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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:23 -0600
Update Date	2015-09-08 17:48:23 -0600
Secondary Accession Numbers	ECMDB24012
Identification
Name:	Iodotyrosine
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa81e28e8> Close
Synonyms:	Value Source (2S)-2-Amino-3-(4-hydroxy-3-iodophenyl)propanoic acid ChEBI 3-IODO-tyrosine ChEBI MIT ChEBI (2S)-2-Amino-3-(4-hydroxy-3-iodophenyl)propanoate Generator 3-Iodo-4-hydroxyphenylalanine HMDB 3-Iodo-L-tyrosine HMDB 3-Iodotyrosine HMDB 3-Monoiodo-L-tyrosine HMDB 4-Hydroxy-3-iodophenylalanine HMDB IYR HMDB L-Tyrosine-3-iodo HMDB Monoiodotyrosine HMDB
Chemical Formula:	C9H10INO3
Weight:	Average: 307.0851 Monoisotopic: 306.970536611
InChI Key:	UQTZMGFTRHFAAM-ZETCQYMHSA-N
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
CAS number:	Not Available
IUPAC Name:	(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
Traditional IUPAC Name:	iodotyrosine
SMILES:	N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Amino acids, peptides, and analogues
Direct Parent	Tyrosine and derivatives
Alternative Parents	Phenylalanine and derivatives Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids O-iodophenols 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Iodobenzenes Aryl iodides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides Organoiodides Monoalkylamines
Substituents	Tyrosine or derivatives Phenylalanine or derivatives 3-phenylpropanoic-acid Alpha-amino acid Amphetamine or derivatives L-alpha-amino acid 2-iodophenol 2-halophenol 1-hydroxy-2-unsubstituted benzenoid Iodobenzene Halobenzene Phenol Aralkylamine Aryl iodide Aryl halide Benzenoid Monocyclic benzene moiety Amino acid Carboxylic acid Monocarboxylic acid or derivatives Organic nitrogen compound Organohalogen compound Primary aliphatic amine Organoiodide Organonitrogen compound Organooxygen compound Primary amine Carbonyl group Hydrocarbon derivative Organic oxide Organopnictogen compound Organic oxygen compound Amine Aromatic homomonocyclic compound
Molecular Framework	Aromatic homomonocyclic compounds
External Descriptors	non-proteinogenic L-alpha-amino acid (CHEBI:27847 ) L-tyrosine derivative (CHEBI:27847 ) monoiodotyrosine (CHEBI:27847 ) Other amino acids (C02515 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.94 g/L ALOGPS logP -1.5 ALOGPS logP -0.56 ChemAxon logS -2.5 ALOGPS pKa (Strongest Acidic) 0.99 ChemAxon pKa (Strongest Basic) 9.5 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 83.55 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 60.46 m³·mol⁻¹ ChemAxon Polarizability 23.54 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key GC-MS GC-MS Spectrum - GC-MS (2 TMS) splash10-0a4j-3913000000-be57e889200c60dc46d4 View in MoNA GC-MS GC-MS Spectrum - GC-MS (3 TMS) splash10-014i-1790000000-785b6d6a13d0a8822946 View in MoNA GC-MS GC-MS Spectrum - GC-MS (Non-derivatized) splash10-0a4j-3913000000-be57e889200c60dc46d4 View in MoNA GC-MS GC-MS Spectrum - GC-MS (Non-derivatized) splash10-014i-1790000000-785b6d6a13d0a8822946 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-03e9-3090000000-2e5cb717605e800d4359 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive splash10-00sr-9335100000-f5b1c103a54222cc59a3 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) splash10-08fu-0094000000-1cca0021f92a06ea8b50 View in MoNA LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) splash10-01q9-1890000000-ff62addb3c23234d3cef View in MoNA LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) splash10-001i-2910000000-1938a4966cb53b4f5ed1 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative splash10-0a4i-0009000000-29fdc92cbeae7ec37e5d View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative splash10-056r-0923000000-1f98738c0cc639f98dc7 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative splash10-004i-1900000000-92c150757accb8a27fd9 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative splash10-004i-2900000000-82ef54ff210098156f8c View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative splash10-004i-2900000000-fffc0c2d97089650aada View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive splash10-0a4i-0329000000-39b160c87443d51e7611 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive splash10-03dl-0591000000-c54470130afba37dca28 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive splash10-03dr-1980000000-31e2dd7b1defc7cfb8c3 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive splash10-000i-1920000000-8e40ba504d905aa7a528 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive splash10-05n3-3900000000-368aad6dbdcc312ac3df View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-01ox-0090000000-6e7318a85f3480d07477 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-03ka-0790000000-ed59bbe7e20256d8ad06 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-000i-0900000000-6de0b405d60b85059abc View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-0006-0090000000-9e84651efead6b6bfa2c View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-00di-0900000000-972b9ebadf10c99787c4 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-014i-0900000000-6150f13b1005b3ec9eff View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-000b-0900000000-7b5ecd0f27a3ed9d67e2 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-0a5i-0900000000-ec4129da39ac628164dc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-08fr-0093000000-003526fc59bf6620307f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-03di-0090000000-33a24ab6c37733eed168 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0f89-1190000000-9bcf2d08fe940cf418a1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4i-0029000000-b815bb002ee417365e6f View in MoNA 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 2D NMR [1H,13C] 2D NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 27847 HMDB ID HMDB0000021 Pubchem Compound ID 439744 Kegg ID C02515 ChemSpider ID 388804 Wikipedia ID 3-Iodotyrosine BioCyc ID Not Available