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Showing metabocard for 1,3-Diphenylpropane (HMDB0032564)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:31 UTC
Update Date2022-03-07 02:53:23 UTC
HMDB IDHMDB0032564
Secondary Accession Numbers
  • HMDB32564
Metabolite Identification
Common Name1,3-Diphenylpropane
Description1,3-Diphenylpropane, also known as dibenzylmethane or SD1, belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. Based on a literature review very few articles have been published on 1,3-Diphenylpropane.
Structure
Data?1563862276
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032564 (1,3-Diphenylpropane)


  Mrv0541 05061306342D          

 15 16  0  0  0  0            999 V2000
   -2.1434    4.5375    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
   -2.1434    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
    1.4289    0.0000    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    2.4750    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
   -0.7145    4.5375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -0.7145    3.7125    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
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032564 (1,3-Diphenylpropane)

HMDB0032564
     RDKit          3D
1,3-Diphenylpropane
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.8190   -0.2581    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    0.9845    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    1.1757    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.0979   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    0.2686   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.0909   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    0.2837   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    0.1487   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    1.1961    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    1.0400    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -0.2371    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -1.3191    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.1003   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -1.1359   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -1.3268    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302   -0.4088    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    1.8126    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    2.1903    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    1.2870   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -0.4481   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -0.9488    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    0.7767    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    1.3074   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -0.4706   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    2.2105   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    1.8445    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -0.4314    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -2.2970    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.9886   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   -2.0196   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -2.3247    0.5587 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
  4 14  1  0
 14 15  2  0
 15  1  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END
Download

3D SDF for HMDB0032564 (1,3-Diphenylpropane)


  Mrv0541 05061306342D          

 15 16  0  0  0  0            999 V2000
   -2.1434    4.5375    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
   -2.1434    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
    1.4289    0.0000    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    2.4750    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
   -0.7145    4.5375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -0.7145    3.7125    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
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032564

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

> <INCHI_KEY>
VEAFKIYNHVBNIP-UHFFFAOYSA-N

> <FORMULA>
C15H16

> <MOLECULAR_WEIGHT>
196.2875

> <EXACT_MASS>
196.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.800906228982775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-phenylpropyl)benzene

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.954177173

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
64.9972

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-diphenylpropane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032564 (1,3-Diphenylpropane)

HMDB0032564
     RDKit          3D
1,3-Diphenylpropane
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.8190   -0.2581    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    0.9845    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    1.1757    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.0979   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    0.2686   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.0909   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    0.2837   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    0.1487   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    1.1961    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    1.0400    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -0.2371    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -1.3191    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.1003   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -1.1359   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -1.3268    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302   -0.4088    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    1.8126    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    2.1903    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    1.2870   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -0.4481   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -0.9488    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    0.7767    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    1.3074   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -0.4706   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    2.2105   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    1.8445    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -0.4314    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -2.2970    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.9886   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   -2.0196   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -2.3247    0.5587 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
  4 14  1  0
 14 15  2  0
 15  1  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END
Download

PDB for HMDB0032564 (1,3-Diphenylpropane)

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      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    8                                                       
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7   12   13                                                       
CONECT    8    3   14                                                       
CONECT    9    4   14                                                       
CONECT   10    5   15                                                       
CONECT   11    6   15                                                       
CONECT   12    7   14                                                       
CONECT   13    7   15                                                       
CONECT   14    8    9   12                                                  
CONECT   15   10   11   13                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0032564 (1,3-Diphenylpropane)

COMPND    HMDB0032564
HETATM    1  C1  UNL     1      -4.819  -0.258   1.086  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.241   0.985   0.950  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.081   1.176   0.204  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.497   0.098  -0.413  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.267   0.269  -1.211  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.016   0.091  -0.338  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.169   0.284  -1.243  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.460   0.149  -0.572  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.136   1.196   0.013  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.354   1.040   0.640  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.892  -0.237   0.664  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.263  -1.319   0.097  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.039  -1.100  -0.520  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.081  -1.136  -0.272  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.227  -1.327   0.465  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.730  -0.409   1.672  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.725   1.813   1.448  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.674   2.190   0.138  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.260   1.287  -1.681  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.243  -0.448  -2.063  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.058  -0.949   0.046  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.069   0.777   0.502  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.134   1.307  -1.696  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.105  -0.471  -2.050  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.710   2.210  -0.006  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.897   1.844   1.102  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.853  -0.431   1.144  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.723  -2.297   0.142  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.573  -1.989  -0.958  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.649  -2.020  -0.747  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.670  -2.325   0.559  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    4   18
CONECT    4    5   14
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   29
CONECT   14   15   15   30
CONECT   15   31
END
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SMILES for HMDB0032564 (1,3-Diphenylpropane)

