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Showing metabocard for Diphenyl disulfide (HMDB0031823)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:41 UTC
Update Date2022-03-07 02:53:08 UTC
HMDB IDHMDB0031823
Secondary Accession Numbers
  • HMDB31823
Metabolite Identification
Common NameDiphenyl disulfide
DescriptionDiphenyl 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. Diphenyl disulfide is a burnt, earthy, and sulfurous tasting compound. Based on a literature review a significant number of articles have been published on Diphenyl disulfide.
Structure
Data?1563862176
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031823 (Diphenyl disulfide)


  Mrv0541 05061306092D          

 14 15  0  0  0  0            999 V2000
    0.0000    4.9500    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.0000    3.3000    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  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031823 (Diphenyl disulfide)

HMDB0031823
     RDKit          3D
Diphenyl disulfide
 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.0511   -0.5491   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.9548    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -0.1424    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    1.0829    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    2.1875    0.5608 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    1.2679    1.9723 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    0.3196    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.9797    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.3056   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -1.0148   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.6528   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -0.9958    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    1.4612   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.6712   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -1.1435   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -1.9189    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.4367    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    2.0136    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393    0.7905   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -1.5090   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -2.6960   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -1.4954    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    2.4145   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    1.0148   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 14  1  1  0
 12  7  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0031823 (Diphenyl disulfide)


  Mrv0541 05061306092D          

 14 15  0  0  0  0            999 V2000
    0.0000    4.9500    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.0000    3.3000    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  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031823

> <DATABASE_NAME>
hmdb

> <SMILES>
S(SC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
GUUVPOWQJOLRAS-UHFFFAOYSA-N

> <FORMULA>
C12H10S2

> <MOLECULAR_WEIGHT>
218.338

> <EXACT_MASS>
218.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.818809491266357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(phenyldisulfanyl)benzene

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.573744950666667

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.460200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenyl disulfide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031823 (Diphenyl disulfide)

HMDB0031823
     RDKit          3D
Diphenyl disulfide
 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.0511   -0.5491   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.9548    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -0.1424    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    1.0829    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    2.1875    0.5608 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    1.2679    1.9723 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    0.3196    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.9797    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.3056   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -1.0148   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.6528   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -0.9958    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    1.4612   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.6712   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -1.1435   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -1.9189    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.4367    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    2.0136    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393    0.7905   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -1.5090   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -2.6960   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -1.4954    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    2.4145   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    1.0148   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 14  1  1  0
 12  7  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0031823 (Diphenyl 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   9.240   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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6   12                                                       
CONECT   11    7    8   13                                                  
CONECT   12    9   10   14                                                  
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0031823 (Diphenyl disulfide)

COMPND    HMDB0031823
HETATM    1  C1  UNL     1      -4.051  -0.549  -0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.080  -0.955   0.615  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.992  -0.142   0.889  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.848   1.083   0.282  1.00  0.00           C  
HETATM    5  S1  UNL     1      -0.506   2.188   0.561  1.00  0.00           S  
HETATM    6  S2  UNL     1       0.790   1.268   1.972  1.00  0.00           S  
HETATM    7  C5  UNL     1       1.981   0.320   1.047  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.143   0.980   0.681  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.106   0.306  -0.036  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.917  -1.015  -0.388  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.749  -1.653  -0.012  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.785  -0.996   0.700  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.838   1.461  -0.610  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.931   0.671  -0.900  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.914  -1.143  -0.526  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.190  -1.919   1.095  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.214  -0.437   1.588  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.339   2.014   0.932  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.039   0.790  -0.345  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.702  -1.509  -0.954  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.610  -2.696  -0.295  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.864  -1.495   0.998  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.782   2.414  -1.119  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.675   1.015  -1.604  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   13
CONECT    5    6
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   22
CONECT   13   14   14   23
CONECT   14   24
END
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SMILES for HMDB0031823 (Diphenyl disulfide)

S(SC1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0031823 (Diphenyl disulfide)

InChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Diphenyl disulphideGenerator
12-DiphenyldisulfaneChEMBL, HMDB
12-DiphenyldisulphaneGenerator, HMDB
(Phenyldisulfanyl)benzeneHMDB
1,1'-DithiodibenzeneHMDB
Biphenyl disulfideHMDB
DiphenyldisulfideHMDB
Disulfide diphenylHMDB
Disulfide, diphenylHMDB
DithiobisbenzeneHMDB
FEMA 3225HMDB
Phenyl disulfideHMDB
Phenyl disulfide, 8ciHMDB
Phenyldisulfanyl-benzeneHMDB
PhenyldithiobenzeneHMDB
(Phenyldisulphanyl)benzeneGenerator
Diphenyl disulfideMeSH
Chemical FormulaC12H10S2
Average Molecular Weight218.338
Monoisotopic Molecular Weight218.0223917
IUPAC Name(phenyldisulfanyl)benzene
Traditional Namediphenyl disulfide
CAS Registry Number882-33-7
SMILES
S(SC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
InChI KeyGUUVPOWQJOLRAS-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 locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point62 - 63 °CNot Available
Boiling Point310.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6.02 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.41Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0052 g/LALOGPS
logP4.51ALOGPS
logP4.57ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.46 m³·mol⁻¹ChemAxon
Polarizability22.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.18231661259
DarkChem[M-H]-146.89431661259
DeepCCS[M+H]+139.56230932474
DeepCCS[M-H]-137.16730932474
DeepCCS[M-2H]-171.95430932474
DeepCCS[M+Na]+146.41330932474
AllCCS[M+H]+145.132859911
AllCCS[M+H-H2O]+140.932859911
AllCCS[M+NH4]+148.932859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-138.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.63 minutes32390414
Predicted by Siyang on May 30, 202215.9742 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.08 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2317.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid544.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid197.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid328.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid345.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid634.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid626.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1376.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid506.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1280.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid428.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid445.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate428.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA359.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water41.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diphenyl disulfideS(SC1=CC=CC=C1)C1=CC=CC=C12760.2Standard polar33892256
Diphenyl disulfideS(SC1=CC=CC=C1)C1=CC=CC=C11746.7Standard non polar33892256
Diphenyl disulfideS(SC1=CC=CC=C1)C1=CC=CC=C11887.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Diphenyl disulfide EI-B (Non-derivatized)splash10-066r-4930000000-114dfaf5f4b91fdb223f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl disulfide EI-B (Non-derivatized)splash10-066r-9830000000-b8d959ffbb40a50bbd742017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl disulfide EI-B (Non-derivatized)splash10-066r-8950000000-606fa4f2d89db624bc132017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl disulfide EI-B (Non-derivatized)splash10-066r-4930000000-114dfaf5f4b91fdb223f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl disulfide EI-B (Non-derivatized)splash10-066r-9830000000-b8d959ffbb40a50bbd742018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl disulfide EI-B (Non-derivatized)splash10-066r-8950000000-606fa4f2d89db624bc132018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diphenyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9460000000-dff376c92efa059c2acc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diphenyl 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 - Diphenyl disulfide 10V, Positive-QTOFsplash10-014i-0290000000-4b09e98c2688ed8c9ec42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 20V, Positive-QTOFsplash10-014i-0190000000-50c6f5dc2449f5216e652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 40V, Positive-QTOFsplash10-0pc0-9500000000-8e47504e67d74081ffe32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 10V, Negative-QTOFsplash10-014i-0090000000-de3420950415685a92012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 20V, Negative-QTOFsplash10-0a4i-0930000000-5f449604f0be64ddf20f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 40V, Negative-QTOFsplash10-066r-1980000000-f6bccfb9ae3fe42332072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 10V, Positive-QTOFsplash10-014i-0090000000-9d156de59fb75b41f6ac2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 20V, Positive-QTOFsplash10-014i-2290000000-3785bf87e7f1ce002b4f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 40V, Positive-QTOFsplash10-004l-9500000000-103f2e55314a940779c32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 10V, Negative-QTOFsplash10-014i-0090000000-90256a71e554c8e9524e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 20V, Negative-QTOFsplash10-014i-0090000000-90256a71e554c8e9524e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl disulfide 40V, Negative-QTOFsplash10-092c-2930000000-7cbd7eb63aac24421f112021-09-24Wishart 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 IDFDB008501
KNApSAcK IDNot Available
Chemspider ID12861
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiphenyl disulfide
METLIN IDNot Available
PubChem Compound13436
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021211
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.. .