In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:1(9Z)/7:1(5E)(4Ke,7Ke))
Systematic Name
1-(1Z,9Z-eicosadienyl)-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FXX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
748.379898
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
CUOBWXSSEUSEAB-RBAMMBOFSA-N
InChi (Click to copy)
InChI=1S/C36H61O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-47-26-29(49-30(39)23-22-28(38)21-20-24-37)27-48-51(45,46)50-36-34(43)32(41)31(40)33(42)35(36)44/h11-12,19-21,24-25,29,31-36,40-44H,2-10,13-18,22-23,26-27H2,1H3,(H,45,46)/b12-11-,21-20+,25-19-/t29-,31?,32-,33?,34?,35?,36-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC(=O)/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCC/C=C\CCCCCCCCCC