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Showing metabocard for Iodate (HMDB0001061)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2020-02-26 21:22:54 UTC
HMDB IDHMDB0001061
Secondary Accession Numbers
  • HMDB01061
Metabolite Identification
Common NameIodate
DescriptionIodate is an iodate is a salt of iodic acid. Because it is more stable than iodide, most health authorities preferentially recommend iodate as an additive to salt for correcting iodine deficiency. Even in a low exposure, doubts have been raised whether the safety of iodate. In humans and rats, oral bioavailability of iodine from iodate is virtually equivalent to that from iodide. When given intravenously to rats, or when added to whole blood or tissue homogenates in vitro or to foodstuff, iodate is quantitatively reduced to iodide by nonenzymatic reactions, and thus becomes available to the body as iodide. Therefore, except perhaps for the gastrointestinal mucosa, exposure of tissues to iodate might be minimal. At much higher doses given intravenously (i.e., above 10 mg/kg), iodate is highly toxic to the retina. Ocular toxicity in humans has occurred only after exposure to doses of 600 to 1,200 mg per individual. Oral exposures of several animal species to high doses, exceeding the human intake from fortified salt by orders of magnitude, pointed to corrosive effects in the gastrointestinal tract, hemolysis, nephrotoxicity, and hepatic injury. Genotoxicity and carcinogenicity data for iodate are scarce or nonexistent. (PMID: 11396703 ).
Structure
Data?1582752174
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001061 (Iodate)


  Mrv1652305161801082D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 I   0  2  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  CHG  1   1   2
M  END
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3D MOL for HMDB0001061 (Iodate)

HMDB0001061
     RDKit          3D
Iodate
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.6932   -0.6058    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.1185   -0.7371 I   0  0  0  0  0  3  0  0  0  0  0  0
   -1.3821   -1.4102   -0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    1.7979   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -0.2794    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.3534    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.9694    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
M  CHG  1   2   2
M  END
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3D SDF for HMDB0001061 (Iodate)


  Mrv1652305161801082D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 I   0  2  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
HMDB0001061

> <DATABASE_NAME>
hmdb

> <SMILES>
O[I++](O)O

> <INCHI_IDENTIFIER>
InChI=1S/H3IO3/c2-1(3)4/h2-4H/q+2

> <INCHI_KEY>
VNFOOPCKMZASMJ-UHFFFAOYSA-N

> <FORMULA>
H3IO3

> <MOLECULAR_WEIGHT>
177.924

> <EXACT_MASS>
177.91159

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
9.378468167436921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trihydroxyiodanediium

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
21.034599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
trihydroxyiodanediium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001061 (Iodate)

HMDB0001061
     RDKit          3D
Iodate
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.6932   -0.6058    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.1185   -0.7371 I   0  0  0  0  0  3  0  0  0  0  0  0
   -1.3821   -1.4102   -0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    1.7979   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -0.2794    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.3534    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.9694    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
M  CHG  1   2   2
M  END
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PDB for HMDB0001061 (Iodate)

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  I   UNK     0       1.540   0.000   0.000  0.00  0.00           I+2
HETATM    2  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0001061 (Iodate)

COMPND    HMDB0001061
HETATM    1  O1  UNL     1       1.693  -0.606   0.466  1.00  0.00           O  
HETATM    2  I1  UNL     1       0.116  -0.118  -0.737  1.00  0.00           I2+
HETATM    3  O2  UNL     1      -1.382  -1.410  -0.354  1.00  0.00           O  
HETATM    4  O3  UNL     1      -0.388   1.798  -0.417  1.00  0.00           O  
HETATM    5  H1  UNL     1       2.518  -0.279   0.038  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.704  -1.353   0.576  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.853   1.969   0.427  1.00  0.00           H  
CONECT    1    2    5
CONECT    2    3    4
CONECT    3    6
CONECT    4    7
END
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SMILES for HMDB0001061 (Iodate)

O[I++](O)O
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INCHI for HMDB0001061 (Iodate)

