In-Silico Structure Database (LMISSD)
Common Name
PI(12:0/20:4(5Z,8Z,10E,14Z)(12Ke))
Systematic Name
1-dodecanoyl-2-(12-Oxo-ETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AET
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
816.442498
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
ZXXBFJIODBMDLB-DMROWINHSA-N
InChi (Click to copy)
InChI=1S/C41H69O14P/c1-3-5-7-9-11-12-16-20-24-28-34(43)52-30-33(31-53-56(50,51)55-41-39(48)37(46)36(45)38(47)40(41)49)54-35(44)29-25-21-17-14-13-15-19-23-27-32(42)26-22-18-10-8-6-4-2/h14-15,17-19,22-23,27,33,36-41,45-49H,3-13,16,20-21,24-26,28-31H2,1-2H3,(H,50,51)/b17-14-,19-15-,22-18-,27-23+/t33-,36?,37-,38?,39?,40?,41-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C=C\C(=O)C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O