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Showing metabocard for Methyl phenyl disulfide (HMDB0040939)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:33:07 UTC
Update Date2023-02-21 17:28:30 UTC
HMDB IDHMDB0040939
Secondary Accession Numbers
  • HMDB40939
Metabolite Identification
Common NameMethyl phenyl disulfide
DescriptionMethyl phenyl disulfide belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Methyl phenyl disulfide is a pungent, radish, and turnup tasting compound. Methyl phenyl disulfide has been detected, but not quantified in, several different foods, such as beverages, cocoa and cocoa products, cocoa beans (Theobroma cacao), and herbs and spices. This could make methyl phenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl phenyl disulfide.
Structure
Data?1677000510
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040939 (Methyl phenyl disulfide)


  Mrv0541 05061312152D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0040939 (Methyl phenyl disulfide)

HMDB0040939
     RDKit          3D
Methyl phenyl disulfide
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6440   -0.0463    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -1.3143   -0.3418 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.5073   -1.6238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -0.2533   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -1.1861   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.8606   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.3683    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    1.3034    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    0.9900   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    0.7903   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.3676    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -0.5495    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -2.1467   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -1.5869   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.6184    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    2.2580    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    1.7550   -0.2515 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0040939 (Methyl phenyl disulfide)


  Mrv0541 05061312152D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040939

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
LMSQHVXHZCNJEP-UHFFFAOYSA-N

> <FORMULA>
C7H8S2

> <MOLECULAR_WEIGHT>
156.268

> <EXACT_MASS>
156.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.4176907901813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methyldisulfanyl)benzene

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.962000308

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
44.8037

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methyldisulfanyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040939 (Methyl phenyl disulfide)

HMDB0040939
     RDKit          3D
Methyl phenyl disulfide
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6440   -0.0463    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -1.3143   -0.3418 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.5073   -1.6238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -0.2533   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -1.1861   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.8606   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.3683    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    1.3034    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    0.9900   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    0.7903   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.3676    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -0.5495    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -2.1467   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -1.5869   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.6184    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    2.2580    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    1.7550   -0.2515 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0040939 (Methyl phenyl 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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6    9                                                  
CONECT    8    1    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040939 (Methyl phenyl disulfide)

COMPND    HMDB0040939
HETATM    1  C1  UNL     1       3.644  -0.046   0.533  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.691  -1.314  -0.342  1.00  0.00           S  
HETATM    3  S2  UNL     1       1.232  -0.507  -1.624  1.00  0.00           S  
HETATM    4  C2  UNL     1      -0.336  -0.253  -0.835  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.337  -1.186  -0.787  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.505  -0.861  -0.143  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.714   0.368   0.459  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.718   1.303   0.414  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.542   0.990  -0.229  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.940   0.790  -0.092  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.956   0.368   1.325  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.458  -0.550   1.074  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.161  -2.147  -1.263  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.305  -1.587  -0.097  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.649   0.618   0.970  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.896   2.258   0.888  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.241   1.755  -0.252  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   17
END
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SMILES for HMDB0040939 (Methyl phenyl disulfide)

CSSC1=CC=CC=C1
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INCHI for HMDB0040939 (Methyl phenyl disulfide)

InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl phenyl disulphideGenerator
Disulfide, methyl phenylHMDB
FEMA 3872HMDB
Methyldisulfanyl-benzeneHMDB
(Methyldisulphanyl)benzeneGenerator
Chemical FormulaC7H8S2
Average Molecular Weight156.268
Monoisotopic Molecular Weight156.006741636
IUPAC Name(methyldisulfanyl)benzene
Traditional Name(methyldisulfanyl)benzene
CAS Registry Number14173-25-2
SMILES
CSSC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyLMSQHVXHZCNJEP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point62.00 to 65.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility163.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.810 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.76ALOGPS
logP2.96ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.8 m³·mol⁻¹ChemAxon
Polarizability16.42 ųChemAxon
Number of Rings1ChemAxon
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]+131.16631661259
DarkChem[M-H]-128.7431661259
DeepCCS[M+H]+125.50430932474
DeepCCS[M-H]-122.54530932474
DeepCCS[M-2H]-159.36630932474
DeepCCS[M+Na]+134.14230932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+132.632859911
AllCCS[M+Na]+133.832859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-129.132859911
AllCCS[M+HCOO]-131.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl phenyl disulfideCSSC1=CC=CC=C11957.0Standard polar33892256
Methyl phenyl disulfideCSSC1=CC=CC=C11286.7Standard non polar33892256
Methyl phenyl disulfideCSSC1=CC=CC=C11307.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl phenyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-9800000000-36a5d8788d6ca5ce072b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl phenyl 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 phenyl disulfide 10V, Positive-QTOFsplash10-0a4i-0900000000-13ae95c584bda3f7c31a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 20V, Positive-QTOFsplash10-0a4i-0900000000-af45773832a5205ec8072016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 40V, Positive-QTOFsplash10-0udi-9200000000-801eb7c24cab7f417d782016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 10V, Negative-QTOFsplash10-0udi-0900000000-4bbcf764b8887d5b27742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 20V, Negative-QTOFsplash10-0a4l-6900000000-f631a13b584df2e741b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 40V, Negative-QTOFsplash10-0a4i-2900000000-cce58b0118a27a4a271c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 10V, Positive-QTOFsplash10-0bvi-3900000000-b893177b47fed16ad8d12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 20V, Positive-QTOFsplash10-03di-1900000000-eada5b901edb1a998a492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 40V, Positive-QTOFsplash10-0bt9-1900000000-bdaaa5699eba7fab3ee82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 10V, Negative-QTOFsplash10-0a4i-0900000000-9604afb1cae23bc5502c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 20V, Negative-QTOFsplash10-0a4i-0900000000-9604afb1cae23bc5502c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl phenyl disulfide 40V, Negative-QTOFsplash10-0a4i-0900000000-9604afb1cae23bc5502c2021-09-24Wishart 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
  • Membrane
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 IDFDB020781
KNApSAcK IDNot Available
Chemspider ID75991
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound84234
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047211
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.. .