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Showing metabocard for Methyl (methylthio)methyl disulfide (HMDB0031875)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:46:05 UTC
Update Date2023-02-21 17:21:26 UTC
HMDB IDHMDB0031875
Secondary Accession Numbers
  • HMDB31875
Metabolite Identification
Common NameMethyl (methylthio)methyl disulfide
DescriptionMethyl (methylthio)methyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Methyl (methylthio)methyl disulfide is a strong, onion, and sulfurous tasting compound. Methyl (methylthio)methyl disulfide has been detected, but not quantified in, several different foods, such as broccolis (Brassica oleracea var. italica), milk and milk products, cereals and cereal products, cauliflowers (Brassica oleracea var. botrytis), and cabbages (Brassica oleracea var. capitata). This could make methyl (methylthio)methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Methyl (methylthio)methyl disulfide.
Structure
Data?1677000086
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031875 (Methyl (methylthio)methyl disulfide)


  Mrv0541 05061306112D          

  6  5  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031875 (Methyl (methylthio)methyl disulfide)

HMDB0031875
     RDKit          3D
Methyl (methylthio)methyl disulfide
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.8476    0.0654    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.3369   -0.8533 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    0.0497   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -1.3774   -0.5802 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -0.8344    0.8926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.1570    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -0.8172    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.8686    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.4168    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    0.9289   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    0.3346   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.2113   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    0.8973    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -0.7769    0.3297 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  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

3D SDF for HMDB0031875 (Methyl (methylthio)methyl disulfide)


  Mrv0541 05061306112D          

  6  5  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031875

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCSSC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3

> <INCHI_KEY>
MYIOBINSHMEDEY-UHFFFAOYSA-N

> <FORMULA>
C3H8S3

> <MOLECULAR_WEIGHT>
140.291

> <EXACT_MASS>
139.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.020872741971255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methyldisulfanyl)(methylsulfanyl)methane

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.0218431126666667

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.186

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methyldisulfanyl)(methylsulfanyl)methane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031875 (Methyl (methylthio)methyl disulfide)

HMDB0031875
     RDKit          3D
Methyl (methylthio)methyl disulfide
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.8476    0.0654    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.3369   -0.8533 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    0.0497   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -1.3774   -0.5802 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -0.8344    0.8926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.1570    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -0.8172    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.8686    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.4168    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    0.9289   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    0.3346   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.2113   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    0.8973    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -0.7769    0.3297 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  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0031875 (Methyl (methylthio)methyl disulfide)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -2.104  -0.564   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       1.897  -1.334   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.564  -0.564   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    6                                                       
CONECT    4    1    3                                                       
CONECT    5    2    6                                                       
CONECT    6    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031875 (Methyl (methylthio)methyl disulfide)

COMPND    HMDB0031875
HETATM    1  C1  UNL     1       2.848   0.065   0.866  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.430  -0.337  -0.853  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.685   0.050  -1.095  1.00  0.00           C  
HETATM    4  S2  UNL     1      -0.317  -1.377  -0.580  1.00  0.00           S  
HETATM    5  S3  UNL     1      -1.736  -0.834   0.893  1.00  0.00           S  
HETATM    6  C3  UNL     1      -3.203  -0.157   0.047  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.754  -0.817   1.519  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.184   0.869   1.267  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.903   0.417   0.891  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.418   0.929  -0.456  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.484   0.335  -2.157  1.00  0.00           H  
HETATM   12  H6  UNL     1      -3.108  -0.211  -1.053  1.00  0.00           H  
HETATM   13  H7  UNL     1      -3.279   0.897   0.383  1.00  0.00           H  
HETATM   14  H8  UNL     1      -4.063  -0.777   0.330  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4   10   11
CONECT    4    5
CONECT    5    6
CONECT    6   12   13   14
END
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SMILES for HMDB0031875 (Methyl (methylthio)methyl disulfide)

CSCSSC
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INCHI for HMDB0031875 (Methyl (methylthio)methyl disulfide)

InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl (methylthio)methyl disulphideGenerator
(Methyldisulfanyl)(methylsulfanyl)methaneHMDB
(methyldithio)(methylthio)-MethaneHMDB
1-(methylthio)Dimethyl disulfideHMDB
2,3,5-TrithiahexaneHMDB
2,4,5-TrithiahexaneHMDB
Disulfide, methyl (methylthio)methylHMDB
Methyl methylthiomethyl disulfideHMDB
Methyl(methylthio)methyl disulphideHMDB
(Methyldisulphanyl)(methylsulphanyl)methaneGenerator
Chemical FormulaC3H8S3
Average Molecular Weight140.291
Monoisotopic Molecular Weight139.978812326
IUPAC Name(methyldisulfanyl)(methylsulfanyl)methane
Traditional Name(methyldisulfanyl)(methylsulfanyl)methane
CAS Registry Number42474-44-2
SMILES
CSCSSC
InChI Identifier
InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3
InChI KeyMYIOBINSHMEDEY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Point56.00 to 58.00 °C. @ 8.00 mm HgThe Good Scents Company Information System
Water Solubility1770 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.586 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.9 g/LALOGPS
logP1.78ALOGPS
logP2.02ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.19 m³·mol⁻¹ChemAxon
Polarizability15.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.9231661259
DarkChem[M-H]-122.75431661259
DeepCCS[M+H]+131.03630932474
DeepCCS[M-H]-128.97930932474
DeepCCS[M-2H]-164.49830932474
DeepCCS[M+Na]+138.72330932474
AllCCS[M+H]+125.732859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+129.232859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-140.332859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-150.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl (methylthio)methyl disulfideCSCSSC1625.5Standard polar33892256
Methyl (methylthio)methyl disulfideCSCSSC1076.9Standard non polar33892256
Methyl (methylthio)methyl disulfideCSCSSC1132.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (methylthio)methyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-9000000000-e183dcf9cd55b8e365952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (methylthio)methyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 10V, Positive-QTOFsplash10-0006-2900000000-4417c30b94198418c7912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 20V, Positive-QTOFsplash10-0006-9200000000-a659e0df9ec86241428a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 40V, Positive-QTOFsplash10-002e-9100000000-b7ad03975257a3c032d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 10V, Negative-QTOFsplash10-000l-7900000000-c0f6e215aeb623eb88192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 20V, Negative-QTOFsplash10-0006-9100000000-fb0bb6a6e55e510e99ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 40V, Negative-QTOFsplash10-0005-9000000000-884b178e3d6d02c98c842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 10V, Negative-QTOFsplash10-002p-9300000000-9747a75f414fb3be17cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 20V, Negative-QTOFsplash10-004i-9000000000-194a24899abd6b5f14fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 40V, Negative-QTOFsplash10-004i-9000000000-b0df4c75679136f65f482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 10V, Positive-QTOFsplash10-01ox-9200000000-f743f4793ba8f9ebad622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 20V, Positive-QTOFsplash10-03di-9000000000-66c2afb4de10c844f8e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (methylthio)methyl disulfide 40V, Positive-QTOFsplash10-03di-9000000000-4d65880b975d2acf69792021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008560
KNApSAcK IDNot Available
Chemspider ID84175
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93236
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1494741
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .