Showing metabocard for Triiodothyronine sulfate (BMDB0003036)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:02:32 UTC
Update Date2020-05-11 20:23:30 UTC
BMDB IDBMDB0003036
Secondary Accession Numbers
  • BMDB03036
Metabolite Identification
Common NameTriiodothyronine sulfate
DescriptionTriiodothyronine 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. Based on a literature review very few articles have been published on Triiodothyronine sulfate.
Structure
Thumb
MOLSDFPDBSMILESInChI
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 sulphuric esterGenerator
Triiodothyronine sulfuric acidGenerator
Triiodothyronine sulphateGenerator
Triiodothyronine sulphuric acidGenerator
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
3,3',5-Triiodo-L-thyronine sulfateHMDB
3,5,3'-Triiodothyronine-4-sulfateHMDB
Triiodothyronine sulfateChEBI
3,3',5-Triiodo-L-thyronine sulfuric acidGenerator, HMDB
3,3',5-Triiodo-L-thyronine sulphateGenerator, HMDB
3,3',5-Triiodo-L-thyronine sulphuric acidGenerator, HMDB
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
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 Descriptors
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
logP0.4ALOGPS
logP3.39ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
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
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, Positivesplash10-053l-5013009000-1c6c0500627c3200e1edView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, PositiveNot AvailableView in JSpectraViewer
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000002900-09c194d1adffdfe3de89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053i-0000009200-d3859140cdd21f699479View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-0000079000-365a6ef91738cc1d24aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000900-28dbe4926702ec142290View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900012500-24d71655d2f3349b1e2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-0dba40d354fa6a5575e0View 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 IDHMDB0003036
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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 ReferencesNot Available