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Showing metabocard for Iodine (HMDB0000675)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-16 11:45:45 UTC
Update Date2022-03-07 02:49:05 UTC
HMDB IDHMDB0000675
Secondary Accession Numbers
  • HMDB00675
Metabolite Identification
Common NameIodine
Description
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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
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3D MOL for HMDB0000675 (Iodine)

HMDB0000675
     RDKit          3D
Iodine
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.3834    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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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

$$$$
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3D-SDF for HMDB0000675 (Iodine)

HMDB0000675
     RDKit          3D
Iodine
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.3834    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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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
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3D PDB for HMDB0000675 (Iodine)

COMPND    HMDB0000675
HETATM    1  I1  UNL     1       1.383   0.000   0.000  1.00  0.00           I  
HETATM    2  I2  UNL     1      -1.383   0.000   0.000  1.00  0.00           I  
CONECT    1    2
END
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SMILES for HMDB0000675 (Iodine)

II
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INCHI for HMDB0000675 (Iodine)

InChI=1S/I2/c1-2
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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
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological 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)
Experimental Chromatographic PropertiesNot Available
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 Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
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
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
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