ContaminantDB: Triiodothyronine glucuronide

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:45:33 UTC

Update Date

2016-11-09 01:17:33 UTC

Accession Number

CHEM022655

Identification

Common Name

Triiodothyronine glucuronide

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-4-(4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy)-2-iodophenyl-beta-D-glucopyranosiduronic acid	HMDB
(S)-4-(4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy)-2-iodophenyl-beta-delta-glucopyranosiduronic acid	HMDB
Triiodothyronine glucuronoside	HMDB
T3G	HMDB
(2S,3S,4S,5R,6S)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2-iodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
3,3',5-Triiodo-L-thyronine 4'-O-beta-D-glucuronide	HMDB
3,3',5-Triiodo-L-thyronine 4'-O-β-D-glucuronide	HMDB
3,3',5-Triiodo-L-thyronine O-beta-D-glucuronide	HMDB
3,3',5-Triiodothyronine O-beta-D-glucuronide	HMDB
3,3',5-Triiodothyronine glucuronide	HMDB
3,3,5-Triiodo-L-thyronine-beta-D-glucuronoside	HMDB
3,3,5-Triiodo-L-thyronine-β-D-glucuronoside	HMDB
3,3’,5-triiodo-L-thyronine 4’-O-β-D-glucuronide	HMDB
3,3’,5-triiodo-L-thyronine O-β-D-glucuronide	HMDB
3,3’,5-triiodothyronine O-β-D-glucuronide	HMDB
3,3’,5-triiodothyronine glucuronide	HMDB
3,5,3'-Triiodothyronine glucuronide	HMDB
3,5,3’-triiodothyronine glucuronide	HMDB
Triiodothyronine O-beta-D-glucuronide	HMDB
Triiodothyronine O-β-D-glucuronide	HMDB
Triiodothyronine glucuronide	MeSH

Chemical Formula

C₂₁H₂₀I₃NO₁₀

Average Molecular Mass

827.098 g/mol

Monoisotopic Mass

826.822 g/mol

CAS Registry Number

29919-72-0

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 Name

triiodothyronine glucuronide

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 Key

YYFGGGCINNGOLE-ZDXOGFQLSA-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	0.067 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	0.77	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	0.29	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	145.44 m³·mol⁻¹	ChemAxon
Polarizability	59.63 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pc0-0000009660-4b8db75411fb4ad3840b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zgi-0000009100-ae2bd193ecb19a0b6425	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-0133159000-b987c4874aea3d80ebd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-005a-2200006490-37ebd7b467add975a4c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-2200009210-1fc55e521a5e081aca43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-007k-5100119000-cea3decba2c3578e5a88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a7i-0100000590-8de78883eece517fca16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0lz9-0000004920-2e31e12e0f11a4836060	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fc0-3900017710-32e7a7f1dae3ad9b7e3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000090-df43da69d824b61621e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-5700009220-eced4acd734d2fb4572e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1900000000-5f4728a2997b91c4a444	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0010346

FooDB ID

FDB027498

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

2338495

ChEBI ID

Not Available

PubChem Compound ID

3080759

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

Triiodothyronine glucuronide (CHEM022655)

Structure for CHEM022655: Triiodothyronine glucuronide