RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0132209
RefMet name	Iodotyrosine
Systematic name	(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
Synonyms	PubChem Synonyms
Exact mass	306.970546 (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	C9H10INO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37029 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKey	UQTZMGFTRHFAAM-ZETCQYMHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1C[C@@H](C(=O)O)N)I)O 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 Iodotyrosine 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 Iodotyrosine
External Links
Pubchem CID	439744
ChEBI ID	27847
KEGG ID	C02515
HMDB ID	HMDB0000021
Chemspider ID	388804
MetaCyc ID	CPD-12288
Spectral data for Iodotyrosine 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 Iodotyrosine

Rxn ID	KEGG Reaction	Enzyme
R03539	Hydroiodic acid + 3-Iodo-L-tyrosine <=> Iodine + L-Tyrosine	Hydroiodic acid + 3-Iodo-L-tyrosine <=> Iodine + L-Tyrosine
R03973	Hydroiodic acid + 3,5-Diiodo-L-tyrosine <=> 3-Iodo-L-tyrosine + Iodine	Hydroiodic acid + 3,5-Diiodo-L-tyrosine <=> 3-Iodo-L-tyrosine + Iodine

Table of KEGG human pathways containing Iodotyrosine

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	2