Showing metabocard for Methylselenic acid (MMDBc0047875)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:47:04 UTC
Update Date2025-01-16 11:00:26 UTC
Metabolite IDMMDBc0047875
Metabolite Identification
Common NameMethylselenic acid
DescriptionThis compound belongs to the family of Seleninic Acids and Derivatives. These are compounds containing a seleninic acid moiety, with the general structure Rse(=O)OH
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9efc490>


  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
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3D MOL for #<Metabolite:0x00005645c9efc490>

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
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3D SDF for #<Metabolite:0x00005645c9efc490>


  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

$$$$
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3D-SDF for #<Metabolite:0x00005645c9efc490>

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
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PDB for #<Metabolite:0x00005645c9efc490>

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
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3D PDB for #<Metabolite:0x00005645c9efc490>

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
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SMILES for #<Metabolite:0x00005645c9efc490>

C[Se](O)=O
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INCHI for #<Metabolite:0x00005645c9efc490>

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