In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:1(9Z)/22:6(4Z,7Z,10Z,14E,16Z,19Z)(13OH))
Systematic Name
1-(1Z,9Z-eicosadienyl)-2-(13-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FXK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
936.572783
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
GLNOILWYSVKLKT-ANKZBLNSSA-N
InChi (Click to copy)
InChI=1S/C51H85O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-32-36-40-61-41-44(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)39-35-31-27-23-21-22-26-30-34-38-43(52)37-33-29-25-10-8-6-4-2/h6,8,16-17,21-22,25,27,29-31,33-34,36-37,40,43-44,46-52,54-58H,3-5,7,9-15,18-20,23-24,26,28,32,35,38-39,41-42H2,1-2H3,(H,59,60)/b8-6-,17-16-,22-21-,29-25-,31-27-,34-30-,37-33+,40-36-/t43?,44-,46?,47-,48?,49?,50?,51-/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)CO/C=C\CCCCCC/C=C\CCCCCCCCCC