In-Silico Structure Database (LMISSD)
Common Name
PI(P-18:1(9Z)/12:1(10E)(9Ke,12OH,12Ke))
Systematic Name
1-(1Z,9Z-octadecadienyl)-2-(9-oxo-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FQT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
806.421763
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
AGWHUHZLVQYDCY-JVZIKLNZSA-N
InChi (Click to copy)
InChI=1S/C39H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-51-28-31(53-33(43)24-21-18-16-17-20-23-30(40)25-26-32(41)42)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h9-10,22,25-27,31,34-39,44-48H,2-8,11-21,23-24,28-29H2,1H3,(H,41,42)(H,49,50)/b10-9-,26-25+,27-22-/t31-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(=O)/C=C/C(=O)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