Showing metabocard for Selenate (MMDBc0032875)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:09:05 UTC
Update Date2022-08-31 21:44:48 UTC
Metabolite IDMMDBc0032875
Metabolite Identification
Common NameSelenate
DescriptionA divalent inorganic anion obtained by removal of both protons from selenic acid
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd104012fc0>


  Mrv1652305171806542D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Se  0  0  0  0  0  6  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  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  2  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fd104012fc0>

HMDB0062761
     RDKit          3D
Selenate
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.1277   -1.5297   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.5660    0.0019 Se  0  0  0  0  0  6  0  0  0  0  0  0
    0.3958   -1.4528    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    0.5711   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    0.3166    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.4438    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.2170   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
M  END
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3D SDF for #<Metabolite:0x00007fd104012fc0>


  Mrv1652305171806542D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Se  0  0  0  0  0  6  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  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  2  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032875

> <DATABASE_NAME>
MIME

> <SMILES>
O[Se](O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)

> <INCHI_KEY>
QYHFIVBSNOWOCQ-UHFFFAOYSA-N

> <FORMULA>
H2O4Se

> <MOLECULAR_WEIGHT>
144.97

> <EXACT_MASS>
145.91183038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.64617830742462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
selenic acid

> <JCHEM_LOGP>
-1.6279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8010299956639813

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8010299956639804

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
21.1299

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
selenic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fd104012fc0>

HMDB0062761
     RDKit          3D
Selenate
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.1277   -1.5297   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.5660    0.0019 Se  0  0  0  0  0  6  0  0  0  0  0  0
    0.3958   -1.4528    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    0.5711   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    0.3166    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.4438    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.2170   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
M  END
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PDB for #<Metabolite:0x00007fd104012fc0>

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1 Se   UNK     0       1.540   0.000   0.000  0.00  0.00          Se+0
HETATM    2  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
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    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007fd104012fc0>

COMPND    HMDB0062761
HETATM    1  O1  UNL     1      -0.128  -1.530  -1.326  1.00  0.00           O  
HETATM    2 SE1  UNL     1       0.043  -0.566   0.002  1.00  0.00          SE  
HETATM    3  O2  UNL     1       0.396  -1.453   1.347  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.445   0.571  -0.301  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.518   0.317   0.300  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.204   1.444   0.068  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.441   1.217  -0.090  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4    6
CONECT    5    7
END
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SMILES for #<Metabolite:0x00007fd104012fc0>

O[Se](O)(=O)=O
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INCHI for #<Metabolite:0x00007fd104012fc0>

InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)
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Synonyms
ValueSource
[SeO2(OH)2]ChEBI
H2SEO4ChEBI
Selenic acidKegg
Acid, selenicHMDB
Ammonium selenateHMDB
Potassium selenateHMDB
Selenate, ammoniumHMDB
Selenate, calciumHMDB
Selenate, monosodiumHMDB
Selenic acid, ammonium saltHMDB
Magnesium selenateHMDB
Selenate, potassiumHMDB
Selenate, sodiumHMDB
Calcium selenateHMDB
Selenic acid, potassium saltHMDB
Monosodium selenateHMDB
Selenate, magnesiumHMDB
Selenic acid, monosodium saltHMDB
Selenic acid, calcium saltHMDB
Selenic acid, disodium salt, 75Se-labeledHMDB
Selenic acid, disodium salt, decahydrateHMDB
Sodium selenateHMDB
Selenate, disodiumHMDB
Selenic acid, diammonium saltHMDB
Disodium selenateHMDB
Selenic acid, magnesium saltHMDB
SelenateGenerator
Molecular FormulaH2O4Se
Average Mass144.97
Monoisotopic Mass145.91183038
IUPAC Nameselenic acid
Traditional Nameselenic acid
CAS Registry Number7783-08-6
SMILES
O[Se](O)(=O)=O
InChI Identifier
InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)
InChI KeyQYHFIVBSNOWOCQ-UHFFFAOYSA-N