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Showing metabocard for 4'-(Imidazol-1-yl)acetophenone (HMDB0244282)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:27:03 UTC
Update Date2021-09-26 22:51:55 UTC
HMDB IDHMDB0244282
Secondary Accession NumbersNone
Metabolite Identification
Common Name4'-(Imidazol-1-yl)acetophenone
Description4'-(Imidazol-1-yl)acetophenone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 4'-(Imidazol-1-yl)acetophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4'-(imidazol-1-yl)acetophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4'-(Imidazol-1-yl)acetophenone 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 HMDB0244282 (4'-(Imidazol-1-yl)acetophenone)


  Mrv1652309102123272D          

 14 15  0  0  0  0            999 V2000
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
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3D MOL for HMDB0244282 (4'-(Imidazol-1-yl)acetophenone)

HMDB0244282
     RDKit          3D
4'-(Imidazol-1-yl)acetophenone
 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.2307    0.0791   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    0.1149    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    0.1637    2.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    0.0972    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.1318    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    0.1145    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    0.0615   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    0.0416   -0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    0.4149    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.2128   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.2919   -1.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -0.3856   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.0267   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0445   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.3204    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -0.5277   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    1.1067   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    0.1733    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.1416    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    0.8101    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    0.3965   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.7571   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.0160   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    0.0174   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 13  1  0
 13 14  2  0
 14  4  1  0
 12  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0244282 (4'-(Imidazol-1-yl)acetophenone)


  Mrv1652309102123272D          

 14 15  0  0  0  0            999 V2000
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244282

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3

> <INCHI_KEY>
GAIQQJIMVVUTQN-UHFFFAOYSA-N

> <FORMULA>
C11H10N2O

> <MOLECULAR_WEIGHT>
186.214

> <EXACT_MASS>
186.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.82013572311051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-one

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.2940578259999997

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.48428337001443

> <JCHEM_PKA_STRONGEST_BASIC>
6.4319137381814935

> <JCHEM_POLAR_SURFACE_AREA>
34.89

> <JCHEM_REFRACTIVITY>
64.4092

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(imidazol-1-yl)phenyl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244282 (4'-(Imidazol-1-yl)acetophenone)

HMDB0244282
     RDKit          3D
4'-(Imidazol-1-yl)acetophenone
 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.2307    0.0791   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    0.1149    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    0.1637    2.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    0.0972    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.1318    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    0.1145    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    0.0615   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    0.0416   -0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    0.4149    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.2128   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.2919   -1.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -0.3856   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.0267   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0445   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.3204    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -0.5277   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    1.1067   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    0.1733    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.1416    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    0.8101    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    0.3965   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.7571   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.0160   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    0.0174   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 13  1  0
 13 14  2  0
 14  4  1  0
 12  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0244282 (4'-(Imidazol-1-yl)acetophenone)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  13.400   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334   6.470   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.564   4.100   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0244282 (4'-(Imidazol-1-yl)acetophenone)

COMPND    HMDB0244282
HETATM    1  C1  UNL     1      -4.231   0.079  -0.088  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.177   0.115   0.929  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.524   0.164   2.138  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.752   0.097   0.623  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.805   0.132   1.601  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.561   0.114   1.298  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.977   0.062  -0.011  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.369   0.042  -0.377  1.00  0.00           N  
HETATM    9  C7  UNL     1       3.424   0.415   0.329  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.549   0.213  -0.438  1.00  0.00           C  
HETATM   11  N2  UNL     1       4.163  -0.292  -1.630  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.830  -0.386  -1.565  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.010   0.027  -0.997  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.349   0.044  -0.682  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.182  -0.320   0.351  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.016  -0.528  -0.967  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.512   1.107  -0.462  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.058   0.173   2.634  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.314   0.142   2.067  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.440   0.810   1.328  1.00  0.00           H  
HETATM   21  H7  UNL     1       5.588   0.397  -0.209  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.200  -0.757  -2.364  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.291  -0.016  -2.057  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.110   0.017  -1.450  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5    5   14
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   13
CONECT    8    9   12
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12
CONECT   12   22
CONECT   13   14   14   23
CONECT   14   24
END
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SMILES for HMDB0244282 (4'-(Imidazol-1-yl)acetophenone)

CC(=O)C1=CC=C(C=C1)N1C=CN=C1
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INCHI for HMDB0244282 (4'-(Imidazol-1-yl)acetophenone)

InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4'-(1-H-Imidazole-1-yl)acetophenoneHMDB
Chemical FormulaC11H10N2O
Average Molecular Weight186.214
Monoisotopic Molecular Weight186.07931295
IUPAC Name1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-one
Traditional Name1-[4-(imidazol-1-yl)phenyl]ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC=C(C=C1)N1C=CN=C1
InChI Identifier
InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3
InChI KeyGAIQQJIMVVUTQN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • 1-phenylimidazole
  • Acetophenone
  • Benzoyl
  • Aryl alkyl ketone
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Benzenoid
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen 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
logP1.48ALOGPS
logP1.29ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.48ChemAxon
pKa (Strongest Basic)6.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity64.41 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings2ChemAxon
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+H]+141.9730932474
DeepCCS[M-H]-139.57530932474
DeepCCS[M-2H]-173.70130932474
DeepCCS[M+Na]+148.22130932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.032859911
AllCCS[M+NH4]+144.632859911
AllCCS[M+Na]+145.732859911
AllCCS[M-H]-143.132859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-143.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4'-(Imidazol-1-yl)acetophenoneCC(=O)C1=CC=C(C=C1)N1C=CN=C12811.7Standard polar33892256
4'-(Imidazol-1-yl)acetophenoneCC(=O)C1=CC=C(C=C1)N1C=CN=C11903.8Standard non polar33892256
4'-(Imidazol-1-yl)acetophenoneCC(=O)C1=CC=C(C=C1)N1C=CN=C11974.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4'-(Imidazol-1-yl)acetophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-2900000000-80984a3d0a083ce45a482021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-(Imidazol-1-yl)acetophenone 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 - 4'-(Imidazol-1-yl)acetophenone 10V, Negative-QTOFsplash10-000i-0900000000-ed8579b3816689242df62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-(Imidazol-1-yl)acetophenone 20V, Negative-QTOFsplash10-000i-0900000000-bfdb7dc2361a3b18588f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-(Imidazol-1-yl)acetophenone 40V, Negative-QTOFsplash10-00kf-4900000000-02d38f7cb9ce49998c332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-(Imidazol-1-yl)acetophenone 10V, Positive-QTOFsplash10-000i-0900000000-e09d74d6ab225fbeff542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-(Imidazol-1-yl)acetophenone 20V, Positive-QTOFsplash10-000i-0900000000-afee39b3e7c4947244212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-(Imidazol-1-yl)acetophenone 40V, Positive-QTOFsplash10-014i-3900000000-cbc535313b2965555d5e2021-10-12Wishart 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 ID74287
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound82316
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 ]