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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:32:33 UTC

Update Date

2021-09-26 22:53:57 UTC

HMDB ID

HMDB0245477

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4,5-Triphenylimidazole

Description

2,4,5-Triphenylimidazole, also known as lophine, belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 2,4,5-Triphenylimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4,5-triphenylimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4,5-Triphenylimidazole 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0245477
     RDKit          3D
2,4,5-Triphenylimidazole
 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1169    0.2166    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    1.3795    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    1.3251    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    0.1189    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    0.0757    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -1.0372   -0.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.7038   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -1.5972   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -1.5219   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -2.3998   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -3.3731   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -3.4646    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -2.5820    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    0.6659    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    1.4308    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    1.1613    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.8586    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    2.8315    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    3.1142   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    2.4068   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    1.1227    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -1.0121   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013   -1.0002    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    0.2681    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846    2.3434    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    2.2075    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -0.7538   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -2.3581   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -4.0822   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -4.2056    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -2.6661    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.4170    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    1.6736    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    3.3831    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    3.8832   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    2.6324   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    2.1371    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -1.9663   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -1.9289   -0.0899 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
  4 22  1  0
 22 23  2  0
 23  1  1  0
 21  5  1  0
 13  8  1  0
 20 15  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv1652309112100322D          

 23 26  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245477

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C(=NC(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15H,(H,22,23)

> <INCHI_KEY>
RNIPJYFZGXJSDD-UHFFFAOYSA-N

> <FORMULA>
C21H16N2

> <MOLECULAR_WEIGHT>
296.373

> <EXACT_MASS>
296.131348523

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.29180926606408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,5-triphenyl-1H-imidazole

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.479848215666667

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.00462360536046

> <JCHEM_PKA_STRONGEST_BASIC>
4.91732309912845

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
103.89230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-imidazole, 2,4,5-triphenyl-

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245477
     RDKit          3D
2,4,5-Triphenylimidazole
 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1169    0.2166    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    1.3795    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    1.3251    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    0.1189    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    0.0757    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -1.0372   -0.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.7038   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -1.5972   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -1.5219   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -2.3998   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -3.3731   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -3.4646    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -2.5820    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    0.6659    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    1.4308    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    1.1613    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.8586    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    2.8315    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    3.1142   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    2.4068   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    1.1227    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -1.0121   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013   -1.0002    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    0.2681    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846    2.3434    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    2.2075    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -0.7538   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -2.3581   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -4.0822   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -4.2056    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -2.6661    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.4170    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    1.6736    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    3.3831    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    3.8832   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    2.6324   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    2.1371    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -1.9663   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -1.9289   -0.0899 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
  4 22  1  0
 22 23  2  0
 23  1  1  0
 21  5  1  0
 13  8  1  0
 20 15  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END

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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    8   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0245477
HETATM    1  C1  UNL     1       6.117   0.217   0.192  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.383   1.379   0.319  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.007   1.325   0.265  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.346   0.119   0.085  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.888   0.076   0.029  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.154  -1.037  -0.142  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.171  -0.704  -0.143  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.312  -1.597  -0.299  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.203  -1.522  -1.347  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.263  -2.400  -1.433  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.447  -3.373  -0.464  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.561  -3.465   0.597  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.528  -2.582   0.649  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.222   0.666   0.034  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.456   1.431   0.092  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.335   1.161   1.113  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.540   1.859   1.229  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.854   2.831   0.308  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.995   3.114  -0.713  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.792   2.407  -0.816  1.00  0.00           C  
HETATM   21  N2  UNL     1       1.053   1.123   0.138  1.00  0.00           N  
HETATM   22  C20 UNL     1       4.123  -1.012  -0.037  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.501  -1.000   0.012  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.194   0.268   0.236  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.885   2.343   0.462  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.396   2.207   0.360  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.037  -0.754  -2.089  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.975  -2.358  -2.248  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.260  -4.082  -0.488  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.664  -4.206   1.375  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.832  -2.666   1.498  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.135   0.417   1.850  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.249   1.674   2.014  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.803   3.383   0.397  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.273   3.883  -1.417  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.108   2.632  -1.629  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.283   2.137   0.279  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.607  -1.966  -0.179  1.00  0.00           H  
HETATM   39  H16 UNL     1       6.081  -1.929  -0.090  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    4   26
CONECT    4    5   22
CONECT    5    6    6   21
CONECT    6    7
CONECT    7    8   14   14
CONECT    8    9    9   13
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   31
CONECT   14   15   21
CONECT   15   16   16   20
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   36
CONECT   21   37
CONECT   22   23   23   38
CONECT   23   39
END

HMDB0245477
     RDKit          3D
2,4,5-Triphenylimidazole
 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1169    0.2166    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    1.3795    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    1.3251    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    0.1189    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    0.0757    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -1.0372   -0.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.7038   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -1.5972   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -1.5219   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -2.3998   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -3.3731   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -3.4646    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -2.5820    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    0.6659    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    1.4308    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    1.1613    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.8586    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    2.8315    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    3.1142   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    2.4068   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    1.1227    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -1.0121   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013   -1.0002    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    0.2681    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846    2.3434    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    2.2075    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -0.7538   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -2.3581   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -4.0822   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -4.2056    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -2.6661    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.4170    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    1.6736    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    3.3831    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    3.8832   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    2.6324   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    2.1371    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -1.9663   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -1.9289   -0.0899 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
  4 22  1  0
 22 23  2  0
 23  1  1  0
 21  5  1  0
 13  8  1  0
 20 15  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lophine	HMDB

Chemical Formula

C₂₁H₁₆N₂

Average Molecular Weight

296.373

Monoisotopic Molecular Weight

296.131348523

IUPAC Name

2,4,5-triphenyl-1H-imidazole

Traditional Name

1H-imidazole, 2,4,5-triphenyl-

CAS Registry Number

Not Available

SMILES

N1C(=NC(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H16N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15H,(H,22,23)

InChI Key

RNIPJYFZGXJSDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

4-phenylimidazole
5-phenylimidazole
2-phenylimidazole
Trisubstituted imidazole
2,4,5-trisubstituted-imidazole
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.22	ALOGPS
logP	5.48	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	4.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.89 m³·mol⁻¹	ChemAxon
Polarizability	34.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.207	30932474
DeepCCS	[M-H]-	165.849	30932474
DeepCCS	[M-2H]-	199.674	30932474
DeepCCS	[M+Na]+	174.901	30932474
AllCCS	[M+H]+	171.8	32859911
AllCCS	[M+H-H2O]+	168.1	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.1	32859911
AllCCS	[M-H]-	173.2	32859911
AllCCS	[M+Na-2H]-	171.7	32859911
AllCCS	[M+HCOO]-	170.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,5-Triphenylimidazole	N1C(=NC(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	3863.4	Standard polar	33892256
2,4,5-Triphenylimidazole	N1C(=NC(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	2905.3	Standard non polar	33892256
2,4,5-Triphenylimidazole	N1C(=NC(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	2930.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4,5-Triphenylimidazole,1TMS,isomer #1	C[Si](C)(C)N1C(C2=CC=CC=C2)=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1	2820.2	Semi standard non polar	33892256
2,4,5-Triphenylimidazole,1TMS,isomer #1	C[Si](C)(C)N1C(C2=CC=CC=C2)=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1	2645.7	Standard non polar	33892256
2,4,5-Triphenylimidazole,1TMS,isomer #1	C[Si](C)(C)N1C(C2=CC=CC=C2)=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1	3497.5	Standard polar	33892256
2,4,5-Triphenylimidazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(C2=CC=CC=C2)=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1	2992.9	Semi standard non polar	33892256
2,4,5-Triphenylimidazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(C2=CC=CC=C2)=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1	2861.1	Standard non polar	33892256
2,4,5-Triphenylimidazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(C2=CC=CC=C2)=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1	3531.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,5-Triphenylimidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-0290000000-82414af9d87015a5fca8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,5-Triphenylimidazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5-Triphenylimidazole 10V, Positive-QTOF	splash10-0002-0090000000-3d8e53854c549eda1867	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5-Triphenylimidazole 20V, Positive-QTOF	splash10-0002-0090000000-3d8e53854c549eda1867	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5-Triphenylimidazole 40V, Positive-QTOF	splash10-0002-0090000000-3696dcd70fca1371e695	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5-Triphenylimidazole 10V, Negative-QTOF	splash10-0002-0090000000-9e3f877d778eb71dbf61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5-Triphenylimidazole 20V, Negative-QTOF	splash10-0002-0090000000-9e3f877d778eb71dbf61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5-Triphenylimidazole 40V, Negative-QTOF	splash10-0007-0090000000-00481c306b30b21f2f20	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10232

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2,4,5-Triphenylimidazole (HMDB0245477)

MOL for HMDB0245477 (2,4,5-Triphenylimidazole)

3D MOL for HMDB0245477 (2,4,5-Triphenylimidazole)

3D SDF for HMDB0245477 (2,4,5-Triphenylimidazole)

3D-SDF for HMDB0245477 (2,4,5-Triphenylimidazole)

PDB for HMDB0245477 (2,4,5-Triphenylimidazole)

3D PDB for HMDB0245477 (2,4,5-Triphenylimidazole)

SMILES for HMDB0245477 (2,4,5-Triphenylimidazole)

INCHI for HMDB0245477 (2,4,5-Triphenylimidazole)

Structure for HMDB0245477 (2,4,5-Triphenylimidazole)

3D Structure for HMDB0245477 (2,4,5-Triphenylimidazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra