In-Silico Structure Database (LMISSD)
Common Name
PI(36:0/18:2(9Z,12Z)(8OH[R]))
Systematic Name
1-hexatriacontanoyl-2-(8R-HODE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059EFY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1130.833748
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
LTTINRXYTQUQLE-LVZPHXOKSA-N
InChi (Click to copy)
InChI=1S/C63H119O14P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-46-50-56(65)74-52-55(53-75-78(72,73)77-63-61(70)59(68)58(67)60(69)62(63)71)76-57(66)51-47-43-42-45-49-54(64)48-44-40-38-12-10-8-6-4-2/h12,38,44,48,54-55,58-64,67-71H,3-11,13-37,39-43,45-47,49-53H2,1-2H3,(H,72,73)/b38-12-,48-44-/t54-,55+,58?,59+,60?,61?,62?,63+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCC[C@@H](O)/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O