Showing metabocard for 3,3'-Diiodothyronine (BMDB0005869)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:19:11 UTC
Update Date2020-04-22 15:16:32 UTC
BMDB IDBMDB0005869
Secondary Accession Numbers
  • BMDB05869
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. Based on a literature review a significant number of articles have been published on 3,3'-Diiodothyronine.
Structure
Thumb
MOLSDFPDBSMILESInChI
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.46ALOGPS
logP1.87ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)0.75ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.78 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity100.06 m³·mol⁻¹ChemAxon
Polarizability38.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-6031920000-71c3f9fd5d3525d32324View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0udr-9220062000-622a98eee44fd2a653d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000980000-858065ad3e75dc6659f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000910000-a2dcc5e08cee0881ad4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-0090400000-a070e8cbcc117f994f6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000090000-65d3cc7d62473f25536eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05gi-0041490000-5c480959f3bd3dc4837aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pir-8394100000-89e4e80d17cbdfd7d9e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000970000-81a694fc24040341b724View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0001900000-ad927620975a1b760382View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-0092100000-8085fd591d50843db9faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000290000-d0a979f9285e9d348d71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-2101950000-c313cc0aa358b2f36374View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0912000000-9f2ef8ddde02d9a68c1aView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005869
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available