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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:30 UTC

Update Date

2022-03-07 02:53:23 UTC

HMDB ID

HMDB0032563

Secondary Accession Numbers

HMDB32563

Metabolite Identification

Common Name

2,4-Diphenyl-1-butene

Description

2,4-Diphenyl-1-butene, also known as SD-2, 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 a small amount of articles have been published on 2,4-Diphenyl-1-butene.

Structure

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

HMDB0032563
     RDKit          3D
2,4-Diphenyl-1-butene
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.4309    0.3368   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    0.6230   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    1.5594    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.8554    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.7422    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -0.0633   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -1.1103   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -1.3691    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.5668    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.4493    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.0322   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.4176    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.1855    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.2403    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -1.7014   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -1.0734   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -0.3471   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317    0.8147   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    1.3208    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    2.5514    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.1894   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    2.6980    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.0694   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -1.7365   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -2.1723    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -0.7413    2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.0644    2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    1.2396    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.1550    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -1.6977    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -2.5406   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.5085   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END


  Mrv0541 05061306342D          

 16 17  0  0  0  0            999 V2000
    2.8579    7.4250    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
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    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
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  1  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032563

> <DATABASE_NAME>
hmdb

> <SMILES>
C=C(CCC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-11H,1,12-13H2

> <INCHI_KEY>
PWSZACWUDDFZMQ-UHFFFAOYSA-N

> <FORMULA>
C16H16

> <MOLECULAR_WEIGHT>
208.2982

> <EXACT_MASS>
208.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.014368604678584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-phenylbut-3-en-1-yl)benzene

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.032283791666666

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
69.32329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diphenyl-1-butene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032563
     RDKit          3D
2,4-Diphenyl-1-butene
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.4309    0.3368   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    0.6230   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    1.5594    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.8554    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.7422    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -0.0633   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -1.1103   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -1.3691    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.5668    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.4493    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.0322   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.4176    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.1855    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.2403    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -1.7014   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -1.0734   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -0.3471   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317    0.8147   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    1.3208    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    2.5514    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.1894   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    2.6980    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.0694   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -1.7365   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -2.1723    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -0.7413    2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.0644    2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    1.2396    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.1550    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -1.6977    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -2.5406   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.5085   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  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       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   15                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11    7   16                                                       
CONECT   12   13   14                                                       
CONECT   13   12   15                                                       
CONECT   14    1   12   16                                                  
CONECT   15    8    9   13                                                  
CONECT   16   10   11   14                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0032563
HETATM    1  C1  UNL     1       0.431   0.337  -1.726  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.854   0.623  -0.528  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.126   1.559   0.318  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.291   1.855   0.040  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.247   0.742   0.203  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.750  -0.063  -0.761  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.639  -1.110  -0.489  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.048  -1.369   0.799  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.554  -0.567   1.799  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.686   0.449   1.508  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.088  -0.032  -0.033  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.687   0.418   1.132  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.837  -0.186   1.629  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.376  -1.240   0.945  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.799  -1.701  -0.211  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.646  -1.073  -0.681  1.00  0.00           C  
HETATM   17  H1  UNL     1       0.942  -0.347  -2.365  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.432   0.815  -2.127  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.275   1.321   1.425  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.678   2.551   0.237  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.386   2.189  -1.026  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.621   2.698   0.703  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.505   0.069  -1.796  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.025  -1.737  -1.269  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.736  -2.172   1.044  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.853  -0.741   2.813  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.312   1.064   2.306  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.267   1.240   1.661  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.311   0.155   2.533  1.00  0.00           H  
HETATM   30  H14 UNL     1       5.273  -1.698   1.348  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.244  -2.541  -0.739  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.254  -1.508  -1.599  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   11
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6   10
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   27
CONECT   11   12   12   16
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   32
END

HMDB0032563
     RDKit          3D
2,4-Diphenyl-1-butene
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.4309    0.3368   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    0.6230   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    1.5594    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.8554    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.7422    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -0.0633   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -1.1103   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -1.3691    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.5668    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.4493    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.0322   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.4176    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.1855    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.2403    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -1.7014   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -1.0734   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -0.3471   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317    0.8147   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    1.3208    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    2.5514    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.1894   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    2.6980    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.0694   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -1.7365   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -2.1723    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -0.7413    2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.0644    2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    1.2396    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.1550    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -1.6977    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -2.5406   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.5085   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-(1-Methylene-1,3-propanediyl)bisbenzene, 9ci	HMDB
SD-2	HMDB

