In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:1(11Z)/7:1(5E)(4Ke,7OH,7Ke))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(4-keto-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059F1Q
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
792.406113
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
DWDKNWYJFJDHIJ-CIDMELNKSA-N
InChi (Click to copy)
InChI=1S/C38H65O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-50-27-30(52-32(42)25-23-29(39)22-24-31(40)41)28-51-54(48,49)53-38-36(46)34(44)33(43)35(45)37(38)47/h11-12,21-22,24,26,30,33-38,43-47H,2-10,13-20,23,25,27-28H2,1H3,(H,40,41)(H,48,49)/b12-11-,24-22+,26-21-/t30-,33?,34-,35?,36?,37?,38-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC(=O)/C=C/C(=O)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