Human Metabolome Database: Showing metabocard for Iodine (HMDB0000675)

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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

4.0

Status

Detected and Quantified

Creation Date

2006-08-16 11:45:45 UTC

Update Date

2020-10-09 21:00:05 UTC

HMDB ID

HMDB0000675

Secondary Accession Numbers

HMDB00675

Metabolite Identification

Common Name

Iodine

Description

Iodine is an essential trace element. Chemically, iodine is the least reactive of the halogens, and the most electropositive halogen after astatine. However, iodine does not occur in the free state in nature. As with all other halogens , when freed from its compounds iodine forms diatomic molecules (I2). Iodine and its compounds are primarily used in medicine, photography, and dyes. Iodine is required for the production of thyroid hormones, which are essential for normal brain development, and the fetus, newborn, and young child are particularly vulnerable to iodine deficiency. Physiologically, iodine exists as an ion in the body. The iodine requirement increases during pregnancy and recommended intakes are in the range of 220-250 microg/day. Monitoring iodine status during pregnancy is a challenge. New recommendations from World Health Organization suggest that a median urinary iodine concentration >250 microg/L and <500 microg/L indicates adequate iodine intake in pregnancy. Based on this range, it appears that many pregnant women in have inadequate intakes. Thyroid-stimulating hormone concentration in the newborn is a sensitive indicator of mild iodine deficiency in late pregnancy. The potential adverse effects of mild iodine deficiency during pregnancy are uncertain. Controlled trials of iodine supplementation in mildly iodine-deficient pregnant women suggest beneficial effects on maternal and newborn serum thyroglobulin and thyroid volume, but no effects on maternal and newborn total or free thyroid hormone concentrations. There are no long-term data on the effect of iodine supplementation on birth outcomes or infant development. New data from well-controlled studies indicate that iodine repletion in moderately iodine-deficient school-age children has clear benefits: it improves cognitive and motor function; it also increases concentrations of insulin-like growth factor 1 and insulin-like growth factor-binding protein 3, and improves somatic growth. (PMID: 17956157 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
I2	ChEBI
Jod	ChEBI
Molecular iodine	ChEBI
Cadex	Kegg
Diiodine	Kegg
Iode	HMDB
Iodine-molecule	HMDB
Iodio	HMDB
Iodum	HMDB
Jood	HMDB
Tincture iodine	HMDB
Iodine 127	HMDB
Iodine-127	HMDB
Iodine	ChEBI

Chemical Formula

I₂

Average Molecular Weight

253.8089

Monoisotopic Molecular Weight

253.80893684

IUPAC Name

diiodine

Traditional Name

iodine

CAS Registry Number

7553-56-2

SMILES

InChI Identifier

InChI=1S/I2/c1-2

InChI Key

PNDPGZBMCMUPRI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous halogens

Sub Class

Not Available

Direct Parent

Homogeneous halogens

Alternative Parents

Not Available

Substituents

Homogeneous halogen

Molecular Framework

Not Available

External Descriptors

diatomic iodine (CHEBI:17606 )
an inorganic compound (IODINE-MOLECULE )

Ontology

Hypotension

Gastrointestinal disorders:

Ingestion

Source:

Food

Biological:

Plant:

Animal

Biological location:

Subcellular:

Biofluid and excreta:

Role

Industrial application:

Drug

Pharmaceutical industry:

Pharmaceutical

Biological role:

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	113.6 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.33 mg/mL at 25 °C	Not Available
LogP	2.49	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	1.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.68 m³·mol⁻¹	ChemAxon
Polarizability	10.18 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

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0090000000-0b4eb980a6d80c2892dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-9f41876d0a547fca8258	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-9f41876d0a547fca8258	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0090000000-9f41876d0a547fca8258	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-776e7d808857b52aa594	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-776e7d808857b52aa594	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0090000000-776e7d808857b52aa594	Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.41 (0.25-0.57) uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	16.0 (0.0-32.0) uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	0.53(0.20 - 1.65) umol/mmol creatinine	Children (1-13 years old)	Both	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	0.426 +/- 0.19 umol/mmol creatinine	Adolescent (13-18 years old)	Male	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	0.37 +/- 0.20 umol/mmol creatinine	Adolescent (13-18 years old)	Female	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	0.0239 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	10369497	details
Urine	Detected and Quantified	0.300 +/- 0.172 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	9752802	details
Urine	Detected and Quantified	0.0213 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	11360133	details
Urine	Detected and Quantified	0.0239 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	11360133	details
Urine	Detected and Quantified	0.0257 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	11360133	details
Urine	Detected and Quantified	0.0302 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	11360133	details
Urine	Detected and Quantified	0.031 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	11360133	details
Urine	Detected and Quantified	0.0465 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	11360133	details
Urine	Detected and Quantified	0.308 +/- 0.182 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9752802	details
Urine	Detected and Quantified	0.291 +/- 0.156 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	9752802	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.0383 umol/mmol creatinine	Adult (>18 years old)	Female	Pregnancy	18059417	details
Urine	Detected and Quantified	0.057 umol/mmol creatinine	Adult (>18 years old)	Female	Pregnancy	18059417	details

Associated Disorders and Diseases

Disease References

Pregnancy
Brantsaeter AL, Haugen M, Julshamn K, Alexander J, Meltzer HM: Evaluation of urinary iodine excretion as a biomarker for intake of milk and dairy products in pregnant women in the Norwegian Mother and Child Cohort Study (MoBa). Eur J Clin Nutr. 2009 Mar;63(3):347-54. Epub 2007 Dec 5. [PubMed:18059417 ]

Associated OMIM IDs

None

External Links

DrugBank ID

DB05382

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003635

KNApSAcK ID

Not Available

Chemspider ID

785

KEGG Compound ID

C01382

BioCyc ID

Not Available

BiGG ID

37476

Wikipedia Link

Iodine

METLIN ID

Not Available

PubChem Compound

807

PDB ID

Not Available

ChEBI ID

17606

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000214

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Rivkees SA: The treatment of Graves' disease in children. J Pediatr Endocrinol Metab. 2006 Sep;19(9):1095-111. [PubMed:17128557 ]
Khan MN, Naqvi AH: Antiseptics, iodine, povidone iodine and traumatic wound cleansing. J Tissue Viability. 2006 Nov;16(4):6-10. [PubMed:17153117 ]
Kotwal A, Priya R, Qadeer I: Goiter and other iodine deficiency disorders: A systematic review of epidemiological studies to deconstruct the complex web. Arch Med Res. 2007 Jan;38(1):1-14. [PubMed:17174717 ]
Zimmermann MB: The adverse effects of mild-to-moderate iodine deficiency during pregnancy and childhood: a review. Thyroid. 2007 Sep;17(9):829-35. [PubMed:17956157 ]

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
I(-) + Iodotyrosine → Iodine + L-Tyrosine	details
I(-) + 3,5-Diiodo-L-tyrosine → Iodotyrosine + Iodine	details

Showing metabocard for Iodine (HMDB0000675)

Structure for HMDB0000675 (Iodine)

Enzymes

Reactions