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Showing metabocard for Iodine (HMDB0000675)

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Record Information
Version 5.0
Status Detected and Quantified
Creation Date 2006-08-16 11:45:45 UTC
Update Date 2022-03-07 02:49:05 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
Data?1582752148
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
Value Source
I2 ChEBI
Jod ChEBI
Molecular iodine ChEBI
Diiodine Kegg
Cadex Kegg
Iode HMDB
Iodine-molecule HMDB
Iodio HMDB
Iodum HMDB
Jood HMDB
Tincture iodine HMDB
Iodine 127 MeSH, HMDB
Iodine-127 MeSH, 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
II
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
Ontology
Physiological effect
Health effect
Disposition
Biological location Route of exposure Source
Process Not Available
Role
Biological role Industrial application
Physical Properties
State Solid
Experimental Molecular 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)
Experimental Chromatographic Properties Not Available
Predicted Molecular 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 Ų ChemAxon
Rotatable Bond Count 0 ChemAxon
Refractivity 26.68 m³·mol⁻¹ ChemAxon
Polarizability 10.18 ų 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]+ 152.588 32859911
AllCCS [M-H]- 337.145 32859911
DeepCCS [M+H]+ 127.14 30932474
DeepCCS [M-H]- 125.245 30932474
DeepCCS [M-2H]- 161.056 30932474
DeepCCS [M+Na]+ 135.567 30932474
AllCCS [M+H]+ 152.6 32859911
AllCCS [M+H-H2O]+ 148.9 32859911
AllCCS [M+NH4]+ 156.0 32859911
AllCCS [M+Na]+ 157.0 32859911
AllCCS [M-H]- 337.1 32859911
AllCCS [M+Na-2H]- 346.9 32859911
AllCCS [M+HCOO]- 357.6 32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite SMILES Kovats RI Value Column Type Reference
Iodine II 1303.7 Standard polar 33892256
Iodine II 867.0 Standard non polar 33892256
Iodine II 896.6 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 - Iodine GC-MS (Non-derivatized) - 70eV, Positive splash10-0udi-0090000000-0b4eb980a6d80c2892dd 2017-09-01 Wishart Lab View Spectrum
Predicted GC-MS Predicted GC-MS Spectrum - Iodine 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 - Iodine 10V, Positive-QTOF splash10-0udi-0090000000-776e7d808857b52aa594 2015-09-15 Wishart Lab View Spectrum
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Iodine 20V, Positive-QTOF splash10-0udi-0090000000-776e7d808857b52aa594 2015-09-15 Wishart Lab View Spectrum
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Iodine 40V, Positive-QTOF splash10-0udi-0090000000-776e7d808857b52aa594 2015-09-15 Wishart Lab View Spectrum
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Iodine 10V, Negative-QTOF splash10-0udi-0090000000-9f41876d0a547fca8258 2015-09-15 Wishart Lab View Spectrum
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Iodine 20V, Negative-QTOF splash10-0udi-0090000000-9f41876d0a547fca8258 2015-09-15 Wishart Lab View Spectrum
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Iodine 40V, Negative-QTOF splash10-0udi-0090000000-9f41876d0a547fca8258 2015-09-15 Wishart Lab View Spectrum
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Iodine 10V, Positive-QTOF splash10-0udi-0090000000-d80218a1199b8de0e843 2021-09-22 Wishart Lab View Spectrum
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Iodine 20V, Positive-QTOF splash10-0udi-0090000000-d80218a1199b8de0e843 2021-09-22 Wishart Lab View Spectrum
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - Iodine 40V, Positive-QTOF splash10-0udi-0090000000-d80218a1199b8de0e843 2021-09-22 Wishart Lab View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue Locations Not Available
Pathways
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 details
Urine Detected and Quantified 0.300 +/- 0.172 umol/mmol creatinine Adult (>18 years old) Both Normal details
Urine Detected and Quantified 0.0213 umol/mmol creatinine Adult (>18 years old) Female Normal details
Urine Detected and Quantified 0.0239 umol/mmol creatinine Adult (>18 years old) Female Normal details
Urine Detected and Quantified 0.0257 umol/mmol creatinine Adult (>18 years old) Female Normal details
Urine Detected and Quantified 0.0302 umol/mmol creatinine Adult (>18 years old) Female Normal details
Urine Detected and Quantified 0.031 umol/mmol creatinine Adult (>18 years old) Female Normal details
Urine Detected and Quantified 0.0465 umol/mmol creatinine Adult (>18 years old) Female Normal details
Urine Detected and Quantified 0.308 +/- 0.182 umol/mmol creatinine Adult (>18 years old) Female Normal details
Urine Detected and Quantified 0.291 +/- 0.156 umol/mmol creatinine Adult (>18 years old) Male Normal 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 details
Urine Detected and Quantified 0.057 umol/mmol creatinine Adult (>18 years old) Female Pregnancy 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 IDs None
DrugBank ID DB05382
Phenol Explorer Compound ID Not Available
FooDB ID FDB003635
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID C01382
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Iodine
METLIN ID Not Available
PubChem Compound 807
PDB ID Not Available
ChEBI ID 17606
Food Biomarker Ontology Not Available
VMH ID IODINE
MarkerDB ID MDB00000214
Good Scents ID Not Available
References
Synthesis Reference Not 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 + Water details
I(-) + Iodotyrosine → Iodine + L-Tyrosine details
I(-) + 3,5-Diiodo-L-tyrosine → Iodotyrosine + Iodine details