Showing metabocard for Methylselenic acid (MMDBc0047875)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:47:04 UTC
Update Date2022-09-01 02:00:30 UTC
Metabolite IDMMDBc0047875
Metabolite Identification
Common NameMethylselenic acid
DescriptionMethylselenic acid, also known as methylseleninate, belongs to the class of organic compounds known as seleninic acids and derivatives. Seleninic acids and derivatives are compounds containing a seleninic acid moiety, with the general structure RSe(=O)OH. Methylselenic acid is a moderately acidic compound (based on its pKa).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be22dd4f0>


  Mrv0541 05161318242D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560be22dd4f0>

HMDB0060489
     RDKit          3D
Methylselenic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.1873   -0.2102   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.6636   -0.4684 Se  0  0  0  0  0  4  0  0  0  0  0  0
    0.7739    1.9353    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244   -0.5949   -0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -0.7593   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -0.9034    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    0.5252    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -0.6563   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560be22dd4f0>


  Mrv0541 05161318242D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047875

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)

> <INCHI_KEY>
UEQANLFPOFICBH-UHFFFAOYSA-N

> <FORMULA>
CH4O2Se

> <MOLECULAR_WEIGHT>
127.0

> <EXACT_MASS>
127.9376512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.896405299481537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methaneseleninic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.0135999999999998

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
23.0681

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methaneseleninic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x0000560be22dd4f0>

HMDB0060489
     RDKit          3D
Methylselenic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.1873   -0.2102   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.6636   -0.4684 Se  0  0  0  0  0  4  0  0  0  0  0  0
    0.7739    1.9353    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244   -0.5949   -0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -0.7593   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -0.9034    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    0.5252    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -0.6563   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
M  END
Download

PDB for #<Metabolite:0x0000560be22dd4f0>

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
Download

3D PDB for #<Metabolite:0x0000560be22dd4f0>

COMPND    HMDB0060489
HETATM    1  C1  UNL     1      -1.187  -0.210  -0.109  1.00  0.00           C  
HETATM    2 SE1  UNL     1       0.535   0.664  -0.468  1.00  0.00          SE  
HETATM    3  O1  UNL     1       0.774   1.935   0.527  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.824  -0.595  -0.125  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.434  -0.759  -1.031  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.060  -0.903   0.756  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.947   0.525   0.201  1.00  0.00           H  
HETATM    8  H4  UNL     1       2.495  -0.656  -0.832  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    3    4
CONECT    4    8
END
Download

SMILES for #<Metabolite:0x0000560be22dd4f0>

C[Se](O)=O
Download

INCHI for #<Metabolite:0x0000560be22dd4f0>

InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)
Download
Synonyms
ValueSource
MethylseleninateChEBI
Methylseleninic acidGenerator
MethylselenateGenerator
Methylselenic acidMeSH
Methaneseleninic acidMeSH
Molecular FormulaCH4O2Se
Average Mass127.0
Monoisotopic Mass127.9376512
IUPAC Namemethaneseleninic acid
Traditional Namemethaneseleninic acid
CAS Registry NumberNot Available
SMILES
C[Se](O)=O
InChI Identifier
InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)
InChI KeyUEQANLFPOFICBH-UHFFFAOYSA-N