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Showing metabocard for Tellurite (HMDB0012288)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:22:23 UTC
Update Date2020-02-26 21:37:17 UTC
HMDB IDHMDB0012288
Secondary Accession Numbers
  • HMDB12288
Metabolite Identification
Common NameTellurite
DescriptionTellurite is a rare oxide mineral composed of tellurium dioxide (TeO2). It occurs as prismatic to acicular transparent yellow to white orthorhombic crystals. It occurs in the oxidation zone of mineral deposits containing tellurium minerals(Wikipedia ). The tellurite ion is TeO32−. A tellurite (compound) is a compound that contains this ion.In slightly acid conditions, we have hydrogen tellurite ion, HTeO3−; with more acidic conditions we have tellurous acid, H2TeO3. Most tellurite compounds can be formed by heating the relevant oxide with tellurium dioxide, e.g., Na2O + TeO2 -> Na2TeO3. Potassium tellurite (K2TeO3) is used together with agar as part of a selective medium for growth of some bacteria (Clauberg medium).
Structure
Data?1582753037
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012288 (Tellurite)


  Mrv0541 02241203552D          

  3  2  0  0  0  0            999 V2000
   14.8831  -12.7030    0.0000 Te  0  0  0  0  0  0  0  0  0  0  0  0
   14.0581  -12.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7081  -12.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
M  END
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3D MOL for HMDB0012288 (Tellurite)

HMDB0012288
     RDKit          3D
Tellurite
  3  2  0  0  0  0  0  0  0  0999 V2000
    1.5826   -0.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.5996   -0.0000 Te  0  0  0  0  0  4  0  0  0  0  0  0
   -1.5775   -0.3013   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
M  END
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3D SDF for HMDB0012288 (Tellurite)


  Mrv0541 02241203552D          

  3  2  0  0  0  0            999 V2000
   14.8831  -12.7030    0.0000 Te  0  0  0  0  0  0  0  0  0  0  0  0
   14.0581  -12.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7081  -12.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012288

> <DATABASE_NAME>
hmdb

> <SMILES>
O=[Te]=O

> <INCHI_IDENTIFIER>
InChI=1S/O2Te/c1-3-2

> <INCHI_KEY>
LAJZODKXOMJMPK-UHFFFAOYSA-N

> <FORMULA>
O2Te

> <MOLECULAR_WEIGHT>
159.6

> <EXACT_MASS>
161.896051997

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.424453520723221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(oxo-λ⁴-tellanyl)one

> <JCHEM_LOGP>
-0.7028

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.02462779027774

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
2.8858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tellurium dioxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0012288 (Tellurite)

HMDB0012288
     RDKit          3D
Tellurite
  3  2  0  0  0  0  0  0  0  0999 V2000
    1.5826   -0.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.5996   -0.0000 Te  0  0  0  0  0  4  0  0  0  0  0  0
   -1.5775   -0.3013   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
M  END
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PDB for HMDB0012288 (Tellurite)

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 Te   UNK     0      27.782 -23.712   0.000  0.00  0.00          Te+0
HETATM    2  O   UNK     0      26.242 -23.712   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.322 -23.712   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0012288 (Tellurite)

COMPND    HMDB0012288
HETATM    1  O1  UNL     1       1.583  -0.298   0.000  1.00  0.00           O  
HETATM    2 TE1  UNL     1      -0.005   0.600  -0.000  1.00  0.00          TE  
HETATM    3  O2  UNL     1      -1.577  -0.301  -0.000  1.00  0.00           O  
CONECT    1    2    2
CONECT    2    3    3
END
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SMILES for HMDB0012288 (Tellurite)

O=[Te]=O
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INCHI for HMDB0012288 (Tellurite)

InChI=1S/O2Te/c1-3-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Tellurite (teo2)HMDB
Tellurium dioxideHMDB
Tellurium oxideHMDB
Tellurium oxide (teo2)HMDB
Tellurium(IV) oxideHMDB
TeO2HMDB
Chemical FormulaO2Te
Average Molecular Weight159.6
Monoisotopic Molecular Weight161.896051997
IUPAC Name(oxo-λ⁴-tellanyl)one
Traditional Nametellurium dioxide
CAS Registry Number14832-87-2
SMILES
O=[Te]=O
InChI Identifier
InChI=1S/O2Te/c1-3-2
InChI KeyLAJZODKXOMJMPK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as metalloid 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 metalloid.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMetalloid organides
Sub ClassMetalloid oxides
Direct ParentMetalloid oxides
Alternative Parents
Substituents
  • Metalloid oxide
  • Inorganic oxide
  • Inorganic salt
  • Inorganic metalloid salt
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
logP-0.7ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity2.89 m³·mol⁻¹ChemAxon
Polarizability4.42 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]+145.032859911
AllCCS[M+H-H2O]+140.932859911
AllCCS[M+NH4]+148.932859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-216.632859911
AllCCS[M+Na-2H]-224.932859911
AllCCS[M+HCOO]-234.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TelluriteO=[Te]=O646.3Standard polar33892256
TelluriteO=[Te]=O210.5Standard non polar33892256
TelluriteO=[Te]=O401.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tellurite 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 - Tellurite 10V, Positive-QTOFsplash10-03di-0900000000-78f86d18abff86faa65e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tellurite 20V, Positive-QTOFsplash10-03di-0900000000-78f86d18abff86faa65e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tellurite 40V, Positive-QTOFsplash10-03di-0900000000-78f86d18abff86faa65e2021-09-22Wishart 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 IDFDB028917
KNApSAcK IDNot Available
Chemspider ID56390
KEGG Compound IDNot Available
BioCyc IDCPD-4544
BiGG IDNot Available
Wikipedia LinkTellurite
METLIN IDNot Available
PubChem Compound62638
PDB IDNot Available
ChEBI ID30477
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