In-Silico Structure Database (LMISSD)
Common Name
PI(P-16:1(11Z)/22:6(4Z,7Z,9E,13Z,16Z,19Z)(11OH))
Systematic Name
1-(1Z,11Z-hexadecadienyl)-2-(11-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FKE
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
880.510183
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
ZLJAIEPOCPBFTG-SQVWUIOQSA-N
InChi (Click to copy)
InChI=1S/C47H77O13P/c1-3-5-7-9-11-13-14-15-16-17-19-24-28-32-36-57-37-40(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)35-31-27-23-20-22-26-30-34-39(48)33-29-25-21-18-12-10-8-6-4-2/h6,8-9,11-12,18,22-23,25-27,29-30,32,34,36,39-40,42-48,50-54H,3-5,7,10,13-17,19-21,24,28,31,33,35,37-38H2,1-2H3,(H,55,56)/b8-6-,11-9-,18-12-,26-22-,27-23-,29-25-,34-30+,36-32-/t39?,40-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCC/C=C\CCCC