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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:31 UTC

Update Date

2022-03-07 02:53:23 UTC

HMDB ID

HMDB0032564

Secondary Accession Numbers

HMDB32564

Metabolite Identification

Common Name

1,3-Diphenylpropane

Description

1,3-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

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

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3-Phenylpropyl)benzene	HMDB
1,1'-(1,3-Propanediyl)bis-benzene	HMDB
1,1'-(1,3-Propanediyl)bisbenzene, 9ci	HMDB
1,3-Diphenyl-propane	HMDB
3-Phenyl-propyl-benzene	HMDB
Benzene, 1,1'-(1,3-propanediyl)bis- (9ci)	HMDB
Dibenzylmethane	HMDB
Propane, 1,3-diphenyl- (8ci)	HMDB
SD1	HMDB

Chemical Formula

C₁₅H₁₆

Average Molecular Weight

196.2875

Monoisotopic Molecular Weight

196.125200512

IUPAC Name

(3-phenylpropyl)benzene

Traditional Name

1,3-diphenylpropane

CAS Registry Number

1081-75-0

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 Key

VEAFKIYNHVBNIP-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic compound (CHEBI:34060 )

Ontology

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	6 °C	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	0.00049 g/L	ALOGPS
logP	5.18	ALOGPS
logP	4.95	ChemAxon
logS	-5.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65 m³·mol⁻¹	ChemAxon
Polarizability	23.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	144.187	31661259
DarkChem	[M-H]-	145.139	31661259
DeepCCS	[M+H]+	142.143	30932474
DeepCCS	[M-H]-	139.748	30932474
DeepCCS	[M-2H]-	174.601	30932474
DeepCCS	[M+Na]+	149.141	30932474
AllCCS	[M+H]+	145.5	32859911
AllCCS	[M+H-H2O]+	141.0	32859911
AllCCS	[M+NH4]+	149.7	32859911
AllCCS	[M+Na]+	150.9	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	150.7	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.	9.25 minutes	32390414
Predicted by Siyang on May 30, 2022	20.7535 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2836.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	780.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	296.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	497.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	468.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	938.6 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	978.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	216.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1936.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	802.8 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	1851.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	611.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	553.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	557.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	469.4 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	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Diphenylpropane	C(CC1=CC=CC=C1)CC1=CC=CC=C1	2219.1	Standard polar	33892256
1,3-Diphenylpropane	C(CC1=CC=CC=C1)CC1=CC=CC=C1	1631.8	Standard non polar	33892256
1,3-Diphenylpropane	C(CC1=CC=CC=C1)CC1=CC=CC=C1	1650.7	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-Diphenylpropane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-e3fb8f49428b144a004a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Diphenylpropane 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-Diphenylpropane 10V, Positive-QTOF	splash10-0002-0900000000-51d82a10d0116b87db58	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Positive-QTOF	splash10-0002-2900000000-d87eab5a783d3d3258c6	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Positive-QTOF	splash10-0f6x-8900000000-18044135030bd4537d6a	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 10V, Negative-QTOF	splash10-0002-0900000000-ba1f66b3c35c60b6c825	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Negative-QTOF	splash10-0002-0900000000-baf163f1a0048e58aa22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Negative-QTOF	splash10-002b-5900000000-5818d23da01dc98a1dca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 10V, Positive-QTOF	splash10-0002-1900000000-93e12c9cb3fdb9068384	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Positive-QTOF	splash10-0005-3900000000-06ba966c0fc5b4685935	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Positive-QTOF	splash10-002f-9300000000-249addf23b7f6352a500	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 10V, Negative-QTOF	splash10-0002-0900000000-34815be38f56fcadbde7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Negative-QTOF	splash10-0002-0900000000-d60635cd0a985886a6b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Negative-QTOF	splash10-014i-2900000000-bf7e7e08c90364a8391b	2021-09-23	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

FDB010496

KNApSAcK ID

Not Available

Chemspider ID

13502

KEGG Compound ID

C14581

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14125

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

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

Showing metabocard for 1,3-Diphenylpropane (HMDB0032564)

MOL for HMDB0032564 (1,3-Diphenylpropane)

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

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

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

PDB for HMDB0032564 (1,3-Diphenylpropane)

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

SMILES for HMDB0032564 (1,3-Diphenylpropane)

INCHI for HMDB0032564 (1,3-Diphenylpropane)

Structure for HMDB0032564 (1,3-Diphenylpropane)

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

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra