Showing NP-Card for Molybdate (NP0044436)

  Mrv1652306222023482D          

  5  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Mo  0  0  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   4   2  -1   3  -1
M  END

  Mrv1652306222023482D          

  5  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Mo  0  0  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   4   2  -1   3  -1
M  END
> <DATABASE_ID>
NP0044436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O.[OH-].[OH-].[Mo+4]

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

> <INCHI_KEY>
GDXTWKJNMJAERW-UHFFFAOYSA-L

> <FORMULA>
H6MoO4

> <MOLECULAR_WEIGHT>
165.99

> <EXACT_MASS>
167.930917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
molybdenum(4+) ion dihydrate dihydroxide

> <JCHEM_LOGP>
0.0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <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(4+) ion dihydrate dihydroxide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1 Mo   UNK     0       0.770   0.000   0.000  0.00  0.00          Mo+4
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