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Showing metabocard for I(-) (HMDB0059634)

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enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-10-30 10:32:48 UTC
Update Date2022-03-07 03:17:34 UTC
HMDB IDHMDB0059634
Secondary Accession Numbers
  • HMDB59634
Metabolite Identification
Common NameI(-)
DescriptionI(-), also known as [HI] or hydriodic acid, belongs to the class of inorganic compounds known as halogen hydrides. These are inorganic compounds in which the heaviest atom bonded to a hydrogen atom is a halogen. I(-) is an extremely strong acidic compound (based on its pKa). I(-) exists in all living organisms, ranging from bacteria to humans. A diatomic molecule containing covalently bonded hydrogen and iodine atoms.
Structure
Data?1563865958
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059634 (I(-))


  Mrv0541 10301209512D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0059634 (I(-))

HMDB0059634
     RDKit          3D
I(-)
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.8633    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    0.0000    0.0000 H   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 HMDB0059634 (I(-))


  Mrv0541 10301209512D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059634

> <DATABASE_NAME>
hmdb

> <SMILES>
I

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

> <INCHI_KEY>
XMBWDFGMSWQBCA-UHFFFAOYSA-N

> <FORMULA>
HI

> <MOLECULAR_WEIGHT>
127.9124

> <EXACT_MASS>
127.912293452

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
5.527461071279427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen 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

> <JCHEM_REFRACTIVITY>
14.7462

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen iodide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059634 (I(-))

HMDB0059634
     RDKit          3D
I(-)
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.8633    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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PDB for HMDB0059634 (I(-))

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         0                                  
HETATM    1  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0059634 (I(-))

COMPND    HMDB0059634
HETATM    1  I1  UNL     1       0.863   0.000   0.000  1.00  0.00           I  
HETATM    2  H1  UNL     1      -0.863   0.000   0.000  1.00  0.00           H  
CONECT    1    2
END
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SMILES for HMDB0059634 (I(-))

I
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INCHI for HMDB0059634 (I(-))

InChI=1S/HI/h1H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[HI]ChEBI
HIChEBI
Hydriodic acidChEBI
HydrogeniodidChEBI
Hydroiodic acidChEBI
Iodure d'hydrogeneChEBI
IodwasserstoffChEBI
JodwasserstoffChEBI
WasserstoffiodidChEBI
Hydrogen iodideKegg
HydriodateGenerator
HydroiodateGenerator
Chemical FormulaHI
Average Molecular Weight127.9124
Monoisotopic Molecular Weight127.912293452
IUPAC Namehydrogen iodide
Traditional Namehydrogen iodide
CAS Registry NumberNot Available
SMILES
I
InChI Identifier
InChI=1S/HI/h1H
InChI KeyXMBWDFGMSWQBCA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as halogen hydrides. These are inorganic compounds in which the heaviest atom bonded to a hydrogen atom is a halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHalogen organides
Sub ClassHalogen hydrides
Direct ParentHalogen hydrides
Alternative Parents
Substituents
  • Halogen hydride
  • Inorganic hydride
Molecular FrameworkNot Available
External Descriptors
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
logP1.02ChemAxon
pKa (Strongest Acidic)-9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.75 m³·mol⁻¹ChemAxon
Polarizability5.53 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]+148.732859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+152.532859911
AllCCS[M+Na]+153.632859911
AllCCS[M-H]-375.832859911
AllCCS[M+Na-2H]-387.932859911
AllCCS[M+HCOO]-401.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.1725 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1059.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid465.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid204.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid379.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid232.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid355.2 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 Acid448.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)680.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid731.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid228.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid844.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid317.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid396.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate733.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA404.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water316.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
I(-)I931.6Standard polar33892256
I(-)I395.5Standard non polar33892256
I(-)I269.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - I(-) GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0900000000-18a0acb06729633fba192017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - I(-) 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 - I(-) 10V, Positive-QTOFsplash10-004i-0900000000-f0249ef9ae57c84380cb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 20V, Positive-QTOFsplash10-004i-0900000000-f0249ef9ae57c84380cb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 40V, Positive-QTOFsplash10-004i-0900000000-f0249ef9ae57c84380cb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 10V, Negative-QTOFsplash10-004i-0900000000-c7ba9a89ddfa0dea3bad2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 20V, Negative-QTOFsplash10-004i-0900000000-c7ba9a89ddfa0dea3bad2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 40V, Negative-QTOFsplash10-004i-0900000000-c7ba9a89ddfa0dea3bad2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 10V, Negative-QTOFsplash10-004i-0900000000-0dba40d354fa6a5575e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 20V, Negative-QTOFsplash10-004i-0900000000-0dba40d354fa6a5575e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 40V, Negative-QTOFsplash10-004i-0900000000-0dba40d354fa6a5575e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 10V, Positive-QTOFsplash10-004i-0900000000-d283509c8d620fb492d52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 20V, Positive-QTOFsplash10-004i-0900000000-d283509c8d620fb492d52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - I(-) 40V, Positive-QTOFsplash10-004i-0900000000-d283509c8d620fb492d52021-09-22Wishart LabView Spectrum
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05590
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24841
PDB IDNot Available
ChEBI ID43451
Food Biomarker OntologyNot Available
VMH IDM02146
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

