In-Silico Structure Database (LMISSD)
Common Name
PI(O-20:0/18:2(9Z,11E)(13OH[R]))
Systematic Name
1-eicosyl-2-(13R-HODE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059E0O
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
892.604083
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
MNLKZVISDXOTPF-YKXWSIQZSA-N
InChi (Click to copy)
InChI=1S/C47H89O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-32-36-57-37-40(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)35-31-27-24-21-19-20-23-26-30-34-39(48)33-29-6-4-2/h23,26,30,34,39-40,42-48,50-54H,3-22,24-25,27-29,31-33,35-38H2,1-2H3,(H,55,56)/b26-23-,34-30+/t39-,40-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\C=C\[C@H](O)CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCCCCCCCCCCCCC