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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:33:45 UTC

Update Date

2021-09-26 22:59:41 UTC

HMDB ID

HMDB0249077

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzyl trisulfide

Description

Benzyl trisulfide 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. Based on a literature review a significant number of articles have been published on Benzyl trisulfide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzyl trisulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzyl trisulfide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0249077
     RDKit          3D
Benzyl trisulfide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -6.1579    0.2722    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179   -0.5044   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -0.6031   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    0.0836   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -0.0199   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -1.3801   -1.0960 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -1.5123   -2.2195 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.3714   -1.4107 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -1.3185   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -0.5279    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.2031    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    0.9682    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238    1.0109    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.2861    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.4776   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    0.8503    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    0.9574    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0639    0.3628    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172   -1.0293   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -1.2160   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.1270   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    0.9213   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -1.6056    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -2.2627   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    0.1808    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    1.5166    2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934    1.6114    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    0.3488   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -1.0334   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    1.3937    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0956    1.5619    1.8912 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

  Mrv1533004231517362D          

 17 18  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
   -1.4289   -0.8250    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
   -0.7145    0.4125    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249077

> <DATABASE_NAME>
hmdb

> <SMILES>
C(SSSCC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2

> <INCHI_KEY>
UXDMWYANCHMSJX-UHFFFAOYSA-N

> <FORMULA>
C14H14S3

> <MOLECULAR_WEIGHT>
278.45

> <EXACT_MASS>
278.025763973

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.630961167107642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dibenzyltrisulfane

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.341951975000001

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
82.07260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenzyltrisulfane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249077
     RDKit          3D
Benzyl trisulfide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -6.1579    0.2722    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179   -0.5044   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -0.6031   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    0.0836   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -0.0199   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -1.3801   -1.0960 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -1.5123   -2.2195 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.3714   -1.4107 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -1.3185   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -0.5279    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.2031    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    0.9682    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238    1.0109    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.2861    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.4776   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    0.8503    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    0.9574    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0639    0.3628    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172   -1.0293   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -1.2160   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.1270   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    0.9213   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -1.6056    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -2.2627   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    0.1808    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    1.5166    2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934    1.6114    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    0.3488   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -1.0334   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    1.3937    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0956    1.5619    1.8912 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.667  -1.540   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       4.001  -2.310   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       5.335  -1.540   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    1   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0249077
HETATM    1  C1  UNL     1      -6.158   0.272   0.572  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.118  -0.504  -0.564  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.951  -0.603  -1.291  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.833   0.084  -0.866  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.597  -0.020  -1.635  1.00  0.00           C  
HETATM    6  S1  UNL     1      -1.538  -1.380  -1.096  1.00  0.00           S  
HETATM    7  S2  UNL     1       0.243  -1.512  -2.219  1.00  0.00           S  
HETATM    8  S3  UNL     1       1.823  -0.371  -1.411  1.00  0.00           S  
HETATM    9  C6  UNL     1       2.810  -1.318  -0.223  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.908  -0.528   0.339  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.695   0.203   1.490  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.673   0.968   2.079  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.924   1.011   1.497  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.155   0.286   0.346  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.153  -0.478  -0.228  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.874   0.850   0.256  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.026   0.957   0.988  1.00  0.00           C  
HETATM   18  H1  UNL     1      -7.064   0.363   1.157  1.00  0.00           H  
HETATM   19  H2  UNL     1      -7.017  -1.029  -0.866  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.944  -1.216  -2.175  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.796  -0.127  -2.723  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.000   0.921  -1.525  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.129  -1.606   0.607  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.151  -2.263  -0.701  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.711   0.181   1.964  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.427   1.517   2.986  1.00  0.00           H  
HETATM   27  H10 UNL     1       6.693   1.611   1.958  1.00  0.00           H  
HETATM   28  H11 UNL     1       7.156   0.349  -0.078  1.00  0.00           H  
HETATM   29  H12 UNL     1       5.366  -1.033  -1.130  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.004   1.394   0.600  1.00  0.00           H  
HETATM   31  H14 UNL     1      -5.096   1.562   1.891  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4    4   20
CONECT    4    5   16
CONECT    5    6   21   22
CONECT    6    7
CONECT    7    8
CONECT    8    9
CONECT    9   10   23   24
CONECT   10   11   11   15
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   29
CONECT   16   17   17   30
CONECT   17   31
END

HMDB0249077
     RDKit          3D
Benzyl trisulfide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -6.1579    0.2722    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179   -0.5044   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -0.6031   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    0.0836   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -0.0199   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -1.3801   -1.0960 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -1.5123   -2.2195 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.3714   -1.4107 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -1.3185   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -0.5279    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.2031    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    0.9682    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238    1.0109    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.2861    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.4776   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    0.8503    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    0.9574    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0639    0.3628    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172   -1.0293   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -1.2160   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.1270   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    0.9213   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -1.6056    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -2.2627   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    0.1808    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    1.5166    2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934    1.6114    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    0.3488   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -1.0334   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    1.3937    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0956    1.5619    1.8912 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzyl trisulphide	Generator
Dibenzyl trisulfide	MeSH
Dibenzyltrisulphane	Generator

Chemical Formula

C₁₄H₁₄S₃

Average Molecular Weight

278.45

Monoisotopic Molecular Weight

278.025763973

IUPAC Name

dibenzyltrisulfane

Traditional Name

dibenzyltrisulfane

CAS Registry Number

Not Available

SMILES

C(SSSCC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H14S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

UXDMWYANCHMSJX-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic trisulfide
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.36	ALOGPS
logP	5.34	ChemAxon
logS	-5.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.07 m³·mol⁻¹	ChemAxon
Polarizability	30.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.234	30932474
DeepCCS	[M-H]-	152.876	30932474
DeepCCS	[M-2H]-	185.974	30932474
DeepCCS	[M+Na]+	161.447	30932474
AllCCS	[M+H]+	162.1	32859911
AllCCS	[M+H-H2O]+	158.8	32859911
AllCCS	[M+NH4]+	165.1	32859911
AllCCS	[M+Na]+	166.0	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	144.9	32859911
AllCCS	[M+HCOO]-	144.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzyl trisulfide	C(SSSCC1=CC=CC=C1)C1=CC=CC=C1	2945.8	Standard polar	33892256
Benzyl trisulfide	C(SSSCC1=CC=CC=C1)C1=CC=CC=C1	2248.9	Standard non polar	33892256
Benzyl trisulfide	C(SSSCC1=CC=CC=C1)C1=CC=CC=C1	2346.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl trisulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-ce4803e9e4fbbb51a1ff	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl trisulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl trisulfide 10V, Positive-QTOF	splash10-004i-4390000000-e8a42ce1159ed6dbe2d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl trisulfide 20V, Positive-QTOF	splash10-00dl-8900000000-ddc480c61da9a3011a1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl trisulfide 40V, Positive-QTOF	splash10-002f-9200000000-4bcb8796fc16de8acae7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl trisulfide 10V, Negative-QTOF	splash10-0ufr-1940000000-ee7b37b65b3a6225dbde	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl trisulfide 20V, Negative-QTOF	splash10-00di-2900000000-8f70c7005501395e1d10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl trisulfide 40V, Negative-QTOF	splash10-0uk9-4900000000-3c114dddc98248e6837a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00037047

Chemspider ID

109506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122842

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Benzyl trisulfide (HMDB0249077)

MOL for HMDB0249077 (Benzyl trisulfide)

3D MOL for HMDB0249077 (Benzyl trisulfide)

3D SDF for HMDB0249077 (Benzyl trisulfide)

3D-SDF for HMDB0249077 (Benzyl trisulfide)

PDB for HMDB0249077 (Benzyl trisulfide)

3D PDB for HMDB0249077 (Benzyl trisulfide)

SMILES for HMDB0249077 (Benzyl trisulfide)

INCHI for HMDB0249077 (Benzyl trisulfide)

Structure for HMDB0249077 (Benzyl trisulfide)

3D Structure for HMDB0249077 (Benzyl trisulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra