Showing Compound 3,3'-Diiodothyronine (FDB023783)

Record Information

Version

1.0

Creation date

2011-09-21 00:34:40 UTC

Update date

2015-07-21 06:57:51 UTC

Primary ID

FDB023783

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3,3'-Diiodothyronine

Description

3,3'-Diiodothyronine 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. 3,3'-Diiodothyronine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3,3'-diiodothyronine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,3'-Diiodothyronine.

CAS Number

70-40-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2R)-2-Amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoate	Generator, HMDB
3,3'-diiodo-L-Thyronine	HMDB
3,3'-diiodo-L-thyronine	hmdb
3,3'-Diiodothyronine	MeSH
3,3'-Diiodothyronine, (DL)-isomer	MeSH, HMDB
3,3'-Diiodothyronine, (L)-isomer	MeSH, HMDB
3,3'-Diiodothyronine, (L)-isomer, 125I-labeled	MeSH, HMDB
3,3'-T2	HMDB
3-[4-(4-Hydroxy-3-iodophenoxy)-3-iodophenyl]-L-alanine	HMDB
3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]-L-alanine	hmdb

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	0.46	ALOGPS
logP	1.87	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	0.75	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.78 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.06 m³·mol⁻¹	ChemAxon
Polarizability	38.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H13I2NO4

IUPAC name

(2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid

InChI Identifier

InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m1/s1

InChI Key

CPCJBZABTUOGNM-GFCCVEGCSA-N

Isomeric SMILES

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

Average Molecular Weight

525.077

Monoisotopic Molecular Weight

524.893394749

Classification

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
Diphenylether
Diaryl ether
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
D-alpha-amino acid
Phenoxy compound
2-iodophenol
2-halophenol
Phenol ether
Iodobenzene
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Phenol
Aralkylamine
Aryl iodide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Amino acid
Ether
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3,3'-Diiodothyronine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-6031920000-71c3f9fd5d3525d32324	Spectrum
Predicted GC-MS	3,3'-Diiodothyronine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udr-9220062000-622a98eee44fd2a653d5	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000980000-858065ad3e75dc6659f2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000910000-a2dcc5e08cee0881ad4e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-0090400000-a070e8cbcc117f994f6c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-65d3cc7d62473f25536e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05gi-0041490000-5c480959f3bd3dc4837a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pir-8394100000-89e4e80d17cbdfd7d9e4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000970000-81a694fc24040341b724	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0001900000-ad927620975a1b760382	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-0092100000-8085fd591d50843db9fa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000290000-d0a979f9285e9d348d71	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-2101950000-c313cc0aa358b2f36374	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0912000000-9f2ef8ddde02d9a68c1a	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53477796

Pubchem Substance ID

Not Available

ChEBI ID

35430

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB05869

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3,3'-Diiodothyronine (FDB023783)

Structure for FDB023783 (3,3'-Diiodothyronine)