In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:0/13:2(9E,11E)(8Ke,13Ke))
Systematic Name
1-(1Z-eicosenyl)-2-(8,13-dioxo-9E,11E-tridecadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FST
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
832.473798
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
UVAMLIYWCIHUKF-CNAAVXPZSA-N
InChi (Click to copy)
InChI=1S/C42H73O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-31-53-32-35(55-36(45)29-24-19-18-22-27-34(44)28-23-21-25-30-43)33-54-57(51,52)56-42-40(49)38(47)37(46)39(48)41(42)50/h21,23,25-26,28,30-31,35,37-42,46-50H,2-20,22,24,27,29,32-33H2,1H3,(H,51,52)/b25-21+,28-23+,31-26-/t35-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC(=O)/C=C/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCCCCCC