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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:41 UTC

Update Date

2022-03-07 02:53:08 UTC

HMDB ID

HMDB0031821

Secondary Accession Numbers

HMDB31821

Metabolite Identification

Common Name

1,2-Diphenylcyclobutane

Description

1,2-Diphenylcyclobutane, also known as (2-phenylcyclobutyl)benzene, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 1,2-Diphenylcyclobutane.

Structure

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

HMDB0031821
     RDKit          3D
1,2-Diphenylcyclobutane
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.1050    0.6999    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.3427   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -0.2230   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.4589    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -1.0669    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.2747   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -1.6155   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.3305   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    0.4004   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.7373   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    2.4281   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    1.7667    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    0.4224    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.2566    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -0.1008    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.4698    2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    1.1442    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    0.5199   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -0.5115   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -1.1765    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475   -2.4642   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -3.1976   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -1.6504   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -2.0203   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.3100   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.2345   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    3.4859   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    2.3110    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -0.1018    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -1.3087    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.2638    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    0.7490    3.1714 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 16  1  1  0
  8  5  1  0
 14  9  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 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
 16 32  1  0
M  END


  Mrv0541 05061306092D          

 16 18  0  0  0  0            999 V2000
   -0.4097    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    2.1125    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
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031821

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC(C1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2

> <INCHI_KEY>
AERGGMDNGDDGPI-UHFFFAOYSA-N

> <FORMULA>
C16H16

> <MOLECULAR_WEIGHT>
208.2982

> <EXACT_MASS>
208.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.06082052207465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-phenylcyclobutyl)benzene

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.619920798

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.6912

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-phenylcyclobutyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031821
     RDKit          3D
1,2-Diphenylcyclobutane
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.1050    0.6999    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.3427   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -0.2230   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.4589    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -1.0669    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.2747   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -1.6155   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.3305   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    0.4004   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.7373   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    2.4281   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    1.7667    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    0.4224    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.2566    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -0.1008    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.4698    2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    1.1442    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    0.5199   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -0.5115   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -1.1765    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475   -2.4642   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -3.1976   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -1.6504   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -2.0203   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.3100   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.2345   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    3.4859   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    2.3110    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -0.1018    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -1.3087    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.2638    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    0.7490    3.1714 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 16  1  1  0
  8  5  1  0
 14  9  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 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
 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      -0.765   2.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.944   8.563   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.005   1.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.005   4.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.610   7.793   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.278   7.793   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.545   1.521   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.545   4.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.610   6.253   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.278   6.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.944   1.765   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.033   2.855   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.315   2.855   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.944   5.483   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.855   2.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.944   3.943   0.000  0.00  0.00           C+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   13                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13    7    8   15                                                  
CONECT   14    9   10   16                                                  
CONECT   15   11   13   16                                                  
CONECT   16   12   14   15                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0031821
HETATM    1  C1  UNL     1      -4.105   0.700   1.166  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.774   0.343  -0.122  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.558  -0.223  -0.445  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.600  -0.459   0.542  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.281  -1.067   0.224  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.356  -2.275  -0.683  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.613  -1.616  -1.674  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.401  -0.331  -0.936  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.618   0.400  -0.529  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.804   1.737  -0.814  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.952   2.428  -0.430  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.943   1.767   0.258  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.754   0.422   0.543  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.615  -0.257   0.161  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.932  -0.101   1.832  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.159   0.470   2.154  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.054   1.144   1.434  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.506   0.520  -0.892  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.277  -0.512  -1.450  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.338  -1.177   1.112  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.347  -2.464  -1.113  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.110  -3.198  -0.291  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.259  -1.650  -2.721  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.645  -2.020  -1.620  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.322   0.310  -1.483  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.996   2.234  -1.363  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.015   3.486  -0.698  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.825   2.311   0.549  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.524  -0.102   1.081  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.494  -1.309   0.398  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.218  -0.264   2.639  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.414   0.749   3.171  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4    4   19
CONECT    4    5   15
CONECT    5    6    8   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
CONECT   15   16   16   31
CONECT   16   32
END

HMDB0031821
     RDKit          3D
1,2-Diphenylcyclobutane
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.1050    0.6999    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.3427   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -0.2230   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.4589    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -1.0669    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.2747   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -1.6155   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.3305   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    0.4004   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.7373   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    2.4281   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    1.7667    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    0.4224    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.2566    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -0.1008    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.4698    2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    1.1442    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    0.5199   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -0.5115   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -1.1765    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475   -2.4642   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -3.1976   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -1.6504   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -2.0203   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.3100   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.2345   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    3.4859   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    2.3110    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -0.1018    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -1.3087    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.2638    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    0.7490    3.1714 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 16  1  1  0
  8  5  1  0
 14  9  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 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
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Phenylcyclobutyl)benzene	ChEBI
1,1'-(Cyclobutane-1,2-diyl)dibenzene	ChEBI
(1-Methylpropane-1,3-diyl)dibenzene	HMDB
(3-Phenylbutyl)benzene	HMDB
1,1'-(1,2-Cyclobutanediyl)bisbenzene, 9ci	HMDB
1,1'-(1-Methyl-1,3-propanediyl)bis-(R)-benzene	HMDB
1,1'-(1-Methyl-1,3-propanediyl)bis-benzene	HMDB
1,3-Diphenyl-butane	HMDB
1,3-Diphenylbutane	HMDB
Butane, 1,3-diphenyl-, (+)	HMDB
Butane, 1,3-diphenyl-, (-)	HMDB
cis-1,2-Diphenylcyclobutane	HMDB
Ethanesulfonamide	HMDB

Chemical Formula

C₁₆H₁₆

Average Molecular Weight

208.2982

Monoisotopic Molecular Weight

208.125200512

IUPAC Name

(2-phenylcyclobutyl)benzene

Traditional Name

(2-phenylcyclobutyl)benzene

CAS Registry Number

3018-21-1

SMILES

C1CC(C1C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2

InChI Key

AERGGMDNGDDGPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031821)
Cell membrane (HMDB: HMDB0031821)

Source

Exogenous

Exogenous (HMDB: HMDB0031821)

Food

Food (HMDB: HMDB0031821)

Endogenous

Plant

Plant (HMDB: HMDB0031821)

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	0.00019 g/L	ALOGPS
logP	5.2	ALOGPS
logP	4.62	ChemAxon
logS	-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	2	ChemAxon
Refractivity	67.69 m³·mol⁻¹	ChemAxon
Polarizability	25.06 Å³	ChemAxon
Number of Rings	3	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]+	148.761	31661259
DarkChem	[M-H]-	147.895	31661259
DeepCCS	[M+H]+	149.89	30932474
DeepCCS	[M-H]-	147.495	30932474
DeepCCS	[M-2H]-	180.591	30932474
DeepCCS	[M+Na]+	155.877	30932474
AllCCS	[M+H]+	148.8	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	154.0	32859911
AllCCS	[M-H]-	154.6	32859911
AllCCS	[M+Na-2H]-	154.1	32859911
AllCCS	[M+HCOO]-	153.6	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.	8.05 minutes	32390414
Predicted by Siyang on May 30, 2022	19.0232 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2705.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	676.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	276.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	409.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	836.2 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	757.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1789.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	663.3 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	1642.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	576.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	482.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	525.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	490.1 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	10.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Diphenylcyclobutane	C1CC(C1C1=CC=CC=C1)C1=CC=CC=C1	2418.9	Standard polar	33892256
1,2-Diphenylcyclobutane	C1CC(C1C1=CC=CC=C1)C1=CC=CC=C1	1724.9	Standard non polar	33892256
1,2-Diphenylcyclobutane	C1CC(C1C1=CC=CC=C1)C1=CC=CC=C1	1763.2	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 - 1,2-Diphenylcyclobutane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v03-4900000000-661022813a2a15c85c22	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Diphenylcyclobutane 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 - 1,2-Diphenylcyclobutane 10V, Positive-QTOF	splash10-0a4i-0190000000-37c7f7cb11f84a74b2e6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 20V, Positive-QTOF	splash10-0a4i-2790000000-ce772ad31f797028c427	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 40V, Positive-QTOF	splash10-0fu6-4900000000-e6faffc1b687a78589d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 10V, Negative-QTOF	splash10-0a4i-0090000000-3a204ac2f2d836370f90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 20V, Negative-QTOF	splash10-0a4i-0090000000-7a0e5a30364162d509e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 40V, Negative-QTOF	splash10-056r-4930000000-ca321e4369bb0f2db4d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 10V, Negative-QTOF	splash10-0a4i-0090000000-970ab7ffdcf03f414039	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 20V, Negative-QTOF	splash10-0a4i-0090000000-3b8c29cb83b5bd2a3444	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 40V, Negative-QTOF	splash10-056r-2940000000-8edad7608e0a3a7a5c16	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 10V, Positive-QTOF	splash10-0a4i-0190000000-3502db5d0f6547d41a0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 20V, Positive-QTOF	splash10-0a4i-2490000000-eaf98b9eef564e193d6d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenylcyclobutane 40V, Positive-QTOF	splash10-0006-9400000000-4b0100f2ad484cd6ecda	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

FDB008499

KNApSAcK ID

Not Available

Chemspider ID

124044

KEGG Compound ID

C14467

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

140640

PDB ID

Not Available

ChEBI ID

151035

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 1,2-Diphenylcyclobutane (HMDB0031821)

MOL for HMDB0031821 (1,2-Diphenylcyclobutane)

3D MOL for HMDB0031821 (1,2-Diphenylcyclobutane)

3D SDF for HMDB0031821 (1,2-Diphenylcyclobutane)

3D-SDF for HMDB0031821 (1,2-Diphenylcyclobutane)

PDB for HMDB0031821 (1,2-Diphenylcyclobutane)

3D PDB for HMDB0031821 (1,2-Diphenylcyclobutane)

SMILES for HMDB0031821 (1,2-Diphenylcyclobutane)

INCHI for HMDB0031821 (1,2-Diphenylcyclobutane)

Structure for HMDB0031821 (1,2-Diphenylcyclobutane)

3D Structure for HMDB0031821 (1,2-Diphenylcyclobutane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra