Showing metabocard for S,S-dimethyl-beta-propiothetin (MMDBc0054662)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 23:23:13 UTC
Update Date2025-10-07 16:08:37 UTC
Metabolite IDMMDBc0054662
Metabolite Identification
Common NameS,S-dimethyl-beta-propiothetin
DescriptionS,S-dimethyl-beta-propiothetin is a sulfonium compound belonging to the class of metabolites. There is little literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007faddca1a7e8>


  Mrv1533004241514242D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007faddca1a7e8>

HMDB0251405
     RDKit          3D
Dimethylpropiothetin
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.3118   -1.4765    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.2366    0.5407 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3046    1.2212   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    0.6238   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -0.2097    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.0360   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    0.7596   -1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.7488    0.2500 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5119   -2.0505    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.7332   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -1.7054    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.8516   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.2727   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.2192    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.3301   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.6988   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.2817    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.0281    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
M  CHG  2   2   1   8  -1
M  END
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3D SDF for #<Metabolite:0x00007faddca1a7e8>


  Mrv1533004241514242D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
> <DATABASE_ID>
MMDBc0054662

> <DATABASE_NAME>
MIME

> <SMILES>
C[S+](C)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3

> <INCHI_KEY>
DFPOZTRSOAQFIK-UHFFFAOYSA-N

> <FORMULA>
C5H10O2S

> <MOLECULAR_WEIGHT>
134.19

> <EXACT_MASS>
134.040150736

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.906593575690408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(dimethylsulfaniumyl)propanoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
-0.4660126282092785

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.280108817359691

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.0734

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylsulfoniopropionate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007faddca1a7e8>

HMDB0251405
     RDKit          3D
Dimethylpropiothetin
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.3118   -1.4765    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.2366    0.5407 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3046    1.2212   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    0.6238   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -0.2097    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.0360   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    0.7596   -1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.7488    0.2500 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5119   -2.0505    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.7332   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -1.7054    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.8516   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.2727   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.2192    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.3301   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.6988   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.2817    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.0281    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
M  CHG  2   2   1   8  -1
M  END
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PDB for #<Metabolite:0x00007faddca1a7e8>

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.976   2.104   0.000  0.00  0.00           S+1
HETATM    3  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007faddca1a7e8>

COMPND    HMDB0251405
HETATM    1  C1  UNL     1      -1.312  -1.476   0.360  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.970   0.237   0.541  1.00  0.00           S1+
HETATM    3  C2  UNL     1      -2.305   1.221  -0.069  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.560   0.624  -0.321  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.622  -0.210   0.316  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.955  -0.036  -0.251  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.135   0.760  -1.192  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.021  -0.749   0.250  1.00  0.00           O1-
HETATM    9  H1  UNL     1      -0.512  -2.051   0.871  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.279  -1.733  -0.736  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.308  -1.705   0.803  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.690   0.852  -1.032  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.979   2.273  -0.204  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.114   1.219   0.670  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.467   0.330  -1.392  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.747   1.699  -0.303  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.273  -1.282   0.251  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.690   0.028   1.415  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4
CONECT    3   12   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    7    8
END
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SMILES for #<Metabolite:0x00007faddca1a7e8>

C[S+](C)CCC([O-])=O
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INCHI for #<Metabolite:0x00007faddca1a7e8>

InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3
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Synonyms
ValueSource
3-DimethylsulfoniopropionateChEBI
beta-DimethylsulfoniopropionateChEBI
Dimethyl-beta-propiothetinChEBI
DimethylpropiothetinChEBI
DMPTChEBI
DMSPChEBI
S-Dimethylsulfonium propionic acidChEBI
3-Dimethylsulfoniopropionic acidGenerator
3-DimethylsulphoniopropionateGenerator
3-Dimethylsulphoniopropionic acidGenerator
b-DimethylsulfoniopropionateGenerator
b-Dimethylsulfoniopropionic acidGenerator
b-DimethylsulphoniopropionateGenerator
b-Dimethylsulphoniopropionic acidGenerator
beta-Dimethylsulfoniopropionic acidGenerator
beta-DimethylsulphoniopropionateGenerator
beta-Dimethylsulphoniopropionic acidGenerator
Β-dimethylsulfoniopropionateGenerator
Β-dimethylsulfoniopropionic acidGenerator
Β-dimethylsulphoniopropionateGenerator
Β-dimethylsulphoniopropionic acidGenerator
Dimethyl-b-propiothetinGenerator
Dimethyl-β-propiothetinGenerator
S-Dimethylsulfonium propionateGenerator
S-Dimethylsulphonium propionateGenerator
S-Dimethylsulphonium propionic acidGenerator
Dimethylsulfoniopropionic acidGenerator
DimethylsulphoniopropionateGenerator
Dimethylsulphoniopropionic acidGenerator
(2-Carboxyethyl)dimethylsulfonium chlorideMeSH
S,S-Dimethyl-beta-propiothetinMeSH
beta-DMSPMeSH
Dimethyl-beta-propiothetin chlorideMeSH
Dimethyl-propiothetinMeSH
Dimethylpropiothetin chlorideMeSH
Dimethylpropiothetin hydrochlorideMeSH
Dimethylsulfoniopropionate chlorideMeSH
Sulfonium, (2-carboxyethyl)dimethyl-, chloride (1:1)MeSH
Molecular FormulaC5H10O2S
Average Mass134.19
Monoisotopic Mass134.040150736
IUPAC Name3-(dimethylsulfaniumyl)propanoate
Traditional Namedimethylsulfoniopropionate
CAS Registry NumberNot Available
SMILES
C[S+](C)CCC([O-])=O
InChI Identifier
InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3
InChI KeyDFPOZTRSOAQFIK-UHFFFAOYSA-N