Showing metabocard for Dimethyl sulfone (MMDBc0047992)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-12-11 00:19:23 UTC
Update Date2022-09-01 02:13:49 UTC
Metabolite IDMMDBc0047992
Metabolite Identification
Common NameDimethyl sulfone
DescriptionDimethyl sulfone, also known as sulfonylbismethane or lignisul MSM, belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group, which has the general structure RS(=O)2R' (R,R' =alkyl, aryl), attached to two carbon atoms. Dimethyl sulfone (DMSO2) is an organic sulfur compound belonging to a class of chemicals known as sulfones. It derives from dietary sources, from intestinal bacterial metabolism and from human endogenous methanethiol metabolism. DMSO2 reflects its close chemical relationship to dimethyl sulfoxide (DMSO), which differs only in the oxidation state of the sulfur atom. Dimethyl sulfone is possibly neutral. Dimethyl sulfone exists in all living organisms, ranging from bacteria to humans. DMSO2 is the primary metabolite of DMSO in humans, and it shares some of the properties of DMSO. Dimethyl sulfone is sulfurous tasting compound. dimethyl sulfone is found on average in the highest concentration in milk (cow). Dimethyl sulfone has also been detected, but not quantified in asparagus and guava. This could make dimethyl sulfone a potential biomarker for the consumption of these foods. Dimethyl sulfone can be found in Afipia. It occurs naturally in some primitive plants and is present in small amounts in many foods and beverages. Dimethyl sulfone can be found in plasma and CSF of normal humans.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be27499d0>


  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
   15.6007  -12.0678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3152  -11.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0131  -12.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8862  -12.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1882  -11.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be27499d0>

HMDB0004983
     RDKit          3D
Dimethyl sulfone
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.4185    0.3212   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -0.3103    0.6572 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4239    0.0000   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    0.3478    2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.7918    0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -0.5056   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    1.2140   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.5829    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.8332   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    0.2319    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -0.9232   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be27499d0>


  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
   15.6007  -12.0678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3152  -11.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0131  -12.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8862  -12.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1882  -11.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047992

> <DATABASE_NAME>
MIME

> <SMILES>
CS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3

> <INCHI_KEY>
HHVIBTZHLRERCL-UHFFFAOYSA-N

> <FORMULA>
C2H6O2S

> <MOLECULAR_WEIGHT>
94.133

> <EXACT_MASS>
94.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.602570349100972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfonylmethane

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.3009717433333332

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
20.533

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylsulfonylmethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be27499d0>

HMDB0004983
     RDKit          3D
Dimethyl sulfone
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.4185    0.3212   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -0.3103    0.6572 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4239    0.0000   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    0.3478    2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.7918    0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -0.5056   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    1.2140   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.5829    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.8332   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    0.2319    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -0.9232   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
M  END
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PDB for #<Metabolite:0x0000560be27499d0>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  S   UNK     0      29.121 -22.527   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      30.455 -21.757   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.891 -23.860   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      27.788 -23.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.351 -21.193   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x0000560be27499d0>

COMPND    HMDB0004983
HETATM    1  C1  UNL     1       1.418   0.321  -0.232  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.013  -0.310   0.657  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.424   0.000  -0.333  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.130   0.348   2.003  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.183  -1.792   0.909  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.752  -0.506  -0.910  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.104   1.214  -0.840  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.245   0.583   0.429  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.231   0.833  -1.024  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.320   0.232   0.268  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.610  -0.923  -0.927  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    4    5
CONECT    2    5
CONECT    3    9   10   11
END
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SMILES for #<Metabolite:0x0000560be27499d0>

CS(C)(=O)=O
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INCHI for #<Metabolite:0x0000560be27499d0>

InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
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Synonyms
ValueSource
Dimethyl sulphoneChEBI
MethylsulfonylmethaneChEBI
SulfonylbismethaneChEBI
SulphonylbismethaneChEBI
MethylsulphonylmethaneGenerator
Dimethyl sulfone, 13C-labeledMeSH
Methyl sulfoneMeSH
Methyl sulfonmethaneMeSH
(Methylsulfonyl)methaneHMDB
DimethylsulfoneHMDB
Lignisul MSMHMDB
Opti MSMHMDB
Sulfonylbis-methaneHMDB
Dimethyl sulfoneChEBI
SulphonyldimethaneGenerator, HMDB
Molecular FormulaC2H6O2S
Average Mass94.133
Monoisotopic Mass94.008850126
IUPAC Namemethanesulfonylmethane
Traditional Namemethylsulfonylmethane
CAS Registry NumberNot Available
SMILES
CS(C)(=O)=O
InChI Identifier
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
InChI KeyHHVIBTZHLRERCL-UHFFFAOYSA-N