RefMet Compound Details

MW structure	37170 (View MW Metabolite Database details)
RefMet name	Liothyronine
Systematic name	(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
SMILES	c1cc(c(cc1Oc1c(cc(cc1I)C[C@@H](C(=O)O)N)I)I)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	650.790065 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H12I3NO4	View other entries in RefMet with this formula
InChI	InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
InChIKey	AUYYCJSJGJYCDS-LBPRGKRZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Diarylethers
Sub Class	Diarylethers
Pubchem CID	5920
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Liothyronine

Rxn ID	KEGG Reaction	Enzyme
R03953	3-Iodo-L-tyrosine + 3,5-Diiodo-L-tyrosine + Hydrogen peroxide <=> Triiodothyronine + Dehydroalanine + 2 H2O	3-Iodo-L-tyrosine + 3,5-Diiodo-L-tyrosine + Hydrogen peroxide <=> Triiodothyronine + Dehydroalanine + 2 H2O

Table of KEGG human pathways containing Liothyronine

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	1