In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:1(11Z)/8:1(6E)(5Ke,8OH,8Ke))
Systematic Name
1-(1Z,11Z-eicosadienyl)-2-(5-keto-7-carboxy-6E-heptenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FV8
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
778.390463
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
ZPFASYSZAXQABL-RZAPRZAZSA-N
InChi (Click to copy)
InChI=1S/C37H63O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-49-26-29(51-31(41)22-20-21-28(38)23-24-30(39)40)27-50-53(47,48)52-37-35(45)33(43)32(42)34(44)36(37)46/h9-10,19,23-25,29,32-37,42-46H,2-8,11-18,20-22,26-27H2,1H3,(H,39,40)(H,47,48)/b10-9-,24-23+,25-19-/t29-,32?,33-,34?,35?,36?,37-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC(=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\CCCCCCCC