In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/13:2(9E,11E)(8Ke,13Ke))
Systematic Name
1-(9Z-tetradecenoyl)-2-(8,13-dioxo-9E,11E-tridecadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AJX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
643.348537
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
GDKINOIICZHMTK-NUNFQBHUSA-N
InChi (Click to copy)
InChI=1S/C32H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33)43-32(37)23-18-13-12-15-20-29(35)21-16-14-19-25-34/h5-6,14,16,19,21,25,30H,2-4,7-13,15,17-18,20,22-24,26-28,33H2,1H3,(H,38,39)/b6-5-,19-14+,21-16+/t30-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC(=O)/C=C/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCC)=O