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Showing metabocard for 2,2'-Bifuran (HMDB0245350)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:25:44 UTC
Update Date2021-09-26 22:53:47 UTC
HMDB IDHMDB0245350
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2'-Bifuran
Description2,2'-bifuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 2,2'-bifuran. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2'-bifuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2'-Bifuran 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 HMDB0245350 (2,2'-Bifuran)


  Mrv1652309112100262D          

 10 11  0  0  0  0            999 V2000
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  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
  6 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245350 (2,2'-Bifuran)

HMDB0245350
     RDKit          3D
2,2'-Bifuran
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.8797   -0.0997    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    0.9549    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.1043    0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.2397    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    0.1340    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.7722   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.5337   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.5283    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    0.8766    0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -0.5662   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -0.4765   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    1.5599    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.5367   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.0150   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.9946    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.3922   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  2  0
 10  1  1  0
  9  5  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
Download

3D SDF for HMDB0245350 (2,2'-Bifuran)


  Mrv1652309112100262D          

 10 11  0  0  0  0            999 V2000
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  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
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245350

> <DATABASE_NAME>
hmdb

> <SMILES>
O1C=CC=C1C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H

> <INCHI_KEY>
UDHZFLBMZZVHRA-UHFFFAOYSA-N

> <FORMULA>
C8H6O2

> <MOLECULAR_WEIGHT>
134.134

> <EXACT_MASS>
134.036779433

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.579445866061734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2'-bifuran

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.7409644659999999

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.667654844910197

> <JCHEM_POLAR_SURFACE_AREA>
26.28

> <JCHEM_REFRACTIVITY>
35.976

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2'-bifuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245350 (2,2'-Bifuran)

HMDB0245350
     RDKit          3D
2,2'-Bifuran
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.8797   -0.0997    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    0.9549    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.1043    0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.2397    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    0.1340    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.7722   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.5337   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.5283    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    0.8766    0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -0.5662   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -0.4765   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    1.5599    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.5367   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.0150   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.9946    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.3922   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  2  0
 10  1  1  0
  9  5  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0245350 (2,2'-Bifuran)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.099  -2.782   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.345  -1.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.591  -2.782   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.099   0.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.575   2.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.115   2.033   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.591   0.569   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0245350 (2,2'-Bifuran)

COMPND    HMDB0245350
HETATM    1  C1  UNL     1      -2.880  -0.100   0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.642   0.955   0.906  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.321   1.104   0.974  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.722   0.240   0.237  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.740   0.134   0.090  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.440  -0.772  -0.685  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.785  -0.534  -0.544  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.871   0.528   0.328  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.653   0.877   0.665  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.649  -0.566  -0.389  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.859  -0.477  -0.224  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.367   1.560   1.434  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.992  -1.537  -1.297  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.644  -1.015  -0.976  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.810   0.995   0.674  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.495  -1.392  -1.076  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4
CONECT    4    5   10   10
CONECT    5    6    6    9
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT   10   16
END
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SMILES for HMDB0245350 (2,2'-Bifuran)

O1C=CC=C1C1=CC=CO1
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INCHI for HMDB0245350 (2,2'-Bifuran)

InChI=1S/C8H6O2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H6O2
Average Molecular Weight134.134
Monoisotopic Molecular Weight134.036779433
IUPAC Name2,2'-bifuran
Traditional Name2,2'-bifuran
CAS Registry NumberNot Available
SMILES
O1C=CC=C1C1=CC=CO1
InChI Identifier
InChI=1S/C8H6O2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H
InChI KeyUDHZFLBMZZVHRA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP2.29ALOGPS
logP1.74ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.98 m³·mol⁻¹ChemAxon
Polarizability13.58 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+131.11530932474
DeepCCS[M-H]-128.82530932474
DeepCCS[M-2H]-164.66530932474
DeepCCS[M+Na]+139.38930932474
AllCCS[M+H]+124.632859911
AllCCS[M+H-H2O]+119.532859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.832859911
AllCCS[M-H]-121.332859911
AllCCS[M+Na-2H]-122.332859911
AllCCS[M+HCOO]-123.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2'-BifuranO1C=CC=C1C1=CC=CO11629.5Standard polar33892256
2,2'-BifuranO1C=CC=C1C1=CC=CO11074.2Standard non polar33892256
2,2'-BifuranO1C=CC=C1C1=CC=CO11025.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2'-Bifuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-3900000000-3d700065a3a74c5cbd742021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2'-Bifuran 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 - 2,2'-Bifuran 10V, Positive-QTOFsplash10-000i-0900000000-4d1be01d9cd4e480364a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Bifuran 20V, Positive-QTOFsplash10-000i-1900000000-2f35dd0cbe7eeafb704f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Bifuran 40V, Positive-QTOFsplash10-07e0-9300000000-983b05edbc10f685d7dc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Bifuran 10V, Negative-QTOFsplash10-001i-0900000000-91ef080a1daaff2553582021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Bifuran 20V, Negative-QTOFsplash10-001i-0900000000-319b6c42f1d5a260fea22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Bifuran 40V, Negative-QTOFsplash10-07vu-9600000000-a2214abd1a76924ccc2e2021-10-12Wishart 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 ID72261
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80006
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 ]