In-Silico Structure Database (LMISSD)
Common Name
PI(P-18:1(9Z)/20:4(5Z,7E,11Z,14Z)(9Ke))
Systematic Name
1-(1Z,9Z-octadecadienyl)-2-(9-Oxo-ETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FRF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
882.525833
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
CRQDIXIZXSDSPV-NQPQBLKGSA-N
InChi (Click to copy)
InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-28-32-36-57-37-40(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)35-31-27-24-26-30-34-39(48)33-29-25-22-20-12-10-8-6-4-2/h12,15-16,20,24-26,29-30,32,34,36,40,42-47,50-54H,3-11,13-14,17-19,21-23,27-28,31,33,35,37-38H2,1-2H3,(H,55,56)/b16-15-,20-12-,26-24-,29-25-,34-30+,36-32-/t40-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C=C\C(=O)C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCC/C=C\CCCCCCCC