Showing metabocard for Iodine (MMDBc0031987)

Plant
Animal
Pharmaceutical
Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-18 01:57:38 UTC
Update Date2025-11-05 17:13:01 UTC
Metabolite IDMMDBc0031987
Metabolite Identification
Common NameIodine
DescriptionIodine is a halogen, a member of the chemical group that includes fluorine, chlorine, bromine, and astatine. Its chemical structure features a diatomic molecule (I2) in its elemental form, while in various compounds, it can exhibit different oxidation states, notably -1 in iodides and +5 in iodates. In biological systems, iodine is primarily known for its role in the synthesis of thyroid hormones, which are critical for regulating metabolism. Additionally, iodine is involved in various biochemical pathways, including its association with micronutrient biomarkers linked to infertility phenotypes, as highlighted in a genome-wide association study (PMID:41169787 ). Recent advancements in materials science have also explored iodine's utility, such as its incorporation in the synthesis of lead sulfide quantum dots for enhanced electronic applications (PMID:41169660 ) and its role in improving the stability of perovskite solar cells through efficient iodine adsorbents (PMID:41168959 ). Furthermore, iodine's unique properties allow for innovative therapeutic applications, such as iodine-125 brachytherapy in treating low-grade myxofibrosarcoma, demonstrating its versatility in both medical and technological fields (PMID:41170459 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fc93ac8b4e0>


  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 #<Metabolite:0x00007fc93ac8b4e0>

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 #<Metabolite:0x00007fc93ac8b4e0>


  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>
MMDBc0031987

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fc93ac8b4e0>

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 #<Metabolite:0x00007fc93ac8b4e0>

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 #<Metabolite:0x00007fc93ac8b4e0>

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 #<Metabolite:0x00007fc93ac8b4e0>

II
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INCHI for #<Metabolite:0x00007fc93ac8b4e0>

InChI=1S/I2/c1-2
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Synonyms
ValueSource
I2ChEBI
JodChEBI
Molecular iodineChEBI
DiiodineKegg
CadexKegg
IodeHMDB
Iodine-moleculeHMDB
IodioHMDB
IodumHMDB
JoodHMDB
Tincture iodineHMDB
Iodine 127MeSH, HMDB
Iodine-127MeSH, HMDB
IodineChEBI
Molecular FormulaI2
Average Mass253.8089
Monoisotopic Mass253.80893684
IUPAC Namediiodine
Traditional Nameiodine
CAS Registry NumberNot Available
SMILES
II
InChI Identifier
InChI=1S/I2/c1-2
InChI KeyPNDPGZBMCMUPRI-UHFFFAOYSA-N