In-Silico Structure Database (LMISSD)
Common Name
PI(P-18:1(9Z)/20:4(5Z,8Z,12E,14Z)(11OH[S]))
Systematic Name
1-(1Z,9Z-octadecadienyl)-2-(11S-HETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FRM
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
884.541483
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
FAFXRLCDAAXSOJ-BCMWHCOESA-N
InChi (Click to copy)
InChI=1S/C47H81O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-24-28-32-36-57-37-40(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)33-29-25-21-10-8-6-4-2/h14-15,20-21,23,25-26,29-30,32-33,36,39-40,42-48,50-54H,3-13,16-19,22,24,27-28,31,34-35,37-38H2,1-2H3,(H,55,56)/b15-14-,23-20-,25-21-,30-26-,33-29+,36-32-/t39-,40-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C[C@H](O)/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