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Record Information
Version2.0
Created at2022-05-11 18:25:30 UTC
Updated at2022-05-11 18:25:30 UTC
NP-MRD IDNP0090900
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriiodothyronine glucuronide
DescriptionTriiodothyronine glucuronide, also known as T3G, 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. Triiodothyronine glucuronide is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
(S)-4-(4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy)-2-iodophenyl-beta-D-glucopyranosiduronic acidHMDB
(S)-4-(4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy)-2-iodophenyl-beta-delta-glucopyranosiduronic acidHMDB
Triiodothyronine glucuronosideHMDB
T3GHMDB
(2S,3S,4S,5R,6S)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2-iodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylateHMDB
3,3',5-Triiodo-L-thyronine 4'-O-beta-D-glucuronideHMDB
3,3',5-Triiodo-L-thyronine 4'-O-β-D-glucuronideHMDB
3,3',5-Triiodo-L-thyronine O-beta-D-glucuronideHMDB
3,3',5-Triiodothyronine O-beta-D-glucuronideHMDB
3,3',5-Triiodothyronine glucuronideHMDB
3,3,5-Triiodo-L-thyronine-beta-D-glucuronosideHMDB
3,3,5-Triiodo-L-thyronine-β-D-glucuronosideHMDB
3,3’,5-triiodo-L-thyronine 4’-O-β-D-glucuronideHMDB
3,3’,5-triiodo-L-thyronine O-β-D-glucuronideHMDB
3,3’,5-triiodothyronine O-β-D-glucuronideHMDB
3,3’,5-triiodothyronine glucuronideHMDB
3,5,3'-Triiodothyronine glucuronideHMDB
3,5,3’-triiodothyronine glucuronideHMDB
Triiodothyronine O-beta-D-glucuronideHMDB
Triiodothyronine O-β-D-glucuronideHMDB
Triiodothyronine glucuronideMeSH
Chemical FormulaC21H20I3NO10
Average Mass827.0976 Da
Monoisotopic Mass826.82213 Da
IUPAC Name(2S,3S,4S,5R,6S)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2-iodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Nametriiodothyronine glucuronide
CAS Registry NumberNot Available
SMILES
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(I)=C1)C(O)=O
InChI Identifier
InChI=1S/C21H20I3NO10/c22-9-6-8(33-17-10(23)3-7(4-11(17)24)5-12(25)19(29)30)1-2-13(9)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-4,6,12,14-16,18,21,26-28H,5,25H2,(H,29,30)(H,31,32)/t12-,14-,15-,16+,18-,21+/m0/s1
InChI KeyYYFGGGCINNGOLE-ZDXOGFQLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
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
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Diphenylether
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • 3-phenylpropanoic-acid
  • O-glycosyl compound
  • Glycosyl compound
  • Diaryl ether
  • Amphetamine or derivatives
  • L-alpha-amino acid
  • Alpha-amino acid
  • Phenoxy compound
  • Phenol ether
  • Halobenzene
  • Aralkylamine
  • Iodobenzene
  • Beta-hydroxy acid
  • Aryl halide
  • Aryl iodide
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Benzenoid
  • Monosaccharide
  • Pyran
  • Oxane
  • Secondary alcohol
  • Amino acid
  • Acetal
  • Polyol
  • Carboxylic acid
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Alcohol
  • Primary amine
  • Organohalogen compound
  • Organoiodide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.15ALOGPS
logP0.77ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)0.29ChemAxon
pKa (Strongest Basic)9.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area189 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity145.44 m³·mol⁻¹ChemAxon
Polarizability59.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0010346
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027498
KNApSAcK IDNot Available
Chemspider ID2338495
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3080759
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available