Showing metabocard for Iodide (MMDBc0000262)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:47:58 UTC
Update Date2024-09-27 19:22:38 UTC
Metabolite IDMMDBc0000262
Metabolite Identification
Common NameIodide
DescriptionIodide can function as an antioxidant as it is a reducing species that can detoxify reactive oxygen species such as hydrogen peroxide. Over three billion years ago, blue-green algae were the most primitive oxygenic photosynthetic organisms and are the ancestors of multicellular eukaryotic algae (1). Algae that contain the highest amount of iodine (1-3 % of dry weight) and peroxidase enzymes, were the first living cells to produce poisonous oxygen in the atmosphere. Therefore algal cells required a protective antioxidant action of their molecular components, in which iodides, through peroxidase enzymes, seem to have had this specific role. In fact, iodides are greatly present and available in the sea, where algal phytoplankton, the basis of marine food-chain, acts as a biological accumulator of iodides, selenium, (and n-3 fatty acids) :; Antioxidant biochemical mechanism of iodides, probably one of the most ancient mechanisms of defense from poisonous reactive oxygen species:; An iodide ion is an iodine atom with a -1 charge. Compounds with iodine in formal oxidation state -1 are called iodides. This can include ionic compounds such as caesium iodide or covalent compounds such as phosphorus triiodide. This is the same naming scheme as is seen with chlorides and bromides. The chemical test for an iodide compound is to acidify the aqueous compound by adding some drops of acid, to dispel any carbonate ions present, then adding lead(II) nitrate, yielding a bright yellow precipitate of lead iodide. Most ionic iodides are soluble, with the exception of yellow silver iodide and yellow lead iodide. Aqueous solutions of iodide dissolve iodine better than pure water due to the formation of complex ions:.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f4705355ea0>


  Mrv1652309042000352D          

  1  0  0  0  0  0            999 V2000
   19.5814  -17.2259    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for #<Metabolite:0x00007f4705355ea0>

HMDB0012238
     RDKit          3D
Iodide
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 I   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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3D SDF for #<Metabolite:0x00007f4705355ea0>


  Mrv1652309042000352D          

  1  0  0  0  0  0            999 V2000
   19.5814  -17.2259    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
MMDBc0000262

> <DATABASE_NAME>
MIME

> <SMILES>
[I-]

> <INCHI_IDENTIFIER>
InChI=1S/HI/h1H/p-1

> <INCHI_KEY>
XMBWDFGMSWQBCA-UHFFFAOYSA-M

> <FORMULA>
I

> <MOLECULAR_WEIGHT>
126.9045

> <EXACT_MASS>
126.90446842

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.07487188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iodide

> <JCHEM_LOGP>
1.02055578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.999999999999996

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
13.9462

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iodide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f4705355ea0>

HMDB0012238
     RDKit          3D
Iodide
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 I   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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PDB for #<Metabolite:0x00007f4705355ea0>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  I   UNK     0      36.552 -32.155   0.000  0.00  0.00           I-1
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007f4705355ea0>

COMPND    HMDB0012238
HETATM    1  I1  UNL     1       0.000   0.000   0.000  1.00  0.00           I1-
END
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SMILES for #<Metabolite:0x00007f4705355ea0>

[I-]
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INCHI for #<Metabolite:0x00007f4705355ea0>

InChI=1S/HI/h1H/p-1
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Synonyms
ValueSource
I(-)ChEBI
IODIDE ionChEBI
Iodine anionChEBI
Iodide anionHMDB
Iodide saltHMDB
Iodide(1-)HMDB
IodinaneHMDB
Iodine ionHMDB
Lambda(3)-iodaneHMDB
TrihydridoiodineHMDB
IodolipolMeSH
Oils, iodizedMeSH
Oil, iodizedMeSH
Iodized oilMeSH
Iodized oilsMeSH
Molecular FormulaI
Average Mass126.9045
Monoisotopic Mass126.90446842
IUPAC Nameiodide
Traditional Nameiodide
CAS Registry Number20461-54-5
SMILES
[I-]
InChI Identifier
InChI=1S/HI/h1H/p-1
InChI KeyXMBWDFGMSWQBCA-UHFFFAOYSA-M