Chemical Formula

C₁₆H₁₆

Average Molecular Weight

208.2982

Monoisotopic Molecular Weight

208.125200512

IUPAC Name

(3-phenylbut-3-en-1-yl)benzene

Traditional Name

2,4-diphenyl-1-butene

CAS Registry Number

16606-47-6

SMILES

C=C(CCC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-11H,1,12-13H2

InChI Key

PWSZACWUDDFZMQ-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
Styrene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic compound (CHEBI:34243 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032563)

Cellular substructure

Membrane (HMDB: HMDB0032563)

Source

Endogenous

Endogenous (HMDB: HMDB0032563)

Plant

Plant (HMDB: HMDB0032563)

Exogenous

Food

Food (HMDB: HMDB0032563)

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
Water Solubility	0.0013 g/L	ALOGPS
logP	5.12	ALOGPS
logP	5.03	ChemAxon
logS	-5.2	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	69.32 m³·mol⁻¹	ChemAxon
Polarizability	25.01 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	148.134	31661259
DarkChem	[M-H]-	149.861	31661259
DeepCCS	[M+H]+	149.387	30932474
DeepCCS	[M-H]-	147.029	30932474
DeepCCS	[M-2H]-	180.593	30932474
DeepCCS	[M+Na]+	155.51	30932474
AllCCS	[M+H]+	147.1	32859911
AllCCS	[M+H-H2O]+	142.6	32859911
AllCCS	[M+NH4]+	151.2	32859911
AllCCS	[M+Na]+	152.4	32859911
AllCCS	[M-H]-	151.7	32859911
AllCCS	[M+Na-2H]-	151.4	32859911
AllCCS	[M+HCOO]-	151.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Diphenyl-1-butene	C=C(CCC1=CC=CC=C1)C1=CC=CC=C1	2380.9	Standard polar	33892256
2,4-Diphenyl-1-butene	C=C(CCC1=CC=CC=C1)C1=CC=CC=C1	1686.2	Standard non polar	33892256
2,4-Diphenyl-1-butene	C=C(CCC1=CC=CC=C1)C1=CC=CC=C1	1735.8	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 - 2,4-Diphenyl-1-butene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9710000000-af3fe08a2f8b5c94d86f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diphenyl-1-butene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diphenyl-1-butene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 10V, Negative-QTOF	splash10-0a4i-0090000000-c588dc6cd635906bef6b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 20V, Negative-QTOF	splash10-0a4i-0090000000-9501540e09bcb94ad38b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 40V, Negative-QTOF	splash10-054o-3910000000-4fc326655cb9ff43b240	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 10V, Negative-QTOF	splash10-0a4i-0090000000-970ab7ffdcf03f414039	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 20V, Negative-QTOF	splash10-0a4i-0090000000-8eb5bbb18fb79d6ca9ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 40V, Negative-QTOF	splash10-004i-0900000000-d54fcb8246f5f88fb101	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 10V, Positive-QTOF	splash10-0a4i-0190000000-517a4eb5cd1e75f51c65	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 20V, Positive-QTOF	splash10-0a4l-6960000000-b4deb40a9e59376d91c4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 40V, Positive-QTOF	splash10-0f6x-9800000000-6c7efbeb12485965ecdd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 10V, Positive-QTOF	splash10-0a4i-0190000000-ea001542916b03962ef6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 20V, Positive-QTOF	splash10-0a4i-1950000000-cee7fc5652153362f62c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diphenyl-1-butene 40V, Positive-QTOF	splash10-0a4i-5900000000-c8683699b7bb75a19933	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

FDB010495

KNApSAcK ID

Not Available

Chemspider ID

452954

KEGG Compound ID

C14562

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519286

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 2,4-Diphenyl-1-butene (HMDB0032563)

MOL for HMDB0032563 (2,4-Diphenyl-1-butene)

3D MOL for HMDB0032563 (2,4-Diphenyl-1-butene)

3D SDF for HMDB0032563 (2,4-Diphenyl-1-butene)

3D-SDF for HMDB0032563 (2,4-Diphenyl-1-butene)

PDB for HMDB0032563 (2,4-Diphenyl-1-butene)

3D PDB for HMDB0032563 (2,4-Diphenyl-1-butene)

SMILES for HMDB0032563 (2,4-Diphenyl-1-butene)

INCHI for HMDB0032563 (2,4-Diphenyl-1-butene)

Structure for HMDB0032563 (2,4-Diphenyl-1-butene)

3D Structure for HMDB0032563 (2,4-Diphenyl-1-butene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra