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Showing metabocard for Dibenzofuran (HMDB0251164)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:28:12 UTC
Update Date2021-09-26 23:03:01 UTC
HMDB IDHMDB0251164
Secondary Accession NumbersNone
Metabolite Identification
Common NameDibenzofuran
Descriptiondibenzofuran, also known as diphenylene oxide or DBF, belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. A mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. dibenzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). dibenzofuran is a potentially toxic compound. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dibenzofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dibenzofuran 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 HMDB0251164 (Dibenzofuran)


  Mrv1652304272019032D          

 13 15  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251164 (Dibenzofuran)

HMDB0251164
     RDKit          3D
Dibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.3977    0.0945   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -1.0368    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -1.2243    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -0.2856    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.8529   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    1.0177   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.5713   -0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    0.9943   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    1.3087   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    0.5043   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -0.6691    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -1.0009    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -0.1721    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    0.2499   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -1.7720    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.0883    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    1.9093   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    2.2326   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.7753   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -1.3547    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -1.9070    1.1045 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 HMDB0251164 (Dibenzofuran)


  Mrv1652304272019032D          

 13 15  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251164

> <DATABASE_NAME>
hmdb

> <SMILES>
O1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

> <INCHI_KEY>
TXCDCPKCNAJMEE-UHFFFAOYSA-N

> <FORMULA>
C12H8O

> <MOLECULAR_WEIGHT>
168.1913

> <EXACT_MASS>
168.057514878

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.354862981127845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.1512470969999997

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9631584571676832

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
51.22680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251164 (Dibenzofuran)

HMDB0251164
     RDKit          3D
Dibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.3977    0.0945   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -1.0368    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -1.2243    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -0.2856    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.8529   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    1.0177   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.5713   -0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    0.9943   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    1.3087   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    0.5043   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -0.6691    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -1.0009    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -0.1721    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    0.2499   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -1.7720    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.0883    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    1.9093   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    2.2326   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.7753   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -1.3547    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -1.9070    1.1045 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 HMDB0251164 (Dibenzofuran)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.885   4.915   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.292   4.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.640   4.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.453   2.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.800   2.478   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.207   1.852   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.046   0.320   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    7    9   13                                                  
CONECT   12    8   10   13                                                  
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END
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3D PDB for HMDB0251164 (Dibenzofuran)

COMPND    HMDB0251164
HETATM    1  C1  UNL     1      -3.398   0.095  -0.192  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.949  -1.037   0.448  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.596  -1.224   0.607  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.675  -0.286   0.129  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.120   0.853  -0.515  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.488   1.018  -0.662  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.081   1.571  -0.867  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.045   0.994  -0.504  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.383   1.309  -0.621  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.393   0.504  -0.137  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.030  -0.669   0.493  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.685  -1.001   0.620  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.699  -0.172   0.123  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.479   0.250  -0.322  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.642  -1.772   0.824  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.168  -2.088   1.100  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.840   1.909  -1.167  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.642   2.233  -1.118  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.446   0.775  -0.243  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.752  -1.355   0.899  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.361  -1.907   1.105  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 HMDB0251164 (Dibenzofuran)

O1C2=CC=CC=C2C2=CC=CC=C12
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INCHI for HMDB0251164 (Dibenzofuran)

InChI=1S/C12H8O/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
DBFChEBI
Diphenylene oxideChEBI
Chemical FormulaC12H8O
Average Molecular Weight168.1913
Monoisotopic Molecular Weight168.057514878
IUPAC Name8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
Traditional Name8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
CAS Registry NumberNot Available
SMILES
O1C2=CC=CC=C2C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
InChI KeyTXCDCPKCNAJMEE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassDibenzofurans
Direct ParentDibenzofurans
Alternative Parents
Substituents
  • Dibenzofuran
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP3.92ALOGPS
logP3.15ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.23 m³·mol⁻¹ChemAxon
Polarizability18.35 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-2H]-166.17630932474
DeepCCS[M+Na]+141.71430932474
AllCCS[M+H]+133.732859911
AllCCS[M+H-H2O]+129.032859911
AllCCS[M+NH4]+138.132859911
AllCCS[M+Na]+139.432859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-134.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DibenzofuranO1C2=CC=CC=C2C2=CC=CC=C122321.0Standard polar33892256
DibenzofuranO1C2=CC=CC=C2C2=CC=CC=C121521.3Standard non polar33892256
DibenzofuranO1C2=CC=CC=C2C2=CC=CC=C121540.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dibenzofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0900000000-96f2f32ec1c36319d0ae2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibenzofuran 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 - Dibenzofuran 10V, Positive-QTOFsplash10-014i-0900000000-4b7b77d483b46799d32f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 20V, Positive-QTOFsplash10-014i-0900000000-f37c24a32a750bdfad542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 40V, Positive-QTOFsplash10-014i-1900000000-e67dbd09121f909ceb1d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 10V, Negative-QTOFsplash10-014i-0900000000-6dd913ccbb5aea0de1002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 20V, Negative-QTOFsplash10-014i-0900000000-6dd913ccbb5aea0de1002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 40V, Negative-QTOFsplash10-014i-0900000000-e9e8cb3eb907f1c301192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 10V, Positive-QTOFsplash10-014i-0900000000-625227d32e01bc2d211a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 20V, Positive-QTOFsplash10-014i-0900000000-625227d32e01bc2d211a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 40V, Positive-QTOFsplash10-014i-0900000000-ade2539a1da18100d09f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 10V, Negative-QTOFsplash10-014i-0900000000-806df8264d6d236c47962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 20V, Negative-QTOFsplash10-014i-0900000000-806df8264d6d236c47962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzofuran 40V, Negative-QTOFsplash10-014i-0900000000-69405e1906ed09b28ceb2021-10-12Wishart 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 IDC07729
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDibenzofuran
METLIN IDNot Available
PubChem Compound568
PDB IDNot Available
ChEBI ID28145
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 ]