In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:1(9Z)/22:6(5E,7Z,10Z,13Z,16Z,19Z)(4OH))
Systematic Name
1-(1Z,9Z-eicosadienyl)-2-(4-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FXO
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)
BSNIVRIBBLVGGT-RGVLXNDOSA-N
InChi (Click to copy)
InChI=1S/C51H85O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-40-61-41-44(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)39-38-43(52)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,25,27,31,33,35-37,40,43-44,46-52,54-58H,3-5,7,9-11,13,15-17,19,23-24,26,28-30,32,34,38-39,41-42H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,22-21-,27-25-,33-31-,37-35+,40-36-/t43?,44-,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC(O)/C=C/C=C\C/C=C\C/C=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