In-Silico Structure Database (LMISSD)
Common Name
PE(17:0/20:4(5Z,8Z,12E,14Z)(11Ke))
Systematic Name
1-heptadecanoyl-2-(11-oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AVX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
767.510122
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
HNDSXKGWMVCPFZ-LACODTOISA-N
InChi (Click to copy)
InChI=1S/C42H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43)52-42(46)34-30-26-22-18-20-24-28-32-39(44)31-27-23-19-10-8-6-4-2/h18-19,22-24,27-28,31,40H,3-17,20-21,25-26,29-30,32-38,43H2,1-2H3,(H,47,48)/b22-18-,23-19-,28-24-,31-27+/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\CC(=O)/C=C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O