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Showing metabocard for Iridium (HMDB0303938)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:49:08 UTC
Update Date2021-09-24 05:49:08 UTC
HMDB IDHMDB0303938
Secondary Accession NumbersNone
Metabolite Identification
Common NameIridium
DescriptionIridium, also known as 77ir or iridio, is a member of the class of compounds known as homogeneous transition metal compounds. Homogeneous transition metal compounds are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Iridium can be found in cucumber, which makes iridium a potential biomarker for the consumption of this food product. The most important iridium compounds in use are the salts and acids it forms with chlorine, though iridium also forms a number of organometallic compounds used in industrial catalysis, and in research. Iridium metal is employed when high corrosion resistance at high temperatures is needed, as in high-performance spark plugs, crucibles for recrystallization of semiconductors at high temperatures, and electrodes for the production of chlorine in the chloralkali process. Iridium radioisotopes are used in some radioisotope thermoelectric generators .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303938 (Iridium)


  Mrv0541 03031519452D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0303938 (Iridium)

HMDB0303938
     RDKit          3D
Iridium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ir  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0303938 (Iridium)


  Mrv0541 03031519452D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303938

> <DATABASE_NAME>
hmdb

> <SMILES>
[Ir]

> <INCHI_IDENTIFIER>
InChI=1S/Ir

> <INCHI_KEY>
GKOZUEZYRPOHIO-UHFFFAOYSA-N

> <FORMULA>
Ir

> <MOLECULAR_WEIGHT>
192.217

> <EXACT_MASS>
192.9629216

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iridium

> <JCHEM_LOGP>
0.0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iridium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303938 (Iridium)

HMDB0303938
     RDKit          3D
Iridium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ir  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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PDB for HMDB0303938 (Iridium)

HEADER    PROTEIN                                 03-MAR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-15         0                                  
HETATM    1 Ir   UNK     0       0.000   0.000   0.000  0.00  0.00          Ir+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0303938 (Iridium)

COMPND    HMDB0303938
HETATM    1 IR1  UNL     1       0.000   0.000   0.000  1.00  0.00          IR  
END
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SMILES for HMDB0303938 (Iridium)

[Ir]
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INCHI for HMDB0303938 (Iridium)

InChI=1S/Ir
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View in JSmolView Stereo Labels
Synonyms
ValueSource
77IrChEBI
IrChEBI
IridioChEBI
IridiumChEBI
Chemical FormulaIr
Average Molecular Weight192.217
Monoisotopic Molecular Weight192.9629216
IUPAC Nameiridium
Traditional Nameiridium
CAS Registry NumberNot Available
SMILES
[Ir]
InChI Identifier
InChI=1S/Ir
InChI KeyGKOZUEZYRPOHIO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous transition metal compounds
Sub ClassNot Available
Direct ParentHomogeneous transition metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous transition metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP0ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 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]+158.4332859911
AllCCS[M+H-H2O]+155.14932859911
AllCCS[M+Na]+162.36832859911
AllCCS[M+NH4]+161.48732859911
AllCCS[M-H]-243.50932859911
AllCCS[M+Na-2H]-255.24632859911
AllCCS[M+HCOO]-268.00932859911

Predicted Kovats Retention Indices

Not Available
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 IDFDB030067
KNApSAcK IDNot Available
Chemspider ID22367
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID49666
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available