In-Silico Structure Database (LMISSD)
Common Name
PI(P-18:1(9Z)/13:2(9E,11E)(8Ke,13Ke))
Systematic Name
1-(1Z,9Z-octadecadienyl)-2-(8,13-dioxo-9E,11E-tridecadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FQX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
802.426848
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
LITGARNUYSLYOD-VOVDVRFESA-N
InChi (Click to copy)
InChI=1S/C40H67O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-29-51-30-33(53-34(43)27-22-17-16-20-25-32(42)26-21-19-23-28-41)31-52-55(49,50)54-40-38(47)36(45)35(44)37(46)39(40)48/h9-10,19,21,23-24,26,28-29,33,35-40,44-48H,2-8,11-18,20,22,25,27,30-31H2,1H3,(H,49,50)/b10-9-,23-19+,26-21+,29-24-/t33-,35?,36-,37?,38?,39?,40-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC(=O)/C=C/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCC/C=C\CCCCCCCC