RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135922
RefMet name	Thyroxine
Systematic name	(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	776.686717 (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	C15H11I4NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37160 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0 /s1
InChIKey	XUIIKFGFIJCVMT-LBPRGKRZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c(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)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Thyroxine 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 Thyroxine
External Links
Pubchem CID	5819
ChEBI ID	18332
KEGG ID	C01829
HMDB ID	HMDB0000248
Chemspider ID	5614
MetaCyc ID	L-THYROXINE
EPA CompTox	DTXCID103662
Spectral data for Thyroxine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
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 Thyroxine

Rxn ID	KEGG Reaction	Enzyme
R03208	2 3,5-Diiodo-L-tyrosine + Hydrogen peroxide <=> Thyroxine + Dehydroalanine + 2 H2O	2 3,5-Diiodo-L-tyrosine + Hydrogen peroxide <=> Thyroxine + Dehydroalanine + 2 H2O

Table of KEGG human pathways containing Thyroxine

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	1