RefMet Compound Details

MW structure37160 (View MW Metabolite Database details)
RefMet nameThyroxine
Systematic name(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
SMILESc1c(cc(c(c1I)Oc1cc(c(c(c1)I)O)I)I)C[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass776.686717 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC15H11I4NO4View other entries in RefMet with this formula
InChIKeyXUIIKFGFIJCVMT-LBPRGKRZSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Pubchem CID5819
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Thyroxine

Rxn IDKEGG ReactionEnzyme
R03208 2 3,5-Diiodo-L-tyrosine + Hydrogen peroxide <=> Thyroxine + Dehydroalanine + 2 H2O2 3,5-Diiodo-L-tyrosine + Hydrogen peroxide <=> Thyroxine + Dehydroalanine + 2 H2O

Table of KEGG human pathways containing Thyroxine

Pathway IDHuman Pathway# of reactions
hsa00350 Tyrosine metabolism 1