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
[Thyroglobulin]-L-tyrosine + I(-) + Hydrogen peroxide → [thyroglobulin]-3-iodo-L-tyrosine + Waterdetails
[Thyroglobulin]-3-iodo-L-tyrosine + I(-) + Hydrogen peroxide → [thyroglobulin]-3,5-diiodo-L-tyrosine + Waterdetails
I(-) + Iodotyrosine → Iodine + L-Tyrosinedetails
I(-) + 3,5-Diiodo-L-tyrosine → Iodotyrosine + Iodinedetails
Enzyme Details
2. Type I iodothyronine deiodinase
General function:
Involved in thyroxine 5'-deiodinase activity
Specific function:
Responsible for the deiodination of T4 (3,5,3',5'-tetraiodothyronine) into T3 (3,5,3'-triiodothyronine) and of T3 into T2 (3,3'-diiodothyronine). Plays a role in providing a source of plasma T3 by deiodination of T4 in peripheral tissues such as liver and kidney.
Gene Name:
DIO1
Uniprot ID:
P49895
Molecular weight:
28924.21
Reactions
Liothyronine + I(-) + A + Hydrogen Ion → Thyroxine + AH(2)details
Enzyme Details
3. Type II iodothyronine deiodinase
General function:
Involved in thyroxine 5'-deiodinase activity
Specific function:
Responsible for the deiodination of T4 (3,5,3',5'-tetraiodothyronine) into T3 (3,5,3'-triiodothyronine). Essential for providing the brain with appropriate levels of T3 during the critical period of development.
Gene Name:
DIO2
Uniprot ID:
Q92813
Molecular weight:
30551.48
Reactions
Liothyronine + I(-) + A + Hydrogen Ion → Thyroxine + AH(2)details
Enzyme Details
4. Iodotyrosine dehalogenase 1
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidative NADPH-dependent deiodination of monoiodotyrosine (L-MIT) or diiodotyrosine (L-DIT). Acts during the hydrolysis of thyroglobulin to liberate iodide, which can then reenter the hormone-producing pathways. Acts more efficiently on monoiodotyrosine than on diiodotyrosine.
Gene Name:
IYD
Uniprot ID:
Q6PHW0
Molecular weight:
33781.22
Reactions
L-Tyrosine + NADP + I(-) → 3,5-Diiodo-L-tyrosine + NADPHdetails
Enzyme Details
5. Type III iodothyronine deiodinase
General function:
Involved in thyroxine 5'-deiodinase activity
Specific function:
Responsible for the deiodination of T4 (3,5,3',5'-tetraiodothyronine) into RT3 (3,3',5'-triiodothyronine) and of T3 (3,5,3'-triiodothyronine) into T2 (3,3'-diiodothyronine). RT3 and T2 are inactive metabolites. May play a role in preventing premature exposure of developing fetal tissues to adult levels of thyroid hormones. Can regulate circulating fetal thyroid hormone concentrations throughout gestation. Essential role for regulation of thyroid hormone inactivation during embryological development.
Gene Name:
DIO3
Uniprot ID:
P55073
Molecular weight:
33947.175
Reactions
Liothyronine + I(-) + A + Hydrogen Ion → Thyroxine + AH(2)details