Showing metabocard for tellurite (MMDBc0056326)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:22:51 UTC
Update Date2022-08-12 20:09:40 UTC
Metabolite IDMMDBc0056326
Metabolite Identification
Common Nametellurite
Descriptiontellurite, also known as teo3(2-) or tellurous acid, belongs to the class of inorganic compounds known as miscellaneous tellurites. These are inorganic compounds in which the largest metallic oxoanion is tellurite, to which either no atom or a non metal atom is bonded. Based on a literature review a significant number of articles have been published on tellurite.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005588d5ebcdd8>


  Mrv1652306172222222D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Te  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
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3D MOL for #<Metabolite:0x00005588d5ebcdd8>

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3D SDF for #<Metabolite:0x00005588d5ebcdd8>

  Mrv1652306172222222D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Te  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <DATABASE_ID>
MMDBc0056326

> <DATABASE_NAME>
MIME

> <SMILES>
[O-][Te]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2

> <INCHI_KEY>
SITVSCPRJNYAGV-UHFFFAOYSA-L

> <FORMULA>
O3Te

> <MOLECULAR_WEIGHT>
175.6

> <EXACT_MASS>
177.89206377

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.425246228384905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tellurite

> <JCHEM_LOGP>
-1.4238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.30102999566398

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6989700043360187

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
4.3287

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tellurite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005588d5ebcdd8>
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PDB for #<Metabolite:0x00005588d5ebcdd8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4 Te   UNK     0       0.000   0.000   0.000  0.00  0.00          Te+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for #<Metabolite:0x00005588d5ebcdd8>
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SMILES for #<Metabolite:0x00005588d5ebcdd8>
[O-][Te]([O-])=O
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INCHI for #<Metabolite:0x00005588d5ebcdd8>
InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2
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Synonyms
ValueSource
[TeO3](2-)ChEBI
Tellurate (teo3(2-))ChEBI
TeO3(2-)ChEBI
Telluric acid (teo3(2-))Generator
Tellurous acidMeSH
Tellurous acid, 129te-labeled CPDMeSH
Tellurite anionMeSH
TellurateMeSH
Tellurous acid, 127te-labeled CPDMeSH
Molecular FormulaO3Te
Average Mass175.6
Monoisotopic Mass177.89206377
IUPAC Nametellurite
Traditional Nametellurite
CAS Registry NumberNot Available
SMILES
[O-][Te]([O-])=O
InChI Identifier
InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2
InChI KeySITVSCPRJNYAGV-UHFFFAOYSA-L