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Showing metabocard for Fuberidazole (HMDB0341317)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:22:36 UTC
Update Date2022-09-22 18:34:47 UTC
HMDB IDHMDB0341317
Secondary Accession NumbersNone
Metabolite Identification
Common NameFuberidazole
Descriptionfuberidazole, also known as bay 33172, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). A ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. fuberidazole is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341317 (Fuberidazole)

  Mrv1572004191601212D          

 14 16  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
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3D MOL for HMDB0341317 (Fuberidazole)

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3D SDF for HMDB0341317 (Fuberidazole)
  Mrv1572004191601212D          

 14 16  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341317

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C2=CC=CC=C2N=C1C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)

> <INCHI_KEY>
UYJUZNLFJAWNEZ-UHFFFAOYSA-N

> <FORMULA>
C11H8N2O

> <MOLECULAR_WEIGHT>
184.198

> <EXACT_MASS>
184.063662886

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.674123502301487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(furan-2-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.3445208923333327

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.105019329144007

> <JCHEM_PKA_STRONGEST_BASIC>
3.929697940349143

> <JCHEM_POLAR_SURFACE_AREA>
41.82

> <JCHEM_REFRACTIVITY>
62.46099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(furan-2-yl)-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341317 (Fuberidazole)
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PDB for HMDB0341317 (Fuberidazole)
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       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.689   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.225   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.689   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -1.225   4.089   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    6    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   14                                                       
CONECT    8    4    9   12                                                  
CONECT    9    5    8   13                                                  
CONECT   10    6   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12    8   11                                                       
CONECT   13    9   11                                                       
CONECT   14    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

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3D PDB for HMDB0341317 (Fuberidazole)
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SMILES for HMDB0341317 (Fuberidazole)
N1C2=CC=CC=C2N=C1C1=CC=CO1
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INCHI for HMDB0341317 (Fuberidazole)
InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2'-Furyl)-benzimidazoleChEBI
2-(2-Furanyl)-1H-benzimidazoleChEBI
2-(2-Furyl)benzimidazoleChEBI
2-(Furan-2-yl)-benzimidazoleChEBI
BAY 33172ChEBI
Bayer 33172ChEBI
FuberidatolChEBI
FuberidazolChEBI
FubridazoleChEBI
FuridazolChEBI
FuridazoleChEBI
FuberidazoleMeSH
Chemical FormulaC11H8N2O
Average Molecular Weight184.198
Monoisotopic Molecular Weight184.063662886
IUPAC Name2-(furan-2-yl)-1H-1,3-benzodiazole
Traditional Name2-(furan-2-yl)-1H-1,3-benzodiazole
CAS Registry NumberNot Available
SMILES
N1C2=CC=CC=C2N=C1C1=CC=CO1
InChI Identifier
InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)
InChI KeyUYJUZNLFJAWNEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzimidazoles  
Sub ClassNot Available
Direct ParentBenzimidazoles  
Alternative Parents
Substituents
  • Benzimidazole
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Furan
    • 

  • Azole
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fuberidazole  10V, Positive-QTOFsplash10-000i-0900000000-bde932ec674622762e122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fuberidazole  20V, Positive-QTOFsplash10-000i-0900000000-3ed65a88c74652bbf6232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fuberidazole  40V, Positive-QTOFsplash10-014i-9700000000-5b4924f8240e31511bad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fuberidazole  10V, Negative-QTOFsplash10-001i-0900000000-ae4dea7b42db627dfc6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fuberidazole  20V, Negative-QTOFsplash10-001i-0900000000-efa853aab0d8bc701e642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fuberidazole  40V, Negative-QTOFsplash10-0udi-4900000000-b8f6fc9e01ad01aed66b2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
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 IDC18737  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFuberidazole  
METLIN IDNot Available
PubChem Compound19756  
PDB IDNot Available
ChEBI ID81926  
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]