In-Silico Structure Database (LMISSD)
Common Name
PE(13:0/22:6(5E,7Z,10Z,13Z,16Z,19Z)(4OH))
Systematic Name
1-tridecanoyl-2-(4-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AG8
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
737.463172
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
FCJMLFJUQVNREL-CAFKDRIDSA-N
InChi (Click to copy)
InChI=1S/C40H68NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-37(42)31-32-40(44)50-38(36-49-51(45,46)48-34-33-41)35-47-39(43)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,27,29,37-38,42H,3-4,6,8-10,12,14-15,18,21-22,24,26,28,30-36,41H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,25-23-,29-27+/t37?,38-/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(CCCCCCCCCCCC)=O