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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:46:16 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259264

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triphenylmethane

Description

triphenylmethane, also known as tritane, belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety. Based on a literature review a significant number of articles have been published on triphenylmethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triphenylmethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triphenylmethane 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

HMDB0259264
     RDKit          3D
TRIPHENYLMETHANE
 35 37  0  0  0  0  0  0  0  0999 V2000
    3.0768   -2.7127   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -2.9917    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -2.1628    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -1.0391    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.1066    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -0.4616   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -0.6209   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -0.9456   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.1195   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -0.9678    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -0.6454    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    1.3179    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    2.1332   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    3.4676   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    4.0023    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    3.2263    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    1.9263    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -0.7595   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.5944   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -3.3816   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -3.8730    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -2.4203    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -0.2606    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -0.5007   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -1.0727   -3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -1.3726   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -1.0993    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -0.5344    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    1.7499   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    4.0956   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    5.0297    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    3.6395    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    1.3170    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.1116   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -1.3743   -2.2166 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 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 19  1  1  0
 11  6  1  0
 17 12  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END


  Mrv1572004191602302D          

 19 21  0  0  0  0            999 V2000
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259264

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H

> <INCHI_KEY>
AAAQKTZKLRYKHR-UHFFFAOYSA-N

> <FORMULA>
C19H16

> <MOLECULAR_WEIGHT>
244.337

> <EXACT_MASS>
244.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.435250514926423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(diphenylmethyl)benzene

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
5.485862912

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.4388

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triphenylmethane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259264
     RDKit          3D
TRIPHENYLMETHANE
 35 37  0  0  0  0  0  0  0  0999 V2000
    3.0768   -2.7127   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -2.9917    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -2.1628    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -1.0391    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.1066    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -0.4616   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -0.6209   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -0.9456   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.1195   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -0.9678    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -0.6454    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    1.3179    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    2.1332   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    3.4676   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    4.0023    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    3.2263    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    1.9263    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -0.7595   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.5944   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -3.3816   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -3.8730    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -2.4203    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -0.2606    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -0.5007   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -1.0727   -3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -1.3726   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -1.0993    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -0.5344    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    1.7499   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    4.0956   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    5.0297    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    3.6395    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    1.3170    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.1116   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -1.3743   -2.2166 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 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 19  1  1  0
 11  6  1  0
 17 12  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
CONECT    1    4    5                                                       
CONECT    2    6    7                                                       
CONECT    3    8    9                                                       
CONECT    4    1   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    2   13                                                       
CONECT    8    3   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   16                                                       
CONECT   11    5   16                                                       
CONECT   12    6   17                                                       
CONECT   13    7   17                                                       
CONECT   14    8   18                                                       
CONECT   15    9   18                                                       
CONECT   16   10   11   19                                                  
CONECT   17   12   13   19                                                  
CONECT   18   14   15   19                                                  
CONECT   19   16   17   18                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0259264
HETATM    1  C1  UNL     1       3.077  -2.713  -0.628  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.280  -2.992   0.478  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.237  -2.163   0.834  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.954  -1.039   0.108  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.155  -0.107   0.439  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.412  -0.462  -0.214  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.567  -0.621  -1.576  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.801  -0.946  -2.123  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.908  -1.120  -1.330  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.783  -0.968   0.030  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.548  -0.645   0.546  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.238   1.318   0.323  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.054   2.133  -0.741  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.354   3.468  -0.787  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.072   4.002   0.256  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.382   3.226   1.329  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.972   1.926   1.351  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.737  -0.759  -0.985  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.798  -1.594  -1.354  1.00  0.00           C  
HETATM   20  H1  UNL     1       3.894  -3.382  -0.889  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.506  -3.873   1.044  1.00  0.00           H  
HETATM   22  H3  UNL     1       0.650  -2.420   1.697  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.308  -0.261   1.558  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.718  -0.501  -2.214  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.934  -1.073  -3.190  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.887  -1.373  -1.715  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.639  -1.099   0.677  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.493  -0.534   1.627  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.614   1.750  -1.567  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.123   4.096  -1.618  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.404   5.030   0.255  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.947   3.640   2.155  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.220   1.317   2.202  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.562   0.112  -1.594  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.417  -1.374  -2.217  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3   21
CONECT    3    4    4   22
CONECT    4    5   18
CONECT    5    6   12   23
CONECT    6    7    7   11
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   28
CONECT   12   13   13   17
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16   31
CONECT   16   17   17   32
CONECT   17   33
CONECT   18   19   19   34
CONECT   19   35
END

