Showing metabocard for Selenite (MMDBc0000258)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:47:49 UTC
Update Date2022-08-31 00:16:17 UTC
Metabolite IDMMDBc0000258
Metabolite Identification
Common NameSelenite
DescriptionThe selenite anion is a selenium oxoanion with the chemical formula SeO32−. A selenite (compound) is a compound that contains this ion. In slightly acid conditions, the hydrogenselenite ion, HSeO3−, is formed; in more acidic conditions selenous acid, H2SeO3, exists. Most selenite salts can be formed by heating the relevant metal oxide with selenium dioxide, e.g.:Na2O + SeO2 → Na2SeO3. Selenite is an inorganic form of selenium which may also be useful in cancer chemotherapy.(Wikipedia ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12415e5fd8>


  Mrv1652305171806002D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Se  0  0  0  0  0  4  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12415e5fd8>

HMDB0011119
     RDKit          3D
Selenite
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.4126    1.9555   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.6707    0.4572 Se  0  0  0  0  0  4  0  0  0  0  0  0
   -1.4071   -0.5942    0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.0036    0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.1908   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.8449   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
M  END
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3D SDF for #<Metabolite:0x00007f12415e5fd8>


  Mrv1652305171806002D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Se  0  0  0  0  0  4  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000258

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)

> <INCHI_KEY>
MCAHWIHFGHIESP-UHFFFAOYSA-N

> <FORMULA>
H2O3Se

> <MOLECULAR_WEIGHT>
128.97

> <EXACT_MASS>
129.916915758

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
5.839589010021143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
selenous acid

> <JCHEM_LOGP>
-1.2765

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.80102999566398

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1989700043360187

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.686999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
selenious acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f12415e5fd8>

HMDB0011119
     RDKit          3D
Selenite
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.4126    1.9555   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.6707    0.4572 Se  0  0  0  0  0  4  0  0  0  0  0  0
   -1.4071   -0.5942    0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.0036    0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.1908   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.8449   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
M  END
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PDB for #<Metabolite:0x00007f12415e5fd8>

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       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007f12415e5fd8>

COMPND    HMDB0011119
HETATM    1  O1  UNL     1      -0.413   1.956  -0.498  1.00  0.00           O  
HETATM    2 SE1  UNL     1      -0.106   0.671   0.457  1.00  0.00          SE  
HETATM    3  O2  UNL     1      -1.407  -0.594   0.407  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.571   0.004   0.267  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.217  -1.191  -0.372  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.572  -0.845  -0.261  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    5
CONECT    4    6
END
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SMILES for #<Metabolite:0x00007f12415e5fd8>

O[Se](O)=O
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INCHI for #<Metabolite:0x00007f12415e5fd8>

InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)
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Synonyms
ValueSource
[seo(OH)2]ChEBI
Selenige saeureChEBI
Selenious acidChEBI
SeleniteMeSH
Acid, seleniousMeSH, HMDB
Acid, selenousMeSH, HMDB
Selenous acidMeSH
Molecular FormulaH2O3Se
Average Mass128.97
Monoisotopic Mass129.916915758
IUPAC Nameselenous acid
Traditional Nameselenious acid
CAS Registry Number14124-67-5
SMILES
O[Se](O)=O
InChI Identifier
InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)
InChI KeyMCAHWIHFGHIESP-UHFFFAOYSA-N