RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135923
RefMet name	Liothyronine
Systematic name	(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37170 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Diarylethers
Sub Class	Diarylethers
Distribution of Liothyronine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Liothyronine
External Links
Pubchem CID	5920
ChEBI ID	18258
KEGG ID	C02465
HMDB ID	HMDB0000265
Chemspider ID	5707
MetaCyc ID	LIOTHYRONINE
EPA CompTox	DTXCID80197220
Spectral data for Liothyronine standards
MassBank(EU)	View MS spectra
Structural annotation level
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