Showing metabocard for 3-Methylthiopropionic acid (MMDBc0048207)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 21:53:44 UTC
Update Date2024-04-30 20:35:50 UTC
Metabolite IDMMDBc0048207
Metabolite Identification
Common Name3-Methylthiopropionic acid
Description3-methylthiopropionate is one of the metabolites of methionine (especially of D-methionine) and pharmacokinetics of 3-MTP in urine seems to contribute to the clinicopathological investigation of the liver cirrhosis. (PMID 3997054 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb086d3950>


  Mrv1533007131514092D          

  7  6  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb086d3950>

HMDB0304155
     RDKit          3D
3-S-methylmercaptopropionate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4071    0.0100    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    0.4849   -1.2399 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.7747   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -0.5266   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.3121    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.8374    0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -1.3377    0.8294 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9879    0.4515    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    0.2214    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -1.1053    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    1.1558   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    1.5092    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -1.2758   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.8875    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  CHG  1   7  -1
M  END
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3D SDF for #<Metabolite:0x00007fdb086d3950>


  Mrv1533007131514092D          

  7  6  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0048207

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

> <INCHI_KEY>
CAOMCZAIALVUPA-UHFFFAOYSA-M

> <FORMULA>
C4H7O2S

> <MOLECULAR_WEIGHT>
119.16

> <EXACT_MASS>
119.017224219

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.803417161346623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)propanoate

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.8347975820000002

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676434451839513

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
40.562000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylthiopropionate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb086d3950>

HMDB0304155
     RDKit          3D
3-S-methylmercaptopropionate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4071    0.0100    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    0.4849   -1.2399 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.7747   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -0.5266   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.3121    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.8374    0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -1.3377    0.8294 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9879    0.4515    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    0.2214    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -1.1053    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    1.1558   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    1.5092    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -1.2758   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.8875    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  CHG  1   7  -1
M  END
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PDB for #<Metabolite:0x00007fdb086d3950>

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O-1
HETATM    7  S   UNK     0       0.206   0.770   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007fdb086d3950>

COMPND    HMDB0304155
HETATM    1  C1  UNL     1      -2.407   0.010   0.217  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.421   0.485  -1.240  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.282   0.775  -0.647  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.882  -0.527  -0.161  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.264  -0.312   0.326  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.816   0.837   0.310  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.050  -1.338   0.829  1.00  0.00           O1-
HETATM    8  H1  UNL     1      -1.988   0.452   1.138  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.470   0.221   0.091  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.306  -1.105   0.288  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.846   1.156  -1.527  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.283   1.509   0.193  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.897  -1.276  -0.964  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.273  -0.888   0.684  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6    7
END
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SMILES for #<Metabolite:0x00007fdb086d3950>

CSCCC([O-])=O
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INCHI for #<Metabolite:0x00007fdb086d3950>

InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
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Synonyms
ValueSource
3-(Methylsulfanyl)propanoateChEBI
3-MethylthiopropanoateChEBI
3-(Methylsulfanyl)propanoic acidGenerator
3-(Methylsulphanyl)propanoateGenerator
3-(Methylsulphanyl)propanoic acidGenerator
3-Methylthiopropanoic acidGenerator
3-(Methylthio)propionic acidGenerator
3-(methylthio)PropanoateChEBI
3-(methylthio)Propanoic acidGenerator
MMPAMeSH
3-MethylmercaptopropionateMeSH
3-mercapto-2-Methylpropionic acid, monocalcium saltMeSH
3-mercapto-2-Methylpropionic acid, monopotassium saltMeSH
3-MethylthiopropionateMeSH
3-Methylthiopropionate sodium saltMeSH
3-Methylthiopropionic acidMeSH
3-mercapto-2-Methylpropionic acidMeSH
3-mercapto-2-MethylpropionateMeSH
3-mercapto-2-Methylpropionic acid, monosodium saltMeSH
3-S-Methylmercaptopropionic acidGenerator
Molecular FormulaC4H7O2S
Average Mass119.16
Monoisotopic Mass119.017224219
IUPAC Name3-(methylsulfanyl)propanoate
Traditional Name3-methylthiopropionate
CAS Registry NumberNot Available
SMILES
CSCCC([O-])=O
InChI Identifier
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChI KeyCAOMCZAIALVUPA-UHFFFAOYSA-M