In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:0/20:4(5Z,8Z,12E,14Z)(11Ke))
Systematic Name
1-(1Z-docosenyl)-2-(11-oxo-ETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FY5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
940.604083
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
VBESQRKHIHEKLS-SWOLYQMBSA-N
InChi (Click to copy)
InChI=1S/C51H89O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-36-40-61-41-44(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)39-35-31-27-24-26-30-34-38-43(52)37-33-29-25-10-8-6-4-2/h24-25,27,29-30,33-34,36-37,40,44,46-51,54-58H,3-23,26,28,31-32,35,38-39,41-42H2,1-2H3,(H,59,60)/b27-24-,29-25-,34-30-,37-33+,40-36-/t44-,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\CC(=O)/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\CCCCCCCCCCCCCCCCCCCC