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Showing Compound Thyroxine sulfate (FDB023056)

Record Information
Version1.0
Creation date2011-09-21 00:23:57 UTC
Update date2015-07-21 06:57:29 UTC
Primary IDFDB023056
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameThyroxine sulfate
DescriptionThyroxine Sulfate (abbreviated T4) is a major Thyroid hormone metabolite secreted by follicular cells of the Thyroid gland. T4 is transported in blood, with 99.95% of the secreted T4 being protein bound, principally to thyroxine binding globulin (TBG) and to a lesser extent to thyroxine binding pre-albumin (TBPA) and serum albumin. T4 is involved in controlling the rate of metabolic processes in the body and influencing physical development. T4 is considered a prohormone and a reservoir for the active thyroid hormone triiodothyronine (T3), T4 being converted as required in the tissues by deiodinases. [HMDB]
CAS Number77074-49-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Thyroxine sulfuric acidGenerator
Thyroxine sulphateGenerator
Thyroxine sulphuric acidGenerator
3,5,3',5'-Tetraiodo-L-thyronine 4'-O-sulfateHMDB
3,5,3',5'-Tetraiodo-L-thyronine 4'-O-sulphateHMDB
3,5,3',5'-Tetraiodo-L-thyronine 4-O-sulfateHMDB
3,5,3',5'-Tetraiodo-L-thyronine 4-O-sulphateHMDB
3-[4-(4-Hydroxy-3,5-diiodophenoxy-4-O-sulfate)-3,5-diiodophenyl]-L-alanineHMDB
3-[4-(4-Hydroxy-3,5-diiodophenoxy-4-O-sulphate)-3,5-diiodophenyl]-L-alanineHMDB
L-Thyroxine 4'-O-sulfateHMDB
L-Thyroxine 4'-O-sulphateHMDB
O-(4-Hydroxy-3,5-diiodophenyl-4-O-sulfate)-3,5-diiodo-L-tyrosineHMDB
O-(4-Hydroxy-3,5-diiodophenyl-4-O-sulphate)-3,5-diiodo-L-tyrosineHMDB
T4SHMDB
Thyroxine-4-sulfateHMDB
T4 SulfateHMDB
(2S)-2-Amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]-3,5-diiodophenyl}propanoateHMDB
(2S)-2-Amino-3-{4-[3,5-diiodo-4-(sulphooxy)phenoxy]-3,5-diiodophenyl}propanoateHMDB
(2S)-2-Amino-3-{4-[3,5-diiodo-4-(sulphooxy)phenoxy]-3,5-diiodophenyl}propanoic acidHMDB
Thyroxine sulfateMeSH
3-[4-(4-hydroxy-3,5-diiodophenoxy-4-O-sulfate)-3,5-diiodophenyl]-L-alaninehmdb
3,5,3',5'-tetraiodo-L-thyronine 4-O-sulfatehmdb
3,5,3',5'-tetraiodo-L-thyronine 4'-O-sulfatehmdb
L-Thyroxine sulfatehmdb
O-(4-hydroxy-3,5-diiodophenyl-4-O-sulfate)-3,5-diiodo-L-tyrosinehmdb
Thyroxine sulfic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.0047 g/LALOGPS
logP0.81ALOGPS
logP4.31ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)9.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area136.15 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity136.78 m³·mol⁻¹ChemAxon
Polarizability54.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H11I4NO7S
IUPAC name(2S)-2-amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]-3,5-diiodophenyl}propanoic acid
InChI IdentifierInChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/t12-/m0/s1
InChI KeyQYXIJUZWSSQICT-LBPRGKRZSA-N
Isomeric SMILESN[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C(I)=C2)C(I)=C1)C(O)=O
Average Molecular Weight856.933
Monoisotopic Molecular Weight856.643496081
Classification
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
  • 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 DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fu-0000000190-60a2d3c20ec6cb9d1c692016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ec-0000000960-1acc6f8ba4fa640eea142016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-0009201200-f3a8fb5f5d259b4a08de2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000190-dcd5150fd64eb9666b362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1001200930-81382d7ac99b1b2065042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00am-9004204800-333dbdf28ab736330d4a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000090-d55170c46c67ae342e9e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-2800000190-20c0887d6c545eb80a282021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-0dba40d354fa6a5575e02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-0f9cdad016a751aa1ba62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000290-c5f42e3c3ab1663956b82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fai-0000000900-4ef5f51f90403aad561a2021-09-25View Spectrum
NMRNot Available
ChemSpider ID116397
ChEMBL IDCHEMBL2074953
KEGG Compound IDNot Available
Pubchem Compound ID131742
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02728
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Type I iodothyronine deiodinaseDIO1P49895
Type II iodothyronine deiodinaseDIO2Q92813
Type III iodothyronine deiodinaseDIO3P55073
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference