In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:1(9Z)/22:6(4Z,7Z,10Z,13Z,17E,19Z)(16OH))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(16-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059F27
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
964.604083
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
QDQZZPUUOPPGQN-LJDLKDTFSA-N
InChi (Click to copy)
InChI=1S/C53H89O13P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-22-25-28-31-34-38-42-63-43-46(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)41-37-33-30-27-24-21-20-23-26-29-32-36-40-45(54)39-35-8-6-4-2/h6,8,17-18,21,23-24,26,30,32-33,35-36,38-39,42,45-46,48-54,56-60H,3-5,7,9-16,19-20,22,25,27-29,31,34,37,40-41,43-44H2,1-2H3,(H,61,62)/b8-6-,18-17-,24-21-,26-23-,33-30-,36-32-,39-35+,42-38-/t45?,46-,48?,49-,50?,51?,52?,53-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/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\CCCCCCCCCCCC