALPPCSD-OMMALMPFSA-N
InChi (Click to copy)
InChI=1S/C43H74NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-26-29-33-40(45)32-28-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26-29,33,40-41,45H,3-5,7,9-11,13,15-17,19,21-23,25,30-32,34-39,44H2,1-2H3,(H,48,49)/b8-6-,14-12-,20-18-,27-26-,28-24-,33-29+/t40?,41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O