In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:1(11Z)/11:1(9E)(11Ke))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(11-Oxo-9E-undecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FZ6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
818.494533
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
VRRBMNCBFRTSKY-XTGNYDFRSA-N
InChi (Click to copy)
InChI=1S/C42H75O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-52-33-35(54-36(44)30-27-24-21-18-19-22-25-28-31-43)34-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h11-12,25,28-29,31-32,35,37-42,45-49H,2-10,13-24,26-27,30,33-34H2,1H3,(H,50,51)/b12-11-,28-25+,32-29-/t35-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC