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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059634

Secondary Accession Numbers

HMDB59634

Metabolite Identification

Common Name

I(-)

Description

I(-), also known as [HI] or hydriodic acid, belongs to the class of inorganic compounds known as halogen hydrides. These are inorganic compounds in which the heaviest atom bonded to a hydrogen atom is a halogen. I(-) is an extremely strong acidic compound (based on its pKa). I(-) exists in all living organisms, ranging from bacteria to humans. A diatomic molecule containing covalently bonded hydrogen and iodine atoms.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
[HI]	ChEBI
HI	ChEBI
Hydriodic acid	ChEBI
Hydrogeniodid	ChEBI
Hydroiodic acid	ChEBI
Iodure d'hydrogene	ChEBI
Iodwasserstoff	ChEBI
Jodwasserstoff	ChEBI
Wasserstoffiodid	ChEBI
Hydrogen iodide	Kegg
Hydriodate	Generator
Hydroiodate	Generator

Chemical Formula

Average Molecular Weight

127.9124

Monoisotopic Molecular Weight

127.912293452

IUPAC Name

hydrogen iodide

Traditional Name

hydrogen iodide

CAS Registry Number

Not Available

SMILES

InChI Identifier

InChI=1S/HI/h1H

InChI Key

XMBWDFGMSWQBCA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as halogen hydrides. These are inorganic compounds in which the heaviest atom bonded to a hydrogen atom is a halogen.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Halogen organides

Sub Class

Halogen hydrides

Direct Parent

Halogen hydrides

Alternative Parents

Inorganic hydrides

Substituents

Halogen hydride
Inorganic hydride

Molecular Framework

Not Available

External Descriptors

hydrogen halide (CHEBI:43451 )
mononuclear parent hydride (CHEBI:43451 )
an iodide (CPD-12290 )

Ontology

Not Available

Exogenous (HMDB: HMDB0059634)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.02	ChemAxon
pKa (Strongest Acidic)	-9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	14.75 m³·mol⁻¹	ChemAxon
Polarizability	5.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	148.7	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	152.5	32859911
AllCCS	[M+Na]+	153.6	32859911
AllCCS	[M-H]-	375.8	32859911
AllCCS	[M+Na-2H]-	387.9	32859911
AllCCS	[M+HCOO]-	401.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
I(-)	I	931.6	Standard polar	33892256
I(-)	I	395.5	Standard non polar	33892256
I(-)	I	269.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - I(-) GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0900000000-18a0acb06729633fba19	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - I(-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 10V, Positive-QTOF	splash10-004i-0900000000-f0249ef9ae57c84380cb	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 20V, Positive-QTOF	splash10-004i-0900000000-f0249ef9ae57c84380cb	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 40V, Positive-QTOF	splash10-004i-0900000000-f0249ef9ae57c84380cb	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 10V, Negative-QTOF	splash10-004i-0900000000-c7ba9a89ddfa0dea3bad	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 20V, Negative-QTOF	splash10-004i-0900000000-c7ba9a89ddfa0dea3bad	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 40V, Negative-QTOF	splash10-004i-0900000000-c7ba9a89ddfa0dea3bad	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 10V, Negative-QTOF	splash10-004i-0900000000-0dba40d354fa6a5575e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 20V, Negative-QTOF	splash10-004i-0900000000-0dba40d354fa6a5575e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 40V, Negative-QTOF	splash10-004i-0900000000-0dba40d354fa6a5575e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 10V, Positive-QTOF	splash10-004i-0900000000-d283509c8d620fb492d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 20V, Positive-QTOF	splash10-004i-0900000000-d283509c8d620fb492d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - I(-) 40V, Positive-QTOF	splash10-004i-0900000000-d283509c8d620fb492d5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05590

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24841

PDB ID

Not Available

ChEBI ID

43451

Food Biomarker Ontology

Not Available

VMH ID

M02146

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Enzymes

Enzyme Details

1. Thyroid peroxidase

General function:: Involved in calcium ion binding
Specific function:: Iodination and coupling of the hormonogenic tyrosines in thyroglobulin to yield the thyroid hormones T(3) and T(4).
Gene Name:: TPO
Uniprot ID:: P07202
Molecular weight:: 102961.63

Reactions

I(-) + Hydrogen peroxide + Hydrogen Ion → Iodine + Water	details
[Thyroglobulin]-L-tyrosine + I(-) + Hydrogen peroxide → [thyroglobulin]-3-iodo-L-tyrosine + Water	details
[Thyroglobulin]-3-iodo-L-tyrosine + I(-) + Hydrogen peroxide → [thyroglobulin]-3,5-diiodo-L-tyrosine + Water	details
I(-) + Iodotyrosine → Iodine + L-Tyrosine	details
I(-) + 3,5-Diiodo-L-tyrosine → Iodotyrosine + Iodine	details

Enzyme Details

2. Type I iodothyronine deiodinase

General function:: Involved in thyroxine 5'-deiodinase activity
Specific function:: Responsible for the deiodination of T4 (3,5,3',5'-tetraiodothyronine) into T3 (3,5,3'-triiodothyronine) and of T3 into T2 (3,3'-diiodothyronine). Plays a role in providing a source of plasma T3 by deiodination of T4 in peripheral tissues such as liver and kidney.
Gene Name:: DIO1
Uniprot ID:: P49895
Molecular weight:: 28924.21

Reactions

Liothyronine + I(-) + A + Hydrogen Ion → Thyroxine + AH(2)	details

Enzyme Details

3. Type II iodothyronine deiodinase

General function:: Involved in thyroxine 5'-deiodinase activity
Specific function:: Responsible for the deiodination of T4 (3,5,3',5'-tetraiodothyronine) into T3 (3,5,3'-triiodothyronine). Essential for providing the brain with appropriate levels of T3 during the critical period of development.
Gene Name:: DIO2
Uniprot ID:: Q92813
Molecular weight:: 30551.48

Reactions

Liothyronine + I(-) + A + Hydrogen Ion → Thyroxine + AH(2)	details

Enzyme Details

4. Iodotyrosine dehalogenase 1

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the oxidative NADPH-dependent deiodination of monoiodotyrosine (L-MIT) or diiodotyrosine (L-DIT). Acts during the hydrolysis of thyroglobulin to liberate iodide, which can then reenter the hormone-producing pathways. Acts more efficiently on monoiodotyrosine than on diiodotyrosine.
Gene Name:: IYD
Uniprot ID:: Q6PHW0
Molecular weight:: 33781.22

Reactions

L-Tyrosine + NADP + I(-) → 3,5-Diiodo-L-tyrosine + NADPH	details

Enzyme Details

5. Type III iodothyronine deiodinase

General function:: Involved in thyroxine 5'-deiodinase activity
Specific function:: Responsible for the deiodination of T4 (3,5,3',5'-tetraiodothyronine) into RT3 (3,3',5'-triiodothyronine) and of T3 (3,5,3'-triiodothyronine) into T2 (3,3'-diiodothyronine). RT3 and T2 are inactive metabolites. May play a role in preventing premature exposure of developing fetal tissues to adult levels of thyroid hormones. Can regulate circulating fetal thyroid hormone concentrations throughout gestation. Essential role for regulation of thyroid hormone inactivation during embryological development.
Gene Name:: DIO3
Uniprot ID:: P55073
Molecular weight:: 33947.175

Reactions

Liothyronine + I(-) + A + Hydrogen Ion → Thyroxine + AH(2)	details

Showing metabocard for I(-) (HMDB0059634)

MOL for HMDB0059634 (I(-))

3D MOL for HMDB0059634 (I(-))

3D SDF for HMDB0059634 (I(-))

3D-SDF for HMDB0059634 (I(-))

PDB for HMDB0059634 (I(-))

3D PDB for HMDB0059634 (I(-))

SMILES for HMDB0059634 (I(-))

INCHI for HMDB0059634 (I(-))

Structure for HMDB0059634 (I(-))

3D Structure for HMDB0059634 (I(-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions