In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:1(9Z)/22:6(4Z,7Z,11E,13Z,16Z,19Z)(10OH))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(10-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059F29
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)
WBJSDIZYMGMFFA-SCAIPWOFSA-N
InChi (Click to copy)
InChI=1S/C53H89O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-30-34-38-42-63-43-46(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)41-37-33-29-28-32-36-40-45(54)39-35-31-27-25-14-12-10-8-6-4-2/h6,8,12,14,20-21,27,29,31-33,35-36,38-39,42,45-46,48-54,56-60H,3-5,7,9-11,13,15-19,22-26,28,30,34,37,40-41,43-44H2,1-2H3,(H,61,62)/b8-6-,14-12-,21-20-,31-27-,33-29-,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\CC(O)/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\CCCCCCCCCCCC