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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:46:11 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037518

Secondary Accession Numbers

HMDB37518

Metabolite Identification

Common Name

1,3,5-Triphenylcyclohexane

Description

1,3,5-Triphenylcyclohexane belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 1,3,5-Triphenylcyclohexane.

Structure

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

HMDB0037518
     RDKit          3D
1,3,5-Triphenylcyclohexane
 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.5716   -2.8935    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -2.2704   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -1.5275   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -1.4053    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.6252   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3740   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -0.6652   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.3746   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.9241    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -2.5997    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -2.7530   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -2.2078   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -1.5405   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.7819   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.4685   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    2.8445    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    3.1673    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    4.4725    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    5.4939    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    5.2128   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    3.8948   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    0.6109    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -2.0292    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -2.7785    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137   -3.4777    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   -2.3630   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -1.0686   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -0.1995   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -2.3374   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -1.6655   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.6647    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -1.8312    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -3.0284    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -3.2626   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -2.2996   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -1.1331   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.9456   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    1.2973    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.4692   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    2.3656    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    4.7543    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    6.5387    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    6.0024   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    3.6650   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    0.3714    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    1.1905    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -1.9695    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -3.2780    2.8433 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
  4 23  1  0
 23 24  2  0
 24  1  1  0
 22  5  1  0
 13  8  1  0
 21 16  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END


  Mrv0541 05061309502D          

 24 27  0  0  0  0            999 V2000
    1.4289    5.7750    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
   -4.2868    5.7750    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
    1.4289    4.9500    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
   -2.1434    1.2375    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
   -0.7145    2.0625    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
   -3.5724    4.5375    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
   -0.7145    3.7125    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
    0.0000    4.9500    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
   -2.8579    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    3.3000    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
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037518

> <DATABASE_NAME>
hmdb

> <SMILES>
C1C(CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2

> <INCHI_KEY>
YVPJVAWPIRGOJN-UHFFFAOYSA-N

> <FORMULA>
C24H24

> <MOLECULAR_WEIGHT>
312.4474

> <EXACT_MASS>
312.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22451195825253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,5-diphenylcyclohexyl)benzene

