In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:1(9Z)/6:1(4E)(3Ke,6OH,6Ke))
Systematic Name
1-(1Z,9Z-eicosadienyl)-2-(3,6-dioxo-4E-hexenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FXV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
750.359163
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
LDEQIDFKACITOJ-ILQBJFRVSA-N
InChi (Click to copy)
InChI=1S/C35H59O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-47-24-27(49-29(39)23-26(36)20-21-28(37)38)25-48-51(45,46)50-35-33(43)31(41)30(40)32(42)34(35)44/h11-12,19-22,27,30-35,40-44H,2-10,13-18,23-25H2,1H3,(H,37,38)(H,45,46)/b12-11-,21-20+,22-19-/t27-,30?,31-,32?,33?,34?,35-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC(=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\CCCCCC/C=C\CCCCCCCCCC