HMDB0259264
     RDKit          3D
TRIPHENYLMETHANE
 35 37  0  0  0  0  0  0  0  0999 V2000
    3.0768   -2.7127   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -2.9917    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -2.1628    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -1.0391    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.1066    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -0.4616   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -0.6209   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -0.9456   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.1195   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -0.9678    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -0.6454    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    1.3179    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    2.1332   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    3.4676   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    4.0023    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    3.2263    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    1.9263    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -0.7595   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.5944   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -3.3816   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -3.8730    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -2.4203    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -0.2606    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -0.5007   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -1.0727   -3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -1.3726   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -1.0993    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -0.5344    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    1.7499   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    4.0956   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    5.0297    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    3.6395    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    1.3170    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.1116   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -1.3743   -2.2166 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 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 19  1  1  0
 11  6  1  0
 17 12  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1',1''-Methylidynetrisbenzene	ChEBI
1,1,1-Triphenylmethane	ChEBI
Tritane	ChEBI
Triphenylmethane	MeSH

Chemical Formula

C₁₉H₁₆

Average Molecular Weight

244.337

Monoisotopic Molecular Weight

244.125200515

IUPAC Name

(diphenylmethyl)benzene

Traditional Name

triphenylmethane

CAS Registry Number

Not Available

SMILES

C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H

InChI Key

AAAQKTZKLRYKHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

triarylmethane (CHEBI:76212 )

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	5.53	ALOGPS
logP	5.49	ChemAxon
logS	-6.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.44 m³·mol⁻¹	ChemAxon
Polarizability	28.44 Å³	ChemAxon
Number of Rings	3	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]+	160.045	30932474
DeepCCS	[M-H]-	157.687	30932474
DeepCCS	[M-2H]-	190.573	30932474
DeepCCS	[M+Na]+	166.139	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	160.2	32859911
AllCCS	[M+Na-2H]-	159.0	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TRIPHENYLMETHANE	C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=CC=C1	2893.0	Standard polar	33892256
TRIPHENYLMETHANE	C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=CC=C1	2026.2	Standard non polar	33892256
TRIPHENYLMETHANE	C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=CC=C1	2021.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triphenylmethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-3790000000-a6701db3b38197c205a8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphenylmethane 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 - Triphenylmethane 10V, Positive-QTOF	splash10-0002-0090000000-a5afbff47e7e93a49317	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphenylmethane 20V, Positive-QTOF	splash10-0002-0190000000-7ad2d72248cd23e6a81f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphenylmethane 40V, Positive-QTOF	splash10-014i-3950000000-e2e3a82de62436dc2bff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphenylmethane 10V, Negative-QTOF	splash10-0006-0090000000-4d4161bd6d9807684f04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphenylmethane 20V, Negative-QTOF	splash10-0006-0090000000-f3d5eb22ca5e005453c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphenylmethane 40V, Negative-QTOF	splash10-004l-8490000000-3eab9578fef0be254d9c	2016-08-03	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

10169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Triphenylmethane

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

76212

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 Triphenylmethane (HMDB0259264)

MOL for HMDB0259264 (Triphenylmethane)

3D MOL for HMDB0259264 (Triphenylmethane)

3D SDF for HMDB0259264 (Triphenylmethane)

3D-SDF for HMDB0259264 (Triphenylmethane)

PDB for HMDB0259264 (Triphenylmethane)

3D PDB for HMDB0259264 (Triphenylmethane)

SMILES for HMDB0259264 (Triphenylmethane)

INCHI for HMDB0259264 (Triphenylmethane)

Structure for HMDB0259264 (Triphenylmethane)

3D Structure for HMDB0259264 (Triphenylmethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra