Showing metabocard for methanetellurite (MMDBc0056080)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:16:01 UTC
Update Date2022-08-12 20:09:34 UTC
Metabolite IDMMDBc0056080
Metabolite Identification
Common Namemethanetellurite
Descriptionmethanetelluronate, also known as methylated tellurite, belongs to the class of organic compounds known as organic oxoanionic compounds. These are organic compounds containing an oxoanion. Based on a literature review very few articles have been published on methanetelluronate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecc192fb98>


  Mrv1652306172222162D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    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
    0.8250    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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  1   2  -1
M  END
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3D MOL for #<Metabolite:0x00007fecc192fb98>

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3D SDF for #<Metabolite:0x00007fecc192fb98>

  Mrv1652306172222162D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    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
    0.8250    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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
MMDBc0056080

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1

> <INCHI_KEY>
DPPANEFZFQYGIG-UHFFFAOYSA-M

> <FORMULA>
CH3O3Te

> <MOLECULAR_WEIGHT>
190.63

> <EXACT_MASS>
192.91499029

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
7.754111607304407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanetelluronate

> <JCHEM_LOGP>
-1.2273

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.000000000000001

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
9.654

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methanetelluronate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecc192fb98>
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PDB for #<Metabolite:0x00007fecc192fb98>
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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.000  -1.540   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  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    5 Te   UNK     0       0.000   0.000   0.000  0.00  0.00          Te+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for #<Metabolite:0x00007fecc192fb98>
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SMILES for #<Metabolite:0x00007fecc192fb98>
C[Te]([O-])(=O)=O
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INCHI for #<Metabolite:0x00007fecc192fb98>
InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1
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Synonyms
ValueSource
MethanetelluriteChEBI
Methylated telluriteChEBI
Methanetelluronic acidGenerator
Molecular FormulaCH3O3Te
Average Mass190.63
Monoisotopic Mass192.91499029
IUPAC Namemethanetelluronate
Traditional Namemethanetelluronate
CAS Registry NumberNot Available
SMILES
C[Te]([O-])(=O)=O
InChI Identifier
InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1
InChI KeyDPPANEFZFQYGIG-UHFFFAOYSA-M