In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:1(9Z)/20:4(6E,8Z,11Z,14Z)(5Ke))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(5-Oxo-ETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059F21
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
938.588433
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
UOZSBWWDZQLRJL-FOQRDTNUSA-N
InChi (Click to copy)
InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40-61-41-44(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)39-36-38-43(52)37-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,21-22,24,26,30,32,34-35,37,40,44,46-51,54-58H,3-11,13,15-20,23,25,27-29,31,33,36,38-39,41-42H2,1-2H3,(H,59,60)/b14-12-,22-21-,26-24-,32-30-,37-34+,40-35-/t44-,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC