In-Silico Structure Database (LMISSD)
Common Name
PI(17:0/13:2(9E,11E)(8Ke,13Ke))
Systematic Name
1-heptadecanoyl-2-(8,13-dioxo-9E,11E-tridecadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AU9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
806.421763
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
BRBYWOACHPLBOB-FJXLZXCVSA-N
InChi (Click to copy)
InChI=1S/C39H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-32(42)51-28-31(53-33(43)26-21-16-15-18-23-30(41)24-19-17-22-27-40)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h17,19,22,24,27,31,34-39,44-48H,2-16,18,20-21,23,25-26,28-29H2,1H3,(H,49,50)/b22-17+,24-19+/t31-,34?,35-,36?,37?,38?,39-/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)COC(CCCCCCCCCCCCCCCC)=O