Showing metabocard for Molybdate (MMDBc0030321)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:03:24 UTC
Update Date2022-08-31 17:43:41 UTC
Metabolite IDMMDBc0030321
Metabolite Identification
Common NameMolybdate
DescriptionMolybdate is a compound containing an oxoanion with molybdenum in its highest oxidation state of 6. Molybdenum can form a very large range of such oxoanions which can be discrete structures or polymeric extended structures, although the latter are only found in the solid state.The larger oxoanions are members of group of compounds termed polyoxometalates, and because they contain only one type of metal atom are often called isopolymetalates. The discrete molybdenum oxoanions range in size from the simplest MoO42_, found in potassium molybdate up to extremely large structures found in isopoly-molybdenum blues that contain for example 154 Mo atoms. The behaviour of molybdenum is different from the other elements in group 6. Molybdate is involved in the molybdenum cofactor biosynthesis pathway. Molybdate reacts with molybdopterin-AMP to produce molybdenum cofactor, AMP, and H2O.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecd801b298>


  Mrv1572004271600072D          

  5  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Mo  0  2  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
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3D MOL for #<Metabolite:0x00007fecd801b298>

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3D SDF for #<Metabolite:0x00007fecd801b298>

  Mrv1572004271600072D          

  5  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Mo  0  2  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
MMDBc0030321

> <DATABASE_NAME>
MIME

> <SMILES>
O.O.[OH-].[OH-].[Mo++]

> <INCHI_IDENTIFIER>
InChI=1S/Mo.4H2O/h;4*1H2/q+2;;;;/p-2

> <INCHI_KEY>
SHTXPGOZOVLFDJ-UHFFFAOYSA-L

> <FORMULA>
H6MoO4

> <MOLECULAR_WEIGHT>
165.99

> <EXACT_MASS>
167.932014

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
molybdenum(2+) ion dihydrate dihydroxide

> <JCHEM_LOGP>
0.0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.55

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
molybdenum(2+) ion dihydrate dihydroxide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecd801b298>
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PDB for #<Metabolite:0x00007fecd801b298>
HEADER    PROTEIN                                 27-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-16         0                                  
HETATM    1 Mo   UNK     0       0.770   0.000   0.000  0.00  0.00          Mo+2
HETATM    2  O   UNK     0      -0.770   0.000   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       5.170   0.000   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.400  -3.080   0.000  0.00  0.00           O+0
MASTER        0    0    0    0    0    0    0    0    5    0    0    0
END

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3D PDB for #<Metabolite:0x00007fecd801b298>
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SMILES for #<Metabolite:0x00007fecd801b298>
O.O.[OH-].[OH-].[Mo++]
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INCHI for #<Metabolite:0x00007fecd801b298>
InChI=1S/Mo.4H2O/h;4*1H2/q+2;;;;/p-2
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SynonymsNot Available
Molecular FormulaH6MoO4
Average Mass165.99
Monoisotopic Mass167.932014
IUPAC Namemolybdenum(2+) ion dihydrate dihydroxide
Traditional Namemolybdenum(2+) ion dihydrate dihydroxide
CAS Registry Number14259-85-9
SMILES
O.O.[OH-].[OH-].[Mo++]
InChI Identifier
InChI=1S/Mo.4H2O/h;4*1H2/q+2;;;;/p-2
InChI KeySHTXPGOZOVLFDJ-UHFFFAOYSA-L