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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-04-12 16:23:06 UTC
Update Date2021-10-13 04:47:40 UTC
HMDB IDHMDB0005869
Secondary Accession Numbers
  • HMDB05869
Metabolite Identification
Common Name3,3'-Diiodothyronine
Description3,3'-Diiodothyronine belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 3,3'-Diiodothyronine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3,3'-diiodothyronine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,3'-Diiodothyronine.
Structure
Thumb
Synonyms
ValueSource
3,3'-diiodo-L-ThyronineHMDB
3,3'-T2HMDB
3-[4-(4-Hydroxy-3-iodophenoxy)-3-iodophenyl]-L-alanineHMDB
L-3-[4-(4-Hydroxy-3-iodophenoxy)-3-iodophenyl]-alanineHMDB
L-beta-[4-(4-Hydroxy-3-iodophenoxy)-3-iodophenyl]-alanineHMDB
O-(4-Hydroxy-3-iodophenyl)-3-iodo-L-tyrosineHMDB
O-(4-Hydroxy-3-iodophenyl)-3-iodo-tyrosineHMDB
O-(4-Hydroxy-3-iodophenyl)-3-iodotyrosineHMDB
3,3'-Diiodothyronine, (L)-isomerMeSH, HMDB
3,3'-Diiodothyronine, (L)-isomer, 125I-labeledMeSH, HMDB
3,3'-Diiodothyronine, (DL)-isomerMeSH, HMDB
(2R)-2-Amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoateGenerator, HMDB
3,3'-DiiodothyronineMeSH
Chemical FormulaC15H13I2NO4
Average Molecular Weight525.077
Monoisotopic Molecular Weight524.893394749
IUPAC Name(2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid
Traditional Name3,3'-diiodo-L-thyronine
CAS Registry Number70-40-6
SMILES
N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C=C1)C(O)=O
InChI Identifier
InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m1/s1
InChI KeyCPCJBZABTUOGNM-GFCCVEGCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • Diphenylether
  • Diaryl ether
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • D-alpha-amino acid
  • Phenoxy compound
  • 2-iodophenol
  • 2-halophenol
  • Phenol ether
  • Iodobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Phenol
  • Aralkylamine
  • Aryl iodide
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Ether
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organohalogen compound
  • Organoiodide
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point256.00 to 258.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.072 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.053 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023783
KNApSAcK IDC00037453
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3,3'-Diiodothyronine
METLIN IDNot Available
PubChem Compound53477796
PDB IDNot Available
ChEBI ID35430
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1344191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References