In-Silico Structure Database (LMISSD)
Common Name
PG(18:0/20:4(5Z,7E,11Z,14Z)(9OH[S]))
Systematic Name
1-octadecanoyl-2-(9S-HETE)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20069A1G
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
814.536003
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoglycerols [GP2006]
String Representations
InChiKey (Click to copy)
GMDZKGMGNDLLCW-PMAAGEFISA-N
InChi (Click to copy)
InChI=1S/C44H79O11P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-26-30-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-31-27-23-25-29-33-40(46)32-28-24-21-19-12-10-8-6-4-2/h12,19,23-25,28-29,33,40-42,45-47H,3-11,13-18,20-22,26-27,30-32,34-39H2,1-2H3,(H,50,51)/b19-12-,25-23-,28-24-,33-29+/t40-,41-,42+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)(=O)O