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Showing metabocard for Orthoperiodic acid (HMDB0034831)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:45:35 UTC
Update Date2022-03-07 02:54:14 UTC
HMDB IDHMDB0034831
Secondary Accession Numbers
  • HMDB34831
Metabolite Identification
Common NameOrthoperiodic acid
DescriptionOrthoperiodic acid, also known as [io(OH)5] or H5IO6, belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen. Orthoperiodic acid has been detected, but not quantified in, milk and milk products. This could make orthoperiodic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Orthoperiodic acid.
Structure
Data?1563862621
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034831 (Orthoperiodic acid)


  Mrv0541 02241219142D          

  7  6  0  0  0  0            999 V2000
    0.7015    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for HMDB0034831 (Orthoperiodic acid)

HMDB0034831
     RDKit          3D
Orthoperiodic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -3.8277    3.8669   19.2165 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9439    5.5305   18.0789 I   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1406    6.1254   18.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    4.5525   16.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500    6.5058   19.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436    4.9312   17.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    7.2000   16.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    6.1758   17.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    4.5596   15.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    7.2490   19.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    5.6332   17.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    6.8742   16.0306 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
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  CHG  2   1  -1   2   1
M  END
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3D SDF for HMDB0034831 (Orthoperiodic acid)


  Mrv0541 02241219142D          

  7  6  0  0  0  0            999 V2000
    0.7015    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034831

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)

> <INCHI_KEY>
TWLXDPFBEPBAQB-UHFFFAOYSA-N

> <FORMULA>
H5IO6

> <MOLECULAR_WEIGHT>
227.9406

> <EXACT_MASS>
227.913081312

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.130519750011956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrahydroxyiodous acid

> <JCHEM_LOGP>
-0.5775165453333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.897865039829606

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
27.606699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydroxyiodous acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0034831 (Orthoperiodic acid)

HMDB0034831
     RDKit          3D
Orthoperiodic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -3.8277    3.8669   19.2165 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9439    5.5305   18.0789 I   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1406    6.1254   18.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    4.5525   16.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500    6.5058   19.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436    4.9312   17.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    7.2000   16.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    6.1758   17.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    4.5596   15.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    7.2490   19.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    5.6332   17.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    6.8742   16.0306 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
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  CHG  2   1  -1   2   1
M  END
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PDB for HMDB0034831 (Orthoperiodic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.309   0.769   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       0.076   1.540   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.076  -1.540   0.000  0.00  0.00           O+0
HETATM    4  I   UNK     0       0.076   0.000   0.000  0.00  0.00           I+0
HETATM    5  O   UNK     0      -1.309  -0.769   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.309   0.769   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.309  -0.769   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3    5                                             
CONECT    4    6    7                                   
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0034831 (Orthoperiodic acid)

COMPND    HMDB0034831
HETATM    1  O1  UNL     1      -3.828   3.867  19.216  1.00  0.00           O1-
HETATM    2  I1  UNL     1      -3.944   5.530  18.079  1.00  0.00           I1+
HETATM    3  O2  UNL     1      -2.141   6.125  18.765  1.00  0.00           O  
HETATM    4  O3  UNL     1      -3.041   4.553  16.560  1.00  0.00           O  
HETATM    5  O4  UNL     1      -4.850   6.506  19.596  1.00  0.00           O  
HETATM    6  O5  UNL     1      -5.744   4.931  17.387  1.00  0.00           O  
HETATM    7  O6  UNL     1      -4.060   7.200  16.950  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.576   6.176  17.966  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.697   4.560  15.833  1.00  0.00           H  
HETATM   10  H3  UNL     1      -4.247   7.249  19.805  1.00  0.00           H  
HETATM   11  H4  UNL     1      -6.364   5.633  17.671  1.00  0.00           H  
HETATM   12  H5  UNL     1      -4.142   6.874  16.031  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5    6
CONECT    2    7
CONECT    3    8
CONECT    4    9
CONECT    5   10
CONECT    6   11
CONECT    7   12
END
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SMILES for HMDB0034831 (Orthoperiodic acid)

O[I](O)(O)(O)(O)=O
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INCHI for HMDB0034831 (Orthoperiodic acid)

InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[IO(OH)5]ChEBI
H5IO6ChEBI
OrthoperiodateGenerator
Hexaoxoiodic(5-) acidHMDB
Paraperiodic acidHMDB
Pentahydrogen hexaoxoiodate(5-)HMDB
PentahydroxidooxidoiodineHMDB
Pentahydroxy-lambda(7)-iodanoneHMDB
Periodic acidHMDB
Periodic acid (H5io6)HMDB
Periodic acid, crystHMDB
Acids, periodicMeSH
Periodic acid (hio4)MeSH
Acid, paraperiodicMeSH
Acid, periodicMeSH
Periodic acidsMeSH
Chemical FormulaH5IO6
Average Molecular Weight227.9406
Monoisotopic Molecular Weight227.913081312
IUPAC Nametetrahydroxyiodous acid
Traditional Nametetrahydroxyiodous acid
CAS Registry Number10450-60-9
SMILES
O[I](O)(O)(O)(O)=O
InChI Identifier
InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)
InChI KeyTWLXDPFBEPBAQB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHalogen organides
Sub ClassHalogen oxides
Direct ParentHalogen oxides
Alternative Parents
Substituents
  • Halogen oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point130 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.61 m³·mol⁻¹ChemAxon
Polarizability13.13 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
DeepCCS[M+H]+120.27230932474
DeepCCS[M-H]-117.22630932474
DeepCCS[M-2H]-154.13930932474
DeepCCS[M+Na]+128.86530932474
AllCCS[M+H]+134.632859911
AllCCS[M+H-H2O]+131.232859911
AllCCS[M+NH4]+137.732859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-146.532859911
AllCCS[M+Na-2H]-150.332859911
AllCCS[M+HCOO]-154.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.0316 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid429.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid478.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid374.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid63.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid272.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid166.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid283.9 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 Acid270.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)951.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid598.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid611.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid232.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid396.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate821.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA582.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water430.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Orthoperiodic acidO[I](O)(O)(O)(O)=O3743.6Standard polar33892256
Orthoperiodic acidO[I](O)(O)(O)(O)=O1104.5Standard non polar33892256
Orthoperiodic acidO[I](O)(O)(O)(O)=O1310.4Semi 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 IDFDB013395
KNApSAcK IDNot Available
Chemspider ID23622
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPeriodic acid
METLIN IDNot Available
PubChem Compound25289
PDB IDNot Available
ChEBI ID29150
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1273211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .