In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:0/13:2(9E,11E)(8OH,13Ke))
Systematic Name
1-(1Z-docosenyl)-2-(8-hydroxy-13-oxo-9E,11E-tridecadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FYI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
862.520748
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
VBUHXWHQKCKXGF-MCVGCHTJSA-N
InChi (Click to copy)
InChI=1S/C44H79O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-33-55-34-37(57-38(47)31-26-21-20-24-29-36(46)30-25-23-27-32-45)35-56-59(53,54)58-44-42(51)40(49)39(48)41(50)43(44)52/h23,25,27-28,30,32-33,36-37,39-44,46,48-52H,2-22,24,26,29,31,34-35H2,1H3,(H,53,54)/b27-23+,30-25+,33-28-/t36?,37-,39?,40-,41?,42?,43?,44-/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\CCCCCCCCCCCCCCCCCCCC