You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for Iodine (HMDB0000675)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-16 11:45:45 UTC
Update Date2020-10-09 21:00:05 UTC
HMDB IDHMDB0000675
Secondary Accession Numbers
  • HMDB00675
Metabolite Identification
Common NameIodine
DescriptionIodine 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
Data?1582752148
MOLSDFPDBSMILESInChI

MOL for HMDB0000675 (Iodine)


  Mrv1652305231919172D          

  2  1  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000675 (Iodine)

Download
3D SDF for HMDB0000675 (Iodine)

  Mrv1652305231919172D          

  2  1  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000675

> <DATABASE_NAME>
hmdb

> <SMILES>
II

> <INCHI_IDENTIFIER>
InChI=1S/I2/c1-2

> <INCHI_KEY>
PNDPGZBMCMUPRI-UHFFFAOYSA-N

> <FORMULA>
I2

> <MOLECULAR_WEIGHT>
253.8089

> <EXACT_MASS>
253.80893684

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.176346482806096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiodine

> <JCHEM_LOGP>
1.358210709333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.6816

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iodine

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for HMDB0000675 (Iodine)
Download
PDB for HMDB0000675 (Iodine)
HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  I   UNK     0       3.080   0.000   0.000  0.00  0.00           I+0
HETATM    2  I   UNK     0       4.620   0.000   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END

Download
3D PDB for HMDB0000675 (Iodine)
Download
SMILES for HMDB0000675 (Iodine)
II
Download
INCHI for HMDB0000675 (Iodine)
InChI=1S/I2/c1-2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
I2ChEBI
JodChEBI
Molecular iodineChEBI
DiiodineKegg
CadexKegg
IodeHMDB
Iodine-moleculeHMDB
IodioHMDB
IodumHMDB
JoodHMDB
Tincture iodineHMDB
Iodine 127MeSH, HMDB
Iodine-127MeSH, HMDB
IodineChEBI
Chemical FormulaI2
Average Molecular Weight253.8089
Monoisotopic Molecular Weight253.80893684
IUPAC Namediiodine
Traditional Nameiodine
CAS Registry Number7553-56-2
SMILES
II
InChI Identifier
InChI=1S/I2/c1-2
InChI KeyPNDPGZBMCMUPRI-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.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassHomogeneous halogens  
Sub ClassNot Available
Direct ParentHomogeneous halogens  
Alternative ParentsNot Available
Substituents
  • Homogeneous halogen
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect
Health effect:
Disposition
Route of exposure:
Source:
Biological location:
Role
Industrial application:
Biological role:
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point113.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.33 mg/mL at 25 °CNot Available
LogP2.49HANSCH,C ET AL. (1995)
Predicted Molecular Properties
PropertyValueSource
logP1.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.68 m³·mol⁻¹ChemAxon
Polarizability10.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties
Collision Cross Sections
NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available31661259  
DarkChem[M-H]-PredictedNot Available31661259  
AllCCS[M+H]+PredictedNot Available152.58832859911  
AllCCS[M-H]-PredictedNot Available337.14532859911  
Retention Indices
Underivatized
Not Available
Derivatized
Not Available
Spectra
GC-MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-0b4eb980a6d80c2892dd2017-09-01View Spectrum
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-0udi-0090000000-776e7d808857b52aa5942015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-0udi-0090000000-776e7d808857b52aa5942015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-0udi-0090000000-776e7d808857b52aa5942015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-0udi-0090000000-9f41876d0a547fca82582015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-0udi-0090000000-9f41876d0a547fca82582015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-0udi-0090000000-9f41876d0a547fca82582015-09-15View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
    • 

  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
    • 

  • Cerebrospinal Fluid (CSF)
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.41 (0.25-0.57) uMAdult (>18 years old)Both
 
Normal
    • Geigy Scientific ...
  details
Cerebrospinal Fluid (CSF)Detected and Quantified16.0 (0.0-32.0) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
  details
UrineDetected and Quantified0.53(0.20 - 1.65) umol/mmol creatinineChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
  details
UrineDetected and Quantified0.426 +/- 0.19 umol/mmol creatinineAdolescent (13-18 years old)MaleNormal
    • Geigy Scientific ...
  details
UrineDetected and Quantified0.37 +/-  0.20 umol/mmol creatinineAdolescent (13-18 years old)FemaleNormal
    • Geigy Scientific ...
  details
UrineDetected and Quantified0.0239 umol/mmol creatinineAdult (>18 years old)BothNormal  details
UrineDetected and Quantified0.300 +/- 0.172 umol/mmol creatinineAdult (>18 years old)BothNormal  details
UrineDetected and Quantified0.0213 umol/mmol creatinineAdult (>18 years old)FemaleNormal  details
UrineDetected and Quantified0.0239 umol/mmol creatinineAdult (>18 years old)FemaleNormal  details
UrineDetected and Quantified0.0257 umol/mmol creatinineAdult (>18 years old)FemaleNormal  details
UrineDetected and Quantified0.0302 umol/mmol creatinineAdult (>18 years old)FemaleNormal  details
UrineDetected and Quantified0.031 umol/mmol creatinineAdult (>18 years old)FemaleNormal  details
UrineDetected and Quantified0.0465 umol/mmol creatinineAdult (>18 years old)FemaleNormal  details
UrineDetected and Quantified0.308 +/- 0.182 umol/mmol creatinineAdult (>18 years old)FemaleNormal  details
UrineDetected and Quantified0.291 +/- 0.156 umol/mmol creatinineAdult (>18 years old)MaleNormal  details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.0383 umol/mmol creatinineAdult (>18 years old)FemalePregnancy  details
UrineDetected and Quantified0.057 umol/mmol creatinineAdult (>18 years old)FemalePregnancy  details
Associated Disorders and Diseases
Disease References
Pregnancy
  1. 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 IDsNone
DrugBank IDDB05382  
Phenol Explorer Compound IDNot Available
FooDB IDFDB003635  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01382  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIodine  
METLIN IDNot Available
PubChem Compound807  
PDB IDNot Available
ChEBI ID17606  
Food Biomarker OntologyNot Available
VMH IDIODINE  
MarkerDB IDMDB00000214  
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Rivkees SA: The treatment of Graves' disease in children. J Pediatr Endocrinol Metab. 2006 Sep;19(9):1095-111. [PubMed:17128557  ] 
  2. Khan MN, Naqvi AH: Antiseptics, iodine, povidone iodine and traumatic wound cleansing. J Tissue Viability. 2006 Nov;16(4):6-10. [PubMed:17153117  ] 
  3. 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  ] 
  4. 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 + Waterdetails
I(-) + Iodotyrosine → Iodine + L-Tyrosinedetails
I(-) + 3,5-Diiodo-L-tyrosine → Iodotyrosine + Iodinedetails