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
6.929881197

> <ALOGPS_LOGS>
-7.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
101.53679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-triphenylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037518
     RDKit          3D
1,3,5-Triphenylcyclohexane
 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.5716   -2.8935    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -2.2704   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -1.5275   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -1.4053    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.6252   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3740   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -0.6652   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.3746   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.9241    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -2.5997    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -2.7530   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -2.2078   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -1.5405   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.7819   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.4685   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    2.8445    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    3.1673    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    4.4725    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    5.4939    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    5.2128   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    3.8948   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    0.6109    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -2.0292    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -2.7785    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137   -3.4777    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   -2.3630   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -1.0686   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -0.1995   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -2.3374   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -1.6655   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.6647    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -1.8312    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -3.0284    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -3.2626   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -2.2996   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -1.1331   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.9456   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    1.2973    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.4692   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    2.3656    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    4.7543    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    6.5387    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    6.0024   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    3.6650   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    0.3714    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    1.1905    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -1.9695    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -3.2780    2.8433 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
  4 23  1  0
 23 24  2  0
 24  1  1  0
 22  5  1  0
 13  8  1  0
 21 16  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  10.780   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      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  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   19                                                       
CONECT   11    5   19                                                       
CONECT   12    6   20                                                       
CONECT   13    7   20                                                       
CONECT   14    8   21                                                       
CONECT   15    9   21                                                       
CONECT   16   22   23                                                       
CONECT   17   22   24                                                       
CONECT   18   23   24                                                       
CONECT   19   10   11   22                                                  
CONECT   20   12   13   23                                                  
CONECT   21   14   15   24                                                  
CONECT   22   16   17   19                                                  
CONECT   23   16   18   20                                                  
CONECT   24   17   18   21                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0037518
HETATM    1  C1  UNL     1      -4.572  -2.894   1.166  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.681  -2.270  -0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.631  -1.527  -0.566  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.470  -1.405   0.143  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.355  -0.625  -0.382  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.088  -1.374  -0.566  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.144  -0.665  -0.047  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.362  -1.375  -0.419  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.204  -1.924   0.559  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.365  -2.600   0.190  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.727  -2.753  -1.125  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.891  -2.208  -2.084  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.745  -1.540  -1.729  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.202   0.782  -0.472  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.140   1.468  -0.388  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.050   2.845   0.102  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.478   3.167   1.338  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.545   4.473   1.762  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.087   5.494   0.963  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.445   5.213  -0.273  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.498   3.895  -0.670  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.065   0.611   0.473  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.367  -2.029   1.362  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.392  -2.778   1.903  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.414  -3.478   1.554  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.610  -2.363  -0.634  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.799  -1.069  -1.537  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.640  -0.199  -1.387  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.170  -2.337  -0.010  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.119  -1.666  -1.624  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.057  -0.665   1.061  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.964  -1.831   1.609  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.023  -3.028   0.933  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.608  -3.263  -1.468  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.129  -2.300  -3.127  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.125  -1.133  -2.502  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.619   0.946  -1.461  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.868   1.297   0.264  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.597   1.469  -1.399  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.847   2.366   1.987  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.953   4.754   2.725  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.123   6.539   1.263  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.811   6.002  -0.917  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.920   3.665  -1.652  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.652   0.371   1.450  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.004   1.190   0.647  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.460  -1.970   1.981  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.354  -3.278   2.843  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    4   27
CONECT    4    5   23
CONECT    5    6   22   28
CONECT    6    7   29   30
CONECT    7    8   14   31
CONECT    8    9    9   13
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   36
CONECT   14   15   37   38
CONECT   15   16   22   39
CONECT   16   17   17   21
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   44
CONECT   22   45   46
CONECT   23   24   24   47
CONECT   24   48
END

HMDB0037518
     RDKit          3D
1,3,5-Triphenylcyclohexane
 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.5716   -2.8935    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -2.2704   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -1.5275   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -1.4053    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.6252   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3740   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -0.6652   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.3746   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.9241    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -2.5997    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -2.7530   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -2.2078   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -1.5405   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.7819   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.4685   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    2.8445    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    3.1673    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    4.4725    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    5.4939    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    5.2128   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    3.8948   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    0.6109    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -2.0292    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -2.7785    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137   -3.4777    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   -2.3630   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -1.0686   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -0.1995   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -2.3374   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -1.6655   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.6647    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -1.8312    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -3.0284    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -3.2626   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -2.2996   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -1.1331   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.9456   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    1.2973    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.4692   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    2.3656    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    4.7543    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    6.5387    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    6.0024   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    3.6650   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    0.3714    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    1.1905    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -1.9695    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -3.2780    2.8433 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
  4 23  1  0
 23 24  2  0
 24  1  1  0
 22  5  1  0
 13  8  1  0
 21 16  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1',1''-(1,3,5-Cyclohexanetriyl)tris[benzene]	ChEBI
1,1',1''-(1,3,5-Cyclohexanetriyl)trisbenzene	ChEBI
2(5)-Phenyl-2(1),2(2),2(3),2(4),2(5),2(6)-hexahydro-1(1),2(1):2(3),3(1)-terphenyl	ChEBI
1,1',1''-(1,3,5-Cyclohexanetriyl)trisbenzene, 9ci	HMDB

Chemical Formula

C₂₄H₂₄

Average Molecular Weight

312.4474

Monoisotopic Molecular Weight

312.187800768

IUPAC Name

(3,5-diphenylcyclohexyl)benzene

Traditional Name

1,3,5-triphenylcyclohexane

CAS Registry Number

17342-60-8

SMILES

C1C(CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H24/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2

InChI Key

YVPJVAWPIRGOJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenes (CHEBI:79936 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037518)
Cell membrane (HMDB: HMDB0037518)

Source

Exogenous

Exogenous (HMDB: HMDB0037518)

Food

Food (HMDB: HMDB0037518)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0037518)

Biological role

Nutrient (HMDB: HMDB0037518)

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
Water Solubility	4.6e-06 g/L	ALOGPS
logP	7.12	ALOGPS
logP	6.93	ChemAxon
logS	-7.8	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	101.54 m³·mol⁻¹	ChemAxon
Polarizability	38.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	175.593	31661259
DarkChem	[M-H]-	175.004	31661259
DeepCCS	[M+H]+	174.061	30932474
DeepCCS	[M-H]-	171.703	30932474
DeepCCS	[M-2H]-	205.461	30932474
DeepCCS	[M+Na]+	180.688	30932474
AllCCS	[M+H]+	180.0	32859911
AllCCS	[M+H-H2O]+	176.7	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	184.0	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	185.6	32859911
AllCCS	[M+HCOO]-	185.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.88 minutes	32390414
Predicted by Siyang on May 30, 2022	23.1676 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3546.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	778.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	326.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	412.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	560.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1079.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	827.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2311.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	827.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2021.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	705.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	555.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	505.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	515.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3,5-Triphenylcyclohexane	C1C(CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	3621.7	Standard polar	33892256
1,3,5-Triphenylcyclohexane	C1C(CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	2541.1	Standard non polar	33892256
1,3,5-Triphenylcyclohexane	C1C(CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	2478.8	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 - 1,3,5-Triphenylcyclohexane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-1930000000-b73427519e0ad3fd45a4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5-Triphenylcyclohexane 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 - 1,3,5-Triphenylcyclohexane 10V, Positive-QTOF	splash10-03di-0009000000-207ab49164efa7cac42b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 20V, Positive-QTOF	splash10-03di-2479000000-ffe4d815c1af5f998260	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 40V, Positive-QTOF	splash10-0udi-1930000000-de707340a36f02d89466	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 10V, Negative-QTOF	splash10-03di-0009000000-29e5b43fe1f2f26994de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 20V, Negative-QTOF	splash10-03di-0009000000-7694e7ad27192a066fa6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 40V, Negative-QTOF	splash10-03fr-4295000000-419d029a3caadcf391a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 10V, Positive-QTOF	splash10-03di-0019000000-f8d83043c3a9d25cc009	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 20V, Positive-QTOF	splash10-03di-0289000000-ba0efa37f54322ff743f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 40V, Positive-QTOF	splash10-0019-1391000000-08d1864ef929f344eedb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 10V, Negative-QTOF	splash10-03di-0009000000-0f78b929d2d04808df37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 20V, Negative-QTOF	splash10-03di-0009000000-55a34f2b6ae6a0c7dbb9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Triphenylcyclohexane 40V, Negative-QTOF	splash10-0a4i-2194000000-001340a5a40dda424e4d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016597

KNApSAcK ID

Not Available

Chemspider ID

107078

KEGG Compound ID

C15437

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119930

PDB ID

Not Available

ChEBI ID

79936

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,3,5-Triphenylcyclohexane (HMDB0037518)

MOL for HMDB0037518 (1,3,5-Triphenylcyclohexane)

3D MOL for HMDB0037518 (1,3,5-Triphenylcyclohexane)

3D SDF for HMDB0037518 (1,3,5-Triphenylcyclohexane)

3D-SDF for HMDB0037518 (1,3,5-Triphenylcyclohexane)

PDB for HMDB0037518 (1,3,5-Triphenylcyclohexane)

3D PDB for HMDB0037518 (1,3,5-Triphenylcyclohexane)

SMILES for HMDB0037518 (1,3,5-Triphenylcyclohexane)

INCHI for HMDB0037518 (1,3,5-Triphenylcyclohexane)

Structure for HMDB0037518 (1,3,5-Triphenylcyclohexane)

3D Structure for HMDB0037518 (1,3,5-Triphenylcyclohexane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra