In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/13:3(5Z,8E,11E)(10OH,13Ke))
Systematic Name
1-(9Z-tetradecenoyl)-2-(10-hydroxy-13-oxo-5Z,8E,11E-tridecatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AJZ
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)
IVDLJJKLPYASGS-MKXGUOGHSA-N
InChi (Click to copy)
InChI=1S/C32H54NO10P/c1-2-3-4-5-6-7-8-9-10-14-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33)43-32(37)23-18-15-12-11-13-16-20-29(35)21-19-25-34/h5-6,11-12,16,19-21,25,29-30,35H,2-4,7-10,13-15,17-18,22-24,26-28,33H2,1H3,(H,38,39)/b6-5-,12-11-,20-16+,21-19+/t29?,30-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C/C(O)/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCC)=O