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Showing metabocard for Iodine (HMDB0000675)

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enzymes (1) Show 1 protein
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
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
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

$$$$
Download

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
Not AvailableNot Available
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

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+152.58832859911
AllCCS[M-H]-337.14532859911
DeepCCS[M+H]+127.1430932474
DeepCCS[M-H]-125.24530932474
DeepCCS[M-2H]-161.05630932474
DeepCCS[M+Na]+135.56730932474
AllCCS[M+H]+152.632859911
AllCCS[M+H-H2O]+148.932859911
AllCCS[M+NH4]+156.032859911
AllCCS[M+Na]+157.032859911
AllCCS[M-H]-337.132859911
AllCCS[M+Na-2H]-346.932859911
AllCCS[M+HCOO]-357.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.9382 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid264.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid869.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid405.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid184.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid332.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid191.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid299.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid372.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)529.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid628.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid165.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid724.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid273.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid350.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate648.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA360.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water273.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IodineII1303.7Standard polar33892256
IodineII867.0Standard non polar33892256
IodineII896.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Iodine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-0b4eb980a6d80c2892dd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine 10V, Positive-QTOFsplash10-0udi-0090000000-776e7d808857b52aa5942015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine 20V, Positive-QTOFsplash10-0udi-0090000000-776e7d808857b52aa5942015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine 40V, Positive-QTOFsplash10-0udi-0090000000-776e7d808857b52aa5942015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine 10V, Negative-QTOFsplash10-0udi-0090000000-9f41876d0a547fca82582015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine 20V, Negative-QTOFsplash10-0udi-0090000000-9f41876d0a547fca82582015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine 40V, Negative-QTOFsplash10-0udi-0090000000-9f41876d0a547fca82582015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine 10V, Positive-QTOFsplash10-0udi-0090000000-d80218a1199b8de0e8432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine 20V, Positive-QTOFsplash10-0udi-0090000000-d80218a1199b8de0e8432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine 40V, Positive-QTOFsplash10-0udi-0090000000-d80218a1199b8de0e8432021-09-22Wishart LabView 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
Good Scents IDNot Available
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