In-Silico Structure Database (LMISSD)
Common Name
PI(18:1(11E)/12:0(9Ke,12Ke))
Systematic Name
1-(11E-octadecenoyl)-2-(9,12-dioxodecanoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059A2O
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
808.437413
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
YTDRBJOVVAPZRU-RSFWHQACSA-N
InChi (Click to copy)
InChI=1S/C39H69O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(42)51-28-31(53-33(43)26-21-18-15-16-19-23-30(41)24-22-27-40)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h7-8,27,31,34-39,44-48H,2-6,9-26,28-29H2,1H3,(H,49,50)/b8-7+/t31-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(=O)CCC=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC/C=C/CCCCCC)=O