C(CC1=CC=CC=C1)CC1=CC=CC=C1
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INCHI for HMDB0032564 (1,3-Diphenylpropane)

InChI=1S/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3-Phenylpropyl)benzeneHMDB
1,1'-(1,3-Propanediyl)bis-benzeneHMDB
1,1'-(1,3-Propanediyl)bisbenzene, 9ciHMDB
1,3-Diphenyl-propaneHMDB
3-Phenyl-propyl-benzeneHMDB
Benzene, 1,1'-(1,3-propanediyl)bis- (9ci)HMDB
DibenzylmethaneHMDB
Propane, 1,3-diphenyl- (8ci)HMDB
SD1HMDB
Chemical FormulaC15H16
Average Molecular Weight196.2875
Monoisotopic Molecular Weight196.125200512
IUPAC Name(3-phenylpropyl)benzene
Traditional Name1,3-diphenylpropane
CAS Registry Number1081-75-0
SMILES
C(CC1=CC=CC=C1)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChI KeyVEAFKIYNHVBNIP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassNot Available
Direct ParentLinear 1,3-diarylpropanoids
Alternative Parents
Substituents
  • Linear 1,3-diarylpropanoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point6 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00049 g/LALOGPS
logP5.18ALOGPS
logP4.95ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65 m³·mol⁻¹ChemAxon
Polarizability23.8 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.18731661259
DarkChem[M-H]-145.13931661259
DeepCCS[M+H]+142.14330932474
DeepCCS[M-H]-139.74830932474
DeepCCS[M-2H]-174.60130932474
DeepCCS[M+Na]+149.14130932474
AllCCS[M+H]+145.532859911
AllCCS[M+H-H2O]+141.032859911
AllCCS[M+NH4]+149.732859911
AllCCS[M+Na]+150.932859911
AllCCS[M-H]-150.532859911
AllCCS[M+Na-2H]-150.632859911
AllCCS[M+HCOO]-150.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-DiphenylpropaneC(CC1=CC=CC=C1)CC1=CC=CC=C12219.1Standard polar33892256
1,3-DiphenylpropaneC(CC1=CC=CC=C1)CC1=CC=CC=C11631.8Standard non polar33892256
1,3-DiphenylpropaneC(CC1=CC=CC=C1)CC1=CC=CC=C11650.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diphenylpropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-e3fb8f49428b144a004a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diphenylpropane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 10V, Positive-QTOFsplash10-0002-0900000000-51d82a10d0116b87db582016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Positive-QTOFsplash10-0002-2900000000-d87eab5a783d3d3258c62016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Positive-QTOFsplash10-0f6x-8900000000-18044135030bd4537d6a2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 10V, Negative-QTOFsplash10-0002-0900000000-ba1f66b3c35c60b6c8252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Negative-QTOFsplash10-0002-0900000000-baf163f1a0048e58aa222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Negative-QTOFsplash10-002b-5900000000-5818d23da01dc98a1dca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 10V, Positive-QTOFsplash10-0002-1900000000-93e12c9cb3fdb90683842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Positive-QTOFsplash10-0005-3900000000-06ba966c0fc5b46859352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Positive-QTOFsplash10-002f-9300000000-249addf23b7f6352a5002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 10V, Negative-QTOFsplash10-0002-0900000000-34815be38f56fcadbde72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Negative-QTOFsplash10-0002-0900000000-d60635cd0a985886a6b32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Negative-QTOFsplash10-014i-2900000000-bf7e7e08c90364a8391b2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010496
KNApSAcK IDNot Available
Chemspider ID13502
KEGG Compound IDC14581
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14125
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .