Showing metabocard for tungstate (MMDBc0056392)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-25 04:05:03 UTC
Update Date2022-08-12 20:09:42 UTC
Metabolite IDMMDBc0056392
Metabolite Identification
Common Nametungstate
Descriptiontungstate, also known as wolframat or [wo4](2-), belongs to the class of inorganic compounds known as miscellaneous tungstates. These are inorganic compounds in which the largest metallic oxoanion is tungstate, 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 tungstate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb640f90f0>


  Mrv1652306252206052D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb640f90f0>

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3D SDF for #<Metabolite:0x00007fdb640f90f0>

  Mrv1652306252206052D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <DATABASE_ID>
MMDBc0056392

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/4O.W/q;;2*-1;

> <INCHI_KEY>
PBYZMCDFOULPGH-UHFFFAOYSA-N

> <FORMULA>
O4W

> <MOLECULAR_WEIGHT>
247.84

> <EXACT_MASS>
247.931687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
6.036749270307656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dioxotungstenbis(olate)

> <JCHEM_LOGP>
-1.7751999999999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.301029995663981

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3010299956639804

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
5.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tungstate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb640f90f0>
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PDB for #<Metabolite:0x00007fdb640f90f0>
HEADER    PROTEIN                                 25-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-22         0                                  
HETATM    1  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O-1
HETATM    2  W   UNK     0       1.540   0.000   0.000  0.00  0.00           W+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for #<Metabolite:0x00007fdb640f90f0>
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SMILES for #<Metabolite:0x00007fdb640f90f0>
[O-][W]([O-])(=O)=O
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INCHI for #<Metabolite:0x00007fdb640f90f0>
InChI=1S/4O.W/q;;2*-1;
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Synonyms
ValueSource
[WO4](2-)ChEBI
TUNGSTATE(VI)ionChEBI
WolframatChEBI
WolframateChEBI
TUNGSTic acid(VI)ionGenerator
Wolframic acidGenerator
Tungstic acidGenerator
Tungstate, (188)W-labeledMeSH
Tungstate, W-O4(2-)MeSH
Tungstate ionMeSH
Molecular FormulaO4W
Average Mass247.84
Monoisotopic Mass247.931687
IUPAC Namedioxotungstenbis(olate)
Traditional Nametungstate
CAS Registry NumberNot Available
SMILES
[O-][W]([O-])(=O)=O
InChI Identifier
InChI=1S/4O.W/q;;2*-1;
InChI KeyPBYZMCDFOULPGH-UHFFFAOYSA-N