InChI=1S/H3IO3/c2-1(3)4/h2-4H/q+2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Iodic acidGenerator
[IO3](-)HMDB
IO3(-)HMDB
Iodate (I2O62-)HMDB
Iodate (io3(1-))HMDB
Iodate anionHMDB
Iodate ionHMDB
Iodate ion (io31-)HMDB
Iodate(1-)HMDB
Iodic acid (hio3) ion(1-)HMDB
Trioxidoiodate(1-)HMDB
Chemical FormulaH3IO3
Average Molecular Weight177.924
Monoisotopic Molecular Weight177.91159
IUPAC Nametrihydroxyiodanediium
Traditional Nametrihydroxyiodanediium
CAS Registry Number15454-31-6
SMILES
O[I++](O)O
InChI Identifier
InChI=1S/H3IO3/c2-1(3)4/h2-4H/q+2
InChI KeyVNFOOPCKMZASMJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal halides
Sub ClassNot Available
Direct ParentOther non-metal halides
Alternative ParentsNot Available
Substituents
  • Other non-metal halide
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Physiological Charge2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.03 m³·mol⁻¹ChemAxon
Polarizability9.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+123.69632859911
AllCCS[M-H]-181.99232859911
DeepCCS[M+H]+120.1330932474
DeepCCS[M-H]-118.28830932474
DeepCCS[M-2H]-153.52230932474
DeepCCS[M+Na]+127.38630932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+119.732859911
AllCCS[M+NH4]+127.432859911
AllCCS[M+Na]+128.532859911
AllCCS[M-H]-182.032859911
AllCCS[M+Na-2H]-188.732859911
AllCCS[M+HCOO]-196.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IodateO[I++](O)O2196.9Standard polar33892256
IodateO[I++](O)O1102.7Standard non polar33892256
IodateO[I++](O)O888.7Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022400
KNApSAcK IDNot Available
Chemspider ID76615
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIodate
METLIN IDNot Available
PubChem Compound84927
PDB IDNot Available
ChEBI ID29226
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceScrabal, A.; Gruber, Josef. Halogenoxy compounds. XII. Kinetics of the formation of iodate from iodine in presence of triiodide ion. Monatshefte fuer Chemie (1917), 37 535-48.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Czepita D: [The possibilities of using the newest experimental results in the progressive myopia treatment]. Klin Oczna. 1999;101(2):145-7. [PubMed:10418242 ]
  2. Burgi H, Schaffner TH, Seiler JP: The toxicology of iodate: a review of the literature. Thyroid. 2001 May;11(5):449-56. [PubMed:11396703 ]
  3. Wu T, Liu GJ, Li P, Clar C: Iodised salt for preventing iodine deficiency disorders. Cochrane Database Syst Rev. 2002;(3):CD003204. [PubMed:12137681 ]
  4. von Gunten U: Ozonation of drinking water: part II. Disinfection and by-product formation in presence of bromide, iodide or chlorine. Water Res. 2003 Apr;37(7):1469-87. [PubMed:12600375 ]
  5. Kalk WJ: Iodine deficiency disorders in South Africa. S Afr Med J. 1998 Mar;88(3 Endocrinology):352-4. [PubMed:12886694 ]
  6. Angermayr L, Clar C: Iodine supplementation for preventing iodine deficiency disorders in children. Cochrane Database Syst Rev. 2004;(2):CD003819. [PubMed:15106221 ]
  7. Genc Y, Humphries JM, Lyons GH, Graham RD: Exploiting genotypic variation in plant nutrient accumulation to alleviate micronutrient deficiency in populations. J Trace Elem Med Biol. 2005;18(4):319-24. [PubMed:16028493 ]
  8. Scrimshaw NS: Fifty-five-year personal experience with human nutrition worldwide. Annu Rev Nutr. 2007;27:1-18. [PubMed:17506667 ]
  9. Ulbricht W: The inactivation of sodium channels in the node of Ranvier and its chemical modification. Ion Channels. 1990;2:123-68. [PubMed:1983285 ]
  10. Khubaveshki S, Lozanov B: [Current problems in the pathogenesis and treatment of endemic goiter]. Vutr Boles. 1990;29(5):7-13. [PubMed:2080616 ]
  11. Burgos FJ, Teruel JL, Mayayo T, Lovaco F, Berenguer A, Orte L, Tallada M, Ortuno J: Diagnosis and management of lymphoceles after renal transplantation. Br J Urol. 1988 Apr;61(4):289-93. [PubMed:3289674 ]
  12. Korte GE, Perlman JI, Pollack A: Regeneration of mammalian retinal pigment epithelium. Int Rev Cytol. 1994;152:223-63. [PubMed:8206705 ]
  13. Cinotti A, Guandalini A, Besutti A, Mannella P: [A volumetric increase in the submandibular glands due to an organic iodate contrast medium. A case report]. Radiol Med. 1993 Jan-Feb;85(1-2):138-40. [PubMed:8480042 ]