ContaminantDB: Thyroxine glucuronide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:38:55 UTC

Update Date

2026-04-06 09:06:33 UTC

Accession Number

CHEM022539

Identification

Common Name

Thyroxine glucuronide

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(S)-4-[4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl beta-D-glucopyranosiduronic acid	HMDB
(S)-4-[4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl beta-delta-glucopyranosiduronate	HMDB
(S)-4-[4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl beta-delta-glucopyranosiduronic acid	HMDB
beta-D 4-[4-(L-2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl glucopyranosiduronate	HMDB
beta-D 4-[4-(L-2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl glucopyranosiduronic acid	HMDB
L-Thyroxine glucuronide	HMDB
T4G	HMDB
(2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Thyroxine glucuronide	MeSH

Chemical Formula

C₂₁H₁₉I₄NO₁₀

Average Molecular Mass

952.994 g/mol

Monoisotopic Mass

952.719 g/mol

CAS Registry Number

21462-56-6

IUPAC Name

(2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

thyroxine glucuronide

SMILES

N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(I)=C2)C(I)=C1)C(O)=O

InChI Identifier

InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1

InChI Key

RGHRJBIKIYUHEV-SGPDEFQSSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	0.58	ALOGPS
logP	1.69	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	0.26	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.8 m³·mol⁻¹	ChemAxon
Polarizability	63.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0570-0100000829-007067e140c82e289aa5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-0000000911-ffbb02a33306d59fcf3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-0105101900-a99bad29a5f4d943a448	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zi0-2200000419-6e45f9eb3de576c1dccf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2200000913-975cfeaf3b0431c66057	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5001102900-4919d770a354ffa66d52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0100000009-db98cc430f2a892653da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3900000163-2b58deec6a71a2fc624d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2900000010-83c393330b7a223333e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0200000029-a7c78c49605a92d9155a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06rl-0000000094-abb5c2686a06f363e2c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-3600000933-079a4c4fee2a0421d2a2	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0010326

FooDB ID

FDB027478

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Beta-D-Glucuronides

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

134339

ChEBI ID

Not Available

PubChem Compound ID

152424

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Thyroxine glucuronide (CHEM022539)

Structure for CHEM022539: Thyroxine glucuronide