Showing metabocard for 4-methylsulfanyl-2-oxobutanoic acid (MMDBc0055524)

Microbial
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:57:56 UTC
Update Date2025-10-07 16:09:09 UTC
Metabolite IDMMDBc0055524
Metabolite Identification
Common Name4-methylsulfanyl-2-oxobutanoic acid
Description4-methylsulfanyl-2-oxobutanoic acid is a sulfur-containing organic compound belonging to the class of amino acids. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2e2ca0bcf0>


  Mrv1652306172221572D          

  9  8  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
M  CHG  1   7  -1
M  END
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3D MOL for #<Metabolite:0x00007f2e2ca0bcf0>

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3D SDF for #<Metabolite:0x00007f2e2ca0bcf0>

  Mrv1652306172221572D          

  9  8  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
MMDBc0055524

> <DATABASE_NAME>
MIME

> <SMILES>
CSCCC(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1

> <INCHI_KEY>
SXFSQZDSUWACKX-UHFFFAOYSA-M

> <FORMULA>
C5H7O3S

> <MOLECULAR_WEIGHT>
147.17

> <EXACT_MASS>
147.012138839

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.810955765959935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylsulfanyl)-2-oxobutanoate

> <JCHEM_LOGP>
1.1240172496666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.823095177292476

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.303792429217063

> <JCHEM_PKA_STRONGEST_BASIC>
-9.673901775734686

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
45.908

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
keto-gamma

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f2e2ca0bcf0>
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PDB for #<Metabolite:0x00007f2e2ca0bcf0>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f2e2ca0bcf0>
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SMILES for #<Metabolite:0x00007f2e2ca0bcf0>
CSCCC(=O)C([O-])=O
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INCHI for #<Metabolite:0x00007f2e2ca0bcf0>
InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1
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Synonyms
ValueSource
2-oxo-4-MethylthiobutanoateChEBI
4-Methylsulfanyl-2-oxobutanoateChEBI
2-oxo-4-Methylthiobutanoic acidGenerator
4-Methylsulfanyl-2-oxobutanoic acidGenerator
4-Methylsulphanyl-2-oxobutanoateGenerator
4-Methylsulphanyl-2-oxobutanoic acidGenerator
4-(Methylsulfanyl)-2-oxobutanoic acidGenerator
4-(Methylsulphanyl)-2-oxobutanoateGenerator
4-(Methylsulphanyl)-2-oxobutanoic acidGenerator
2-Keto-4-methylthiobutyric acid, calcium saltMeSH
4-Methylmercapto-2-oxobutyrateMeSH
4-Methylthio-2-oxobutanoateMeSH
2-Keto-4-methylthiobutanoic acidMeSH
2-Keto-4-thiomethylbutyrateMeSH
2-Ketothiomethylbutyric acidMeSH
4-Methylthio-2-oxobutanoic acidMeSH
alpha-Keto-gamma-methiolbutyrateMeSH
alpha-KetomethionineMeSH
alpha-OxomethionineMeSH
2-Keto-4-methylthiobutyric acidMeSH
2-Keto-4-methylthiobutyric acid, monosodium saltMeSH
2-oxo-4-Thiomethylbutyric acidMeSH
4-Methylthio-2-ketobutyric acidMeSH
4-Methylthio-2-oxobutyric acidMeSH
S-Methyl-alpha-ketobutyric acidMeSH
alpha-oxo-gamma-Methylthiobutyric acidMeSH
gamma-Methiol-keto-butyric acidMeSH
2-Keto-4-methylthiobutyrateMeSH
Molecular FormulaC5H7O3S
Average Mass147.17
Monoisotopic Mass147.012138839
IUPAC Name4-(methylsulfanyl)-2-oxobutanoate
Traditional Nameketo-gamma
CAS Registry NumberNot Available
SMILES
CSCCC(=O)C([O-])=O
InChI Identifier
InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1
InChI KeySXFSQZDSUWACKX-UHFFFAOYSA-M