In-Silico Structure Database (LMISSD)
Common Name
PI(14:1(9Z)/22:6(4Z,7Z,10Z,14E,16Z,19Z)(13OH))
Systematic Name
1-(9Z-tetradecenoyl)-2-(13-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AKW
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
868.473798
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
LQSBOMXSCRGUJE-PONFCTOYSA-N
InChi (Click to copy)
InChI=1S/C45H73O14P/c1-3-5-7-9-11-12-13-16-20-24-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-21-17-14-15-19-23-27-31-36(46)30-26-22-18-10-8-6-4-2/h6,8-9,11,14-15,18,21-23,25-27,30,36-37,40-46,49-53H,3-5,7,10,12-13,16-17,19-20,24,28-29,31-35H2,1-2H3,(H,54,55)/b8-6-,11-9-,15-14-,22-18-,25-21-,27-23-,30-26+/t36?,37-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCC)=O