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Showing metabocard for Benzimidazole (HMDB0248993)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:27:26 UTC
Update Date2022-09-22 17:44:21 UTC
HMDB IDHMDB0248993
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzimidazole
DescriptionBenzimidazole, also known as 1,3-benzodiazole or 1,3-diazaindene, 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). Benzimidazole is a very strong basic compound (based on its pKa). The 1H-tautomer of benzimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzimidazole 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 HMDB0248993 (Benzimidazole)


  Mrv1652304272018382D          

  9 10  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
    0.4125   -0.7145    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9921    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
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    1.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0248993 (Benzimidazole)

HMDB0248993
     RDKit          3D
Benzimidazole
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.0899   -0.3776    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.9667    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480    1.3748    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    0.4315    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    0.5396   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599   -0.6851   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -1.5624   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -0.9127   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.3086   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.7454    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    1.7103    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    2.4131    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    1.4542    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -0.9318   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -2.3668   -0.0592 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0248993 (Benzimidazole)


  Mrv1652304272018382D          

  9 10  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
    0.4125   -0.7145    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9921    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
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    1.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248993

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)

> <INCHI_KEY>
HYZJCKYKOHLVJF-UHFFFAOYSA-N

> <FORMULA>
C7H6N2

> <MOLECULAR_WEIGHT>
118.1359

> <EXACT_MASS>
118.053098202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.212974585469503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.259503999

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.247718068764053

> <JCHEM_PKA_STRONGEST_BASIC>
5.792095757715238

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
34.9685

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzimidazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248993 (Benzimidazole)

HMDB0248993
     RDKit          3D
Benzimidazole
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.0899   -0.3776    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.9667    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480    1.3748    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    0.4315    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    0.5396   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599   -0.6851   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -1.5624   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -0.9127   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.3086   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.7454    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    1.7103    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    2.4131    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    1.4542    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -0.9318   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -2.3668   -0.0592 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0248993 (Benzimidazole)

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       0.770  -1.334   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.207   1.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.801   2.478   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -3.046   0.320   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5    6                                                       
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0248993 (Benzimidazole)

COMPND    HMDB0248993
HETATM    1  C1  UNL     1      -2.090  -0.378   0.017  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.785   0.967   0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.448   1.375   0.051  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.561   0.431   0.006  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.916   0.540  -0.009  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.460  -0.685  -0.056  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.442  -1.562  -0.071  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.259  -0.913  -0.033  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.061  -1.309  -0.028  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.122  -0.745   0.019  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.559   1.710   0.091  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.208   2.413   0.081  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.387   1.454   0.014  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.533  -0.932  -0.079  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.284  -2.367  -0.059  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4   12
CONECT    4    5    8
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8
CONECT    8    9    9
CONECT    9   15
END
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SMILES for HMDB0248993 (Benzimidazole)

N1C=NC2=CC=CC=C12
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INCHI for HMDB0248993 (Benzimidazole)

InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-BenzodiazoleChEBI
1,3-DiazaindeneChEBI
AzindoleChEBI
BenzoglyoxalineChEBI
HbimChEBI
HbzimChEBI
O-BenzimidazoleChEBI
BenzimidazoleChEBI
Benzimidazole monohydrochlorideMeSH
Benzimidazole mononitrateMeSH
Chemical FormulaC7H6N2
Average Molecular Weight118.1359
Monoisotopic Molecular Weight118.053098202
IUPAC Name1H-1,3-benzodiazole
Traditional Namebenzimidazole
CAS Registry NumberNot Available
SMILES
N1C=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
InChI KeyHYZJCKYKOHLVJF-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
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP1.67ALOGPS
logP1.26ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)12.25ChemAxon
pKa (Strongest Basic)5.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.97 m³·mol⁻¹ChemAxon
Polarizability12.21 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-2H]-155.37830932474
DeepCCS[M+Na]+130.12630932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+128.432859911
AllCCS[M+Na]+129.832859911
AllCCS[M-H]-119.832859911
AllCCS[M+Na-2H]-121.432859911
AllCCS[M+HCOO]-123.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.4335 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.51 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1011.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid319.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid84.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid210.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid166.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid278.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid266.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)564.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid583.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid186.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid624.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid179.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid239.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate511.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA357.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water131.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BenzimidazoleN1C=NC2=CC=CC=C122053.3Standard polar33892256
BenzimidazoleN1C=NC2=CC=CC=C121388.2Standard non polar33892256
BenzimidazoleN1C=NC2=CC=CC=C121438.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzimidazole,1TMS,isomer #1C[Si](C)(C)N1C=NC2=CC=CC=C211564.0Semi standard non polar33892256
Benzimidazole,1TMS,isomer #1C[Si](C)(C)N1C=NC2=CC=CC=C211464.9Standard non polar33892256
Benzimidazole,1TMS,isomer #1C[Si](C)(C)N1C=NC2=CC=CC=C211879.3Standard polar33892256
Benzimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=NC2=CC=CC=C211770.9Semi standard non polar33892256
Benzimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=NC2=CC=CC=C211665.7Standard non polar33892256
Benzimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=NC2=CC=CC=C211993.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzimidazole GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-32b834c70848ea7f14812021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzimidazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole LC-ESI-QQ , negative-QTOFsplash10-014i-0900000000-a748760e317519d35edb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole LC-ESI-QQ , negative-QTOFsplash10-014i-0900000000-237aaedc281a7c6869af2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole LC-ESI-QQ , negative-QTOFsplash10-014i-0900000000-d19bf07c42eb46d0bdc22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole LC-ESI-QQ , negative-QTOFsplash10-014i-3900000000-ec0018fe194a581ffd722017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole LC-ESI-QQ , negative-QTOFsplash10-00kf-9300000000-4dbba5feb460aad641252017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole LC-ESI-QQ , positive-QTOFsplash10-014i-0900000000-ad44ad5a59274045d6112017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole LC-ESI-QQ , positive-QTOFsplash10-014i-0900000000-e13078ed71220f011c2d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole LC-ESI-QQ , positive-QTOFsplash10-014i-4900000000-aaf85c7703530656ac3b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole LC-ESI-QQ , positive-QTOFsplash10-014l-9200000000-db09859cc86d414cc7042017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole LC-ESI-QQ , positive-QTOFsplash10-014i-9000000000-ec3b4c31062d629a0e892017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole ESI-ITFT , positive-QTOFsplash10-014i-0900000000-c202fec2faf3ae48abc52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole ESI-ITFT , positive-QTOFsplash10-014i-0900000000-52d1a9a5355bc378ce3a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole ESI-ITFT , positive-QTOFsplash10-014i-0900000000-16431851c6c511b8d4162017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole ESI-ITFT , positive-QTOFsplash10-014i-0900000000-966741cba5b2d1aca7002017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole ESI-ITFT , positive-QTOFsplash10-014i-0900000000-617c630f2de78c87d1302017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole ESI-ITFT , positive-QTOFsplash10-014i-0900000000-4ca0c3738d04b209f4612017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole ESI-ITFT , positive-QTOFsplash10-014i-2900000000-3fd0f394d6fe39aaae0a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole ESI-ITFT , positive-QTOFsplash10-014i-5900000000-82aeab4fa1e6b14e1abd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzimidazole ESI-ITFT , positive-QTOFsplash10-014l-9500000000-4db723cb3bf3c8c453d92017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzimidazole 10V, Positive-QTOFsplash10-014i-0900000000-ab27ee23aeb68d321e422016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzimidazole 20V, Positive-QTOFsplash10-014i-1900000000-330df0f86f917285f0112016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzimidazole 40V, Positive-QTOFsplash10-014i-7900000000-dcc19ff1ab06593e63ba2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzimidazole 10V, Negative-QTOFsplash10-014i-0900000000-83a328793b3b48ec48f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzimidazole 20V, Negative-QTOFsplash10-014i-0900000000-83a328793b3b48ec48f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzimidazole 40V, Negative-QTOFsplash10-014i-1900000000-7c7647343faced64607b2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02962
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02009
BioCyc IDBENZIMIDAZOLE
BiGG IDNot Available
Wikipedia LinkBenzimidazole
METLIN IDNot Available
PubChem Compound5798
PDB IDNot Available
ChEBI ID41275
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 ]