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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2006-05-22 15:12:28 UTC
Update Date2017-10-23 19:04:01 UTC
HMDB IDHMDB0003036
Secondary Accession Numbers
  • HMDB03036
Metabolite Identification
Common NameTriiodothyronine sulfate
DescriptionHormone: Sulfate salt of Triiodothyronine commonly refered to as T3. It is a derivative of Thyroxine T4 which is secreted by the Thyroid follicular cells into the blood stream. Involved in development.
Structure
Thumb
Synonyms
ValueSource
(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acidChEBI
Triiodothyronine sulfuric esterChEBI
(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoateGenerator
(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulphooxy)phenoxy]phenyl}propanoateGenerator
(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulphooxy)phenoxy]phenyl}propanoic acidGenerator
Triiodothyronine sulfuric acidGenerator
Triiodothyronine sulphateGenerator
Triiodothyronine sulphuric acidGenerator
Triiodothyronine sulphuric esterGenerator
3,5,3'-triiodo-L-Thyronine 4'-O-sulfateHMDB
3,5,3'-triiodo-L-Thyronine 4'-O-sulphateHMDB
3,5,3'-triiodo-L-Thyronine 4-O-sulfateHMDB
3,5,3'-triiodo-L-Thyronine 4-O-sulphateHMDB
3-[4-(4-Hydroxy-3-iodophenoxy-4-O-sulfate)-3,5-diiodophenyl]-L-alanineHMDB
3-[4-(4-Hydroxy-3-iodophenoxy-4-O-sulphate)-3,5-diiodophenyl]-L-alanineHMDB
O-(4-Hydroxy-3-iodophenyl-4-O-sulfate)-3,5-diiodo-L-tyrosineHMDB
O-(4-Hydroxy-3-iodophenyl-4-O-sulphate)-3,5-diiodo-L-tyrosineHMDB
T3SHMDB
Chemical FormulaC15H12I3NO7S
Average Molecular Weight731.037
Monoisotopic Molecular Weight730.746852693
IUPAC Name(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid
Traditional Nametriiodothyronine sulfate
CAS Registry Number31135-55-4
SMILES
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C(I)=C1)C(O)=O
InChI Identifier
InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1
InChI KeyXBQYQXVJBNDCGY-LBPRGKRZSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylalanine and derivatives. These 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • Diphenylether
  • 3-phenylpropanoic-acid
  • Phenylsulfate
  • Diaryl ether
  • Alpha-amino acid
  • Amphetamine or derivatives
  • L-alpha-amino acid
  • Arylsulfate
  • Phenoxy compound
  • Phenol ether
  • Halobenzene
  • Aralkylamine
  • Iodobenzene
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Aryl halide
  • Aryl iodide
  • Organic sulfuric acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Primary amine
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organohalogen compound
  • Organoiodide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP0.4ALOGPS
logP3.39ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)9.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area136.15 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity123.42 m³·mol⁻¹ChemAxon
Polarizability49.26 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-053l-5013009000-1c6c0500627c3200e1edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q0-0001009700-2d0aab12c337820146f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-0000009100-b7da24544e575f9968e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-0019021000-07517127273a1b5bf2c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0001002900-f22497117ff7d082125aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01rt-1012019200-f905c77e90631dea70e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00e9-9032148000-75e93100ebb30ee89a89View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00559
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite IDNot Available
      FoodDB IDFDB023098
      KNApSAcK IDNot Available
      Chemspider ID108983
      KEGG Compound IDNot Available
      BioCyc IDNot Available
      BiGG ID2320886
      Wikipedia LinkNot Available
      METLIN ID1006
      PubChem Compound122196
      PDB IDNot Available
      ChEBI ID35432
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General References
      1. Faber J, Busch-Sorensen M, Rogowski P, Kirkegaard C, Siersbaek-Nielsen K, Friis T: Urinary excretion of free and conjugated 3',5'-diiodothyronine and 3,3'-diiodothyronine. J Clin Endocrinol Metab. 1981 Sep;53(3):587-93. [PubMed:7263841 ]