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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:23:13 UTC
Update Date2024-04-30 20:55:16 UTC
Metabolite IDMMDBc0054662
Metabolite Identification
Common NameS,S-dimethyl-beta-propiothetin
Descriptiondimethylsulfoniopropionate, also known as dimethylpropiothetin or DMPT, belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid. dimethylsulfoniopropionate exists in all living organisms, ranging from bacteria to humans. dimethylsulfoniopropionate has been detected, but not quantified in, several different foods, such as sourdocks (Rumex articus), orange mints (Mentha aquatica), java plums (Syzygium cumini), kumquats (Fortunella), and black chokeberries (Photinia melanocarpa). This could make dimethylsulfoniopropionate a potential biomarker for the consumption of these foods. dimethylsulfoniopropionate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on dimethylsulfoniopropionate.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4d402d688>


  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:0x00007fa4d402d688>

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:0x00007fa4d402d688>


  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:0x00007fa4d402d688>

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:0x00007fa4d402d688>

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:0x00007fa4d402d688>

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:0x00007fa4d402d688>

C[S+](C)CCC([O-])=O
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INCHI for #<Metabolite:0x00007fa4d402d688>

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