Showing metabocard for Thyroxine sulfate (BMDB0002728)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:01:28 UTC
Update Date2020-05-11 20:23:23 UTC
BMDB IDBMDB0002728
Secondary Accession Numbers
  • BMDB02728
Metabolite Identification
Common NameThyroxine sulfate
DescriptionThyroxine sulfate, also known as T4S or T4 sulfate, 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. Thyroxine sulfate is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC15H11I4NO7S
Average Molecular Weight856.933
Monoisotopic Molecular Weight856.643496081
IUPAC Name(2S)-2-amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]-3,5-diiodophenyl}propanoic acid
Traditional Namethyroxine sulfic acid
CAS Registry Number77074-49-8
SMILES
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C(I)=C2)C(I)=C1)C(O)=O
InChI Identifier
InChI=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
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
  • 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
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.81ALOGPS
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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fu-0000000190-60a2d3c20ec6cb9d1c69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ec-0000000960-1acc6f8ba4fa640eea14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-0009201200-f3a8fb5f5d259b4a08deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000190-dcd5150fd64eb9666b36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1001200930-81382d7ac99b1b206504View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00am-9004204800-333dbdf28ab736330d4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000090-d55170c46c67ae342e9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-2800000190-20c0887d6c545eb80a28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-0dba40d354fa6a5575e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-0f9cdad016a751aa1ba6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000290-c5f42e3c3ab1663956b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fai-0000000900-4ef5f51f90403aad561aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0002728
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023056
KNApSAcK IDNot Available
Chemspider ID116397
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID988
PubChem Compound131742
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available