In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:0/20:4(5Z,8Z,11Z,13E)(15OH[S]))
Systematic Name
1-(1Z-docosenyl)-2-(15S-HETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FY4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
942.619733
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
QACDZHVASMNWDD-VVOMWZARSA-N
InChi (Click to copy)
InChI=1S/C51H91O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-36-40-61-41-44(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)39-35-31-28-25-22-20-21-24-27-30-34-38-43(52)37-33-6-4-2/h20-21,25,27-28,30,34,36,38,40,43-44,46-52,54-58H,3-19,22-24,26,29,31-33,35,37,39,41-42H2,1-2H3,(H,59,60)/b21-20-,28-25-,30-27-,38-34+,40-36-/t43-,44+,46?,47+,48?,49?,50?,51+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCCCCCCCC