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Showing metabocard for Tetrasul (HMDB0258931)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:46:23 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0258931
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetrasul
DescriptionTetrasul belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. Based on a literature review very few articles have been published on Tetrasul. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrasul is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrasul 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258931 (Tetrasul)


  Mrv1572004191602142D          

 17 18  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258931 (Tetrasul)

HMDB0258931
     RDKit          3D
TETRASUL
 23 24  0  0  0  0  0  0  0  0999 V2000
   -5.1744    1.3059    1.0295 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    0.5710    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -0.5303    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -1.1174    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.6282   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -1.4072   -1.2475 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   -0.6509   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.1902    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -0.6274    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488   -1.3020    2.8898 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    0.4717    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.1820    1.6046 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    1.0010   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    0.4478   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    1.1120   -2.5521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.4821   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    1.0961   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.9098    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -1.9917    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -2.0521    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    1.8657   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    0.9070   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    1.9649   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
 14  7  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
 13 21  1  0
 16 22  1  0
 17 23  1  0
M  END
Download

3D SDF for HMDB0258931 (Tetrasul)


  Mrv1572004191602142D          

 17 18  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258931

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(SC2=C(Cl)C=C(Cl)C(Cl)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H

> <INCHI_KEY>
QUWSDLYBOVGOCW-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl4S

> <MOLECULAR_WEIGHT>
324.04

> <EXACT_MASS>
321.8944322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
29.573434225504858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-[(4-chlorophenyl)sulfanyl]benzene

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
6.578173985

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
77.9613

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasul

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0258931 (Tetrasul)

HMDB0258931
     RDKit          3D
TETRASUL
 23 24  0  0  0  0  0  0  0  0999 V2000
   -5.1744    1.3059    1.0295 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    0.5710    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -0.5303    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -1.1174    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.6282   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -1.4072   -1.2475 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   -0.6509   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.1902    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -0.6274    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488   -1.3020    2.8898 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    0.4717    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.1820    1.6046 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    1.0010   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    0.4478   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    1.1120   -2.5521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.4821   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    1.0961   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.9098    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -1.9917    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -2.0521    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    1.8657   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    0.9070   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    1.9649   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
 14  7  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
 13 21  1  0
 16 22  1  0
 17 23  1  0
M  END
Download

PDB for HMDB0258931 (Tetrasul)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   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  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       4.001  11.550   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       1.334  13.090   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       1.334   6.930   0.000  0.00  0.00          Cl+0
HETATM   17  S   UNK     0      -1.334   8.470   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    9   11                                                       
CONECT    6   10   12                                                       
CONECT    7    1    2   13                                                  
CONECT    8    3    4   17                                                  
CONECT    9    5   10   14                                                  
CONECT   10    6    9   15                                                  
CONECT   11    5   12   16                                                  
CONECT   12    6   11   17                                                  
CONECT   13    7                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0258931 (Tetrasul)

COMPND    HMDB0258931
HETATM    1 CL1  UNL     1      -5.174   1.306   1.030  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.707   0.571   0.375  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.185  -0.530   0.998  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.040  -1.117   0.501  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.388  -0.628  -0.621  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.095  -1.407  -1.247  1.00  0.00           S  
HETATM    7  C5  UNL     1       1.498  -0.651  -0.455  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.970  -1.190   0.746  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.055  -0.627   1.384  1.00  0.00           C  
HETATM   10 CL2  UNL     1       3.649  -1.302   2.890  1.00  0.00          CL  
HETATM   11  C8  UNL     1       3.643   0.472   0.793  1.00  0.00           C  
HETATM   12 CL3  UNL     1       5.018   1.182   1.605  1.00  0.00          CL  
HETATM   13  C9  UNL     1       3.174   1.001  -0.393  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.088   0.448  -1.042  1.00  0.00           C  
HETATM   15 CL4  UNL     1       1.483   1.112  -2.552  1.00  0.00          CL  
HETATM   16  C11 UNL     1      -1.945   0.482  -1.221  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.097   1.096  -0.745  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.694  -0.910   1.873  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.615  -1.992   0.987  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.489  -2.052   1.185  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.650   1.866  -0.841  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.472   0.907  -2.108  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.494   1.965  -1.251  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   17
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   16
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   20
CONECT    9   10   11   11
CONECT   11   12   13
CONECT   13   14   14   21
CONECT   14   15
CONECT   16   17   17   22
CONECT   17   23
END
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SMILES for HMDB0258931 (Tetrasul)

ClC1=CC=C(SC2=C(Cl)C=C(Cl)C(Cl)=C2)C=C1
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INCHI for HMDB0258931 (Tetrasul)

InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
TetrasulMeSH
4-Chlorophenyl-2,4,5-trichlorophenylsulfideMeSH
1,2,4-Trichloro-5-[(4-chlorophenyl)sulphanyl]benzeneGenerator
Chemical FormulaC12H6Cl4S
Average Molecular Weight324.04
Monoisotopic Molecular Weight321.8944322
IUPAC Name1,2,4-trichloro-5-[(4-chlorophenyl)sulfanyl]benzene
Traditional Nametetrasul
CAS Registry NumberNot Available
SMILES
ClC1=CC=C(SC2=C(Cl)C=C(Cl)C(Cl)=C2)C=C1
InChI Identifier
InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
InChI KeyQUWSDLYBOVGOCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentDiarylthioethers
Alternative Parents
Substituents
  • Diarylthioether
  • Thiophenol ether
  • Halobenzene
  • Chlorobenzene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.55ALOGPS
logP6.58ChemAxon
logS-7.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.96 m³·mol⁻¹ChemAxon
Polarizability29.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.22630932474
DeepCCS[M-H]-162.86830932474
DeepCCS[M-2H]-195.75430932474
DeepCCS[M+Na]+171.31930932474
AllCCS[M+H]+156.932859911
AllCCS[M+H-H2O]+153.632859911
AllCCS[M+NH4]+159.932859911
AllCCS[M+Na]+160.832859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-127.432859911
AllCCS[M+HCOO]-126.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TETRASULClC1=CC=C(SC2=C(Cl)C=C(Cl)C(Cl)=C2)C=C13096.4Standard polar33892256
TETRASULClC1=CC=C(SC2=C(Cl)C=C(Cl)C(Cl)=C2)C=C12232.1Standard non polar33892256
TETRASULClC1=CC=C(SC2=C(Cl)C=C(Cl)C(Cl)=C2)C=C12282.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetrasul GC-MS (Non-derivatized) - 70eV, Positivesplash10-0229-3498000000-b70fb18cba51dc3302ed2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrasul 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 - Tetrasul 10V, Positive-QTOFsplash10-00di-0009000000-48be285f85b13aa252f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrasul 20V, Positive-QTOFsplash10-00di-0009000000-3b9676ac12fa83c2773d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrasul 40V, Positive-QTOFsplash10-00di-0069000000-ef685a5f11f338a59b742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrasul 10V, Negative-QTOFsplash10-00di-0009000000-8a2ec4f991435f74c62b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrasul 20V, Negative-QTOFsplash10-00di-0009000000-e6a15e8408dc2e00b05e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrasul 40V, Negative-QTOFsplash10-00di-1129000000-dbb013ec522b6d64bedd2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB12838
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00054966
Chemspider ID15822
KEGG Compound IDC19032
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]