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Showing metabocard for Dibenzothiophene (HMDB0251165)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:28:16 UTC
Update Date2021-09-26 23:03:01 UTC
HMDB IDHMDB0251165
Secondary Accession NumbersNone
Metabolite Identification
Common NameDibenzothiophene
Descriptiondibenzothiophene, also known as alpha-thiafluorene or diphenylene sulfide, belongs to the class of organic compounds known as dibenzothiophenes. These are organic heterocyclic compounds with a structure containing a dibenzothiophene moiety, made up of two benzene rings fused to a central thiophene ring. dibenzothiophene is possibly neutral. A mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dibenzothiophene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dibenzothiophene 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 HMDB0251165 (Dibenzothiophene)


  Mrv1533004171513442D          

 13 15  0  0  0  0            999 V2000
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  8 13  2  0  0  0  0
M  END
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3D MOL for HMDB0251165 (Dibenzothiophene)

HMDB0251165
     RDKit          3D
Dibenzothiophene
 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.5181   -0.1978    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.8574    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    1.0057    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.0540    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.9807   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -1.1310   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -1.9198   -1.1390 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.9659   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -1.0806   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.1338   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    0.9162    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    1.0065    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.0635    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -0.3165    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    1.5766    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.8703    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -1.9956   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -1.9394   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -0.2384   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.6852    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.8643    1.1270 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  1  1  0
 13  8  1  0
 13  4  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  6 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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3D SDF for HMDB0251165 (Dibenzothiophene)


  Mrv1533004171513442D          

 13 15  0  0  0  0            999 V2000
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  8 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251165

> <DATABASE_NAME>
hmdb

> <SMILES>
S1C2=C(C=CC=C2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

> <INCHI_KEY>
IYYZUPMFVPLQIF-UHFFFAOYSA-N

> <FORMULA>
C12H8S

> <MOLECULAR_WEIGHT>
184.26

> <EXACT_MASS>
184.034671432

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
20.1277828609257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.944853455666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
55.63240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenzothiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251165 (Dibenzothiophene)

HMDB0251165
     RDKit          3D
Dibenzothiophene
 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.5181   -0.1978    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.8574    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    1.0057    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.0540    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.9807   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -1.1310   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -1.9198   -1.1390 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.9659   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -1.0806   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.1338   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    0.9162    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    1.0065    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.0635    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -0.3165    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    1.5766    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.8703    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -1.9956   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -1.9394   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -0.2384   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.6852    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.8643    1.1270 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  1  1  0
 13  8  1  0
 13  4  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  6 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0251165 (Dibenzothiophene)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       3.610  -1.280   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END
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3D PDB for HMDB0251165 (Dibenzothiophene)

COMPND    HMDB0251165
HETATM    1  C1  UNL     1      -3.518  -0.198   0.109  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.878   0.857   0.726  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.518   1.006   0.744  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.680   0.054   0.113  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.325  -0.981  -0.491  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.722  -1.131  -0.509  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.038  -1.920  -1.139  1.00  0.00           S  
HETATM    8  C7  UNL     1       1.274  -0.966  -0.621  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.668  -1.081  -0.767  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.504  -0.134  -0.228  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.937   0.916   0.450  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.581   1.006   0.579  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.680   0.063   0.045  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.585  -0.317   0.093  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.542   1.577   1.205  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.118   1.870   1.256  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.098  -1.996  -1.022  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.002  -1.939  -1.314  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.565  -0.238  -0.349  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.592   1.685   0.889  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.219   1.864   1.127  1.00  0.00           H  
CONECT    1    2    2    6   14
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   13
CONECT    5    6    6    7
CONECT    6   17
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12   20
CONECT   12   13   13   21
END
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SMILES for HMDB0251165 (Dibenzothiophene)

S1C2=C(C=CC=C2)C2=C1C=CC=C2
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INCHI for HMDB0251165 (Dibenzothiophene)

InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
9-ThiafluoreneChEBI
[1,1'-Biphenyl]-2,2'-diyl sulfideChEBI
alpha-ThiafluoreneChEBI
Diphenylene sulfideChEBI
[1,1'-Biphenyl]-2,2'-diyl sulphideGenerator
a-ThiafluoreneGenerator
Α-thiafluoreneGenerator
Diphenylene sulphideGenerator
Chemical FormulaC12H8S
Average Molecular Weight184.26
Monoisotopic Molecular Weight184.034671432
IUPAC Name8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene
Traditional Namedibenzothiophene
CAS Registry NumberNot Available
SMILES
S1C2=C(C=CC=C2)C2=C1C=CC=C2
InChI Identifier
InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
InChI KeyIYYZUPMFVPLQIF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzothiophenes. These are organic heterocyclic compounds with a structure containing a dibenzothiophene moiety, made up of two benzene rings fused to a central thiophene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiophenes
Sub ClassDibenzothiophenes
Direct ParentDibenzothiophenes
Alternative Parents
Substituents
  • Dibenzothiophene
  • 1-benzothiophene
  • Benzenoid
  • Heteroaromatic compound
  • Thiophene
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP4.38ALOGPS
logP3.94ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.63 m³·mol⁻¹ChemAxon
Polarizability20.13 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.42330932474
DeepCCS[M-H]-131.96530932474
DeepCCS[M-2H]-167.45730932474
DeepCCS[M+Na]+142.39730932474
AllCCS[M+H]+136.132859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+140.332859911
AllCCS[M+Na]+141.532859911
AllCCS[M-H]-136.532859911
AllCCS[M+Na-2H]-136.332859911
AllCCS[M+HCOO]-136.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DibenzothiopheneS1C2=C(C=CC=C2)C2=C1C=CC=C22489.6Standard polar33892256
DibenzothiopheneS1C2=C(C=CC=C2)C2=C1C=CC=C21736.7Standard non polar33892256
DibenzothiopheneS1C2=C(C=CC=C2)C2=C1C=CC=C21792.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dibenzothiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0900000000-e11876ce28a2b746688c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibenzothiophene 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 - Dibenzothiophene 10V, Positive-QTOFsplash10-000i-0900000000-a2b460f9484f1d9381ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 20V, Positive-QTOFsplash10-000i-0900000000-a2b460f9484f1d9381ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 40V, Positive-QTOFsplash10-000i-0900000000-2e467de966a19304ebfe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 10V, Negative-QTOFsplash10-001i-0900000000-a31cb3066b5ea529fa5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 20V, Negative-QTOFsplash10-001i-0900000000-8f826c817e51e7930e2f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 40V, Negative-QTOFsplash10-001i-0900000000-427bab9bdfa5d375177f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 10V, Positive-QTOFsplash10-000i-0900000000-c7817066194442d62b6b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 20V, Positive-QTOFsplash10-000i-0900000000-c7817066194442d62b6b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 40V, Positive-QTOFsplash10-000i-0900000000-c7e68908e6eca68479c92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 10V, Negative-QTOFsplash10-001i-0900000000-bc46e7d0ce59465509172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 20V, Negative-QTOFsplash10-001i-0900000000-bc46e7d0ce59465509172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzothiophene 40V, Negative-QTOFsplash10-001i-0900000000-bc46e7d0ce59465509172021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC20125
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDibenzothiophene
METLIN IDNot Available
PubChem Compound3023
PDB IDNot Available
ChEBI ID23681
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 ]