In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:0/13:3(5Z,8E,11E)(10OH,13Ke))
Systematic Name
1-(1Z-docosenyl)-2-(10-hydroxy-13-oxo-5Z,8E,11E-tridecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FYJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
860.505098
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
ALBSOQGVHRIQIQ-NVCKUKANSA-N
InChi (Click to copy)
InChI=1S/C44H77O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-33-55-34-37(57-38(47)31-26-23-20-19-22-25-29-36(46)30-28-32-45)35-56-59(53,54)58-44-42(51)40(49)39(48)41(50)43(44)52/h19-20,25,27-30,32-33,36-37,39-44,46,48-52H,2-18,21-24,26,31,34-35H2,1H3,(H,53,54)/b20-19-,29-25+,30-28+,33-27-/t36?,37-,39?,40-,41?,42?,43?,44-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C/C(O)/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