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Showing metabocard for 1-Benzylimidazole (HMDB0243836)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:03:43 UTC
Update Date2021-09-26 22:51:09 UTC
HMDB IDHMDB0243836
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Benzylimidazole
Description1-Benzylimidazole belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Based on a literature review very few articles have been published on 1-Benzylimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-benzylimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Benzylimidazole 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 HMDB0243836 (1-Benzylimidazole)


  Mrv0541 02231217462D          

 12 13  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  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
  7 12  1  0  0  0  0
M  END
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3D MOL for HMDB0243836 (1-Benzylimidazole)

HMDB0243836
     RDKit          3D
1-Benzylimidazole
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.0918    0.7418   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    1.0740    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.4532    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.4962    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -1.1492    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -0.4091    0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.5666    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    0.9765    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.2142   -0.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.6261   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.8228   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -0.1930   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    1.2104   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    1.8128    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.6888    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -1.2147    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.1768    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    0.9849    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    1.7437    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -1.3650   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.5614   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.4528   -2.3395 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12  1  1  0
 10  6  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0243836 (1-Benzylimidazole)


  Mrv0541 02231217462D          

 12 13  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  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
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243836

> <DATABASE_NAME>
hmdb

> <SMILES>
C(N1C=CN=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2

> <INCHI_KEY>
KKKDZZRICRFGSD-UHFFFAOYSA-N

> <FORMULA>
C10H10N2

> <MOLECULAR_WEIGHT>
158.1998

> <EXACT_MASS>
158.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.067680807524212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzyl-1H-imidazole

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.802924976

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.750873703284838

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
48.52210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzylimidazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243836 (1-Benzylimidazole)

HMDB0243836
     RDKit          3D
1-Benzylimidazole
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.0918    0.7418   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    1.0740    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.4532    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.4962    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -1.1492    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -0.4091    0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.5666    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    0.9765    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.2142   -0.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.6261   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.8228   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -0.1930   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    1.2104   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    1.8128    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.6888    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -1.2147    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.1768    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    0.9849    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    1.7437    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -1.3650   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.5614   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.4528   -2.3395 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12  1  1  0
 10  6  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0243836 (1-Benzylimidazole)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.802  -2.425   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.032  -4.795   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0243836 (1-Benzylimidazole)

COMPND    HMDB0243836
HETATM    1  C1  UNL     1       3.092   0.742  -0.598  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.548   1.074   0.624  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.365   0.453   1.049  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.748  -0.496   0.232  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.505  -1.149   0.689  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.687  -0.409   0.267  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.353   0.567   0.875  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.419   0.976   0.105  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.381   0.214  -0.998  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.335  -0.626  -0.906  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.288  -0.823  -0.977  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.470  -0.193  -1.385  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.999   1.210  -0.936  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.018   1.813   1.272  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.909   0.689   2.001  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.562  -1.215   1.798  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.602  -2.177   0.283  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.091   0.985   1.849  1.00  0.00           H  
HETATM   19  H7  UNL     1      -4.132   1.744   0.336  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.051  -1.365  -1.653  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.787  -1.561  -1.586  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.895  -0.453  -2.340  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4   15
CONECT    4    5   11
CONECT    5    6   16   17
CONECT    6    7   10
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10
CONECT   10   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0243836 (1-Benzylimidazole)

C(N1C=CN=C1)C1=CC=CC=C1
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INCHI for HMDB0243836 (1-Benzylimidazole)

InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-BenzylimidazoleHMDB
Chemical FormulaC10H10N2
Average Molecular Weight158.1998
Monoisotopic Molecular Weight158.08439833
IUPAC Name1-benzyl-1H-imidazole
Traditional Name1-benzylimidazole
CAS Registry NumberNot Available
SMILES
C(N1C=CN=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
InChI KeyKKKDZZRICRFGSD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • Benzenoid
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen 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
logP1.58ALOGPS
logP1.8ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.52 m³·mol⁻¹ChemAxon
Polarizability17.07 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]+131.73630932474
DeepCCS[M-H]-128.94930932474
DeepCCS[M-2H]-165.0830932474
DeepCCS[M+Na]+140.38130932474
AllCCS[M+H]+134.132859911
AllCCS[M+H-H2O]+129.432859911
AllCCS[M+NH4]+138.432859911
AllCCS[M+Na]+139.732859911
AllCCS[M-H]-135.432859911
AllCCS[M+Na-2H]-136.132859911
AllCCS[M+HCOO]-136.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-BenzylimidazoleC(N1C=CN=C1)C1=CC=CC=C12470.2Standard polar33892256
1-BenzylimidazoleC(N1C=CN=C1)C1=CC=CC=C11499.1Standard non polar33892256
1-BenzylimidazoleC(N1C=CN=C1)C1=CC=CC=C11568.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Benzylimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-e99503ac6cf14b4847f22017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Benzylimidazole 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 - 1-Benzylimidazole LC-ESI-qTof , Positive-QTOFsplash10-0a59-2941000000-3faff0ef96c1702ba8492017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Benzylimidazole , positive-QTOFsplash10-0006-9500000021-54b882fcb3841d682e6b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Benzylimidazole 35V, Positive-QTOFsplash10-0006-9000000000-22bed2fb2278b8648d302021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 10V, Positive-QTOFsplash10-0a4i-2900000000-56069de9806a04104cb02017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 20V, Positive-QTOFsplash10-052f-9500000000-18d1975a46ea90cdbc3b2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 40V, Positive-QTOFsplash10-0006-9000000000-b399ede992eb02e1e7262017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 10V, Negative-QTOFsplash10-0a4i-1900000000-75d4d3c9478535ce97b62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 20V, Negative-QTOFsplash10-066r-9600000000-8980e9f51bb95f2b00ad2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 40V, Negative-QTOFsplash10-014l-9000000000-81b2a1f3ec93151085762017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 10V, Positive-QTOFsplash10-0006-9100000000-e3084539bc36e246fe212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 20V, Positive-QTOFsplash10-0006-9000000000-4dfb35a506121197a6902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 40V, Positive-QTOFsplash10-014i-9000000000-0fedd4ed91faac63970d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 10V, Negative-QTOFsplash10-0a4i-0900000000-935230cc04d215f107572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 20V, Negative-QTOFsplash10-0a4i-0900000000-935230cc04d215f107572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Benzylimidazole 40V, Negative-QTOFsplash10-0ufr-9700000000-405c72467d516e89e3e02021-10-12Wishart 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 IDDB04581
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID70309
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77918
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 ]