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Showing metabocard for Methyl methanethiosulfonate (HMDB0031832)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:45 UTC
Update Date2023-02-21 17:21:20 UTC
HMDB IDHMDB0031832
Secondary Accession Numbers
  • HMDB31832
Metabolite Identification
Common NameMethyl methanethiosulfonate
DescriptionMethyl methanethiosulfonate, also known as MMTS, belongs to the class of organic compounds known as sulfonyls. Sulfonyls are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H). Methyl methanethiosulfonate exists in all living organisms, ranging from bacteria to humans. Methyl methanethiosulfonate is a pungent, roasted, and sulfurous tasting compound. Methyl methanethiosulfonate has been detected, but not quantified in, several different foods, such as red onion, welsh onions (Allium fistulosum), garden onions (Allium cepa), green onion, and garden onion (var.). This could make methyl methanethiosulfonate a potential biomarker for the consumption of these foods. Methyl methanethiosulfonate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Methyl methanethiosulfonate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031832 (Methyl methanethiosulfonate)

Structure #1
  Mrv0541 02241207342D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031832 (Methyl methanethiosulfonate)

HMDB0031832
     RDKit          3D
Methyl methanethiosulfonate
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2617   -0.3780    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -0.9877    0.4170 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    0.3546    0.6192 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8590   -0.0100   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.0045    1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    1.8038    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.2523   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.6647    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.9717    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.7868   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.0528   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.9530   -0.5329 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
  3  5  2  0
  3  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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3D SDF for HMDB0031832 (Methyl methanethiosulfonate)

Structure #1
  Mrv0541 02241207342D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031832

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3

> <INCHI_KEY>
XYONNSVDNIRXKZ-UHFFFAOYSA-N

> <FORMULA>
C2H6O2S2

> <MOLECULAR_WEIGHT>
126.198

> <EXACT_MASS>
125.980920816

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.301463231272763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methanesulfonylsulfanyl)methane

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.06164452933333317

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.12292413651124

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
27.5405

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl methanethiosulfonate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031832 (Methyl methanethiosulfonate)

HMDB0031832
     RDKit          3D
Methyl methanethiosulfonate
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2617   -0.3780    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -0.9877    0.4170 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    0.3546    0.6192 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8590   -0.0100   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.0045    1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    1.8038    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.2523   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.6647    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.9717    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.7868   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.0528   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.9530   -0.5329 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
  3  5  2  0
  3  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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PDB for HMDB0031832 (Methyl methanethiosulfonate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    6                                                       
CONECT    6    2    3    4    5                                             
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031832 (Methyl methanethiosulfonate)

COMPND    HMDB0031832
HETATM    1  C1  UNL     1       2.262  -0.378   0.100  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.700  -0.988   0.417  1.00  0.00           S  
HETATM    3  S2  UNL     1      -0.807   0.355   0.619  1.00  0.00           S  
HETATM    4  C2  UNL     1      -1.859  -0.010  -0.746  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.371  -0.004   1.949  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.610   1.804   0.622  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.489  -0.252  -0.996  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.412   0.665   0.514  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.086  -0.972   0.594  1.00  0.00           H  
HETATM   10  H4  UNL     1      -2.635   0.787  -0.801  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.250  -0.053  -1.654  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.417  -0.953  -0.533  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4    5    5    6
CONECT    3    6
CONECT    4   10   11   12
END
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SMILES for HMDB0031832 (Methyl methanethiosulfonate)

CSS(C)(=O)=O
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INCHI for HMDB0031832 (Methyl methanethiosulfonate)

InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC2H6O2S2
Average Molecular Weight126.198
Monoisotopic Molecular Weight125.980920816
IUPAC Name(methanesulfonylsulfanyl)methane
Traditional Namemethyl methanethiosulfonate
CAS Registry Number2949-92-0
SMILES
CSS(C)(=O)=O
InChI Identifier
InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
InChI KeyXYONNSVDNIRXKZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfonyls. Sulfonyls are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfonyls
Sub ClassNot Available
Direct ParentSulfonyls
Alternative Parents
Substituents
  • Sulfonyl
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point266.00 to 267.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.247 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008510
KNApSAcK IDNot Available
Chemspider ID17065
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18064
PDB IDNot Available
ChEBI ID74357
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1260071
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Jensen PE, Shanbhag VP, Stigbrand T: Methanethiolation of the liberated cysteine residues of human alpha 2-macroglobulin treated with methylamine generates a derivative with similar functional characteristics as native alpha 2-macroglobulin. Eur J Biochem. 1995 Feb 1;227(3):612-6. [PubMed:7532583 ]
  2. Alvear M, Jabalquinto AM, Cardemil E: Inactivation of chicken liver mevalonate 5-diphosphate decarboxylase by sulfhydryl-directed reagents: evidence of a functional dithiol. Biochim Biophys Acta. 1989 Jan 19;994(1):7-11. [PubMed:2909257 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .