In-Silico Structure Database (LMISSD)
Common Name
PG(P-20:1(9Z)/20:4(5Z,7E,11Z,14Z)(9Ke))
Systematic Name
1-(1Z,9Z-eicosadienyl)-2-(9-Oxo-ETE)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20069FW3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
822.541088
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoglycerols [GP2006]
String Representations
InChiKey (Click to copy)
KFDPRHUGXJIRIO-RNAWYVHQSA-N
InChi (Click to copy)
InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-30-34-38-53-41-45(42-55-57(51,52)54-40-44(49)39-47)56-46(50)37-33-29-26-28-32-36-43(48)35-31-27-24-22-12-10-8-6-4-2/h12,17-18,22,26-28,31-32,34,36,38,44-45,47,49H,3-11,13-16,19-21,23-25,29-30,33,35,37,39-42H2,1-2H3,(H,51,52)/b18-17-,22-12-,28-26-,31-27-,36-32+,38-34-/t44-,45+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C=C\C(=O)C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCC/C=C\CCCCCCCCCC