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
MiMeDB 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:0x000055b76dd6cb10>


  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:0x000055b76dd6cb10>

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:0x000055b76dd6cb10>


  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:0x000055b76dd6cb10>

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:0x000055b76dd6cb10>

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:0x000055b76dd6cb10>

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:0x000055b76dd6cb10>

O[Se](O)=O
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INCHI for #<Metabolite:0x000055b76dd6cb10>

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
Chemical FormulaH2O3Se
Average Molecular Weight128.97
Monoisotopic Molecular Weight129.916915758
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