In-Silico Structure Database (LMISSD)
Common Name
PI(17:1(9Z)/12:1(10E)(9Ke,12OH,12Ke))
Systematic Name
1-(9Z-heptadecenoyl)-2-(9-oxo-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AW1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
808.401028
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
KRQHHQDXQCACOI-MIGZNZRRSA-N
InChi (Click to copy)
InChI=1S/C38H65O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-31(42)51-26-29(53-32(43)23-20-17-14-15-18-21-28(39)24-25-30(40)41)27-52-55(49,50)54-38-36(47)34(45)33(44)35(46)37(38)48/h8-9,24-25,29,33-38,44-48H,2-7,10-23,26-27H2,1H3,(H,40,41)(H,49,50)/b9-8-,25-24+/t29-,33?,34-,35?,36?,37?,38-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(=O)/C=C/C(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCCCCC)=O