In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/22:6(5E,7Z,10Z,13Z,16Z,19Z)(4OH))
Systematic Name
1-dodecanoyl-2-(4-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AFC
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
723.447522
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
CPBHHPZTFGTCHG-AZAYQXOFSA-N
InChi (Click to copy)
InChI=1S/C39H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-36(41)30-31-39(43)49-37(35-48-50(44,45)47-33-32-40)34-46-38(42)29-27-25-23-20-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,26,28,36-37,41H,3-4,6,8-10,12,14,17,20-21,23,25,27,29-35,40H2,1-2H3,(H,44,45)/b7-5-,13-11-,16-15-,19-18-,24-22-,28-26+/t36?,37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC)=O