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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:05 UTC

Update Date

2022-03-07 02:53:09 UTC

HMDB ID

HMDB0031873

Secondary Accession Numbers

HMDB31873

Metabolite Identification

Common Name

1,7-Diphenyl-4-hepten-3-one

Description

1,7-Diphenyl-4-hepten-3-one belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on 1,7-Diphenyl-4-hepten-3-one.

Structure

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

HMDB0031873
     RDKit          3D
1,7-Diphenyl-4-hepten-3-one
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.2004    1.6974   -1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    0.6985   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.9352   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -0.0589    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.1724    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.5904   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927   -0.3361    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.7154   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    0.9621   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    0.1274    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898   -0.9311    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -1.1499    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.6632   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -0.9142   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -0.2586   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    0.9318   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.5260    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    0.8919    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -0.2996    1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.8691    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    1.9187   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.0489    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -0.1745    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    1.2406    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -1.6842   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.2292   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    1.3494   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995    1.7959   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0263    0.3022    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7183   -1.6125    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -1.9985    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -1.1340    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -1.2404   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.7276   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0379   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    1.4345   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    2.4712   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938    1.3758    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -0.7859    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -1.8016    1.0736 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  7  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

  Mrv0541 05061306112D          

 20 21  0  0  0  0            999 V2000
   -3.5724    7.0125    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    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
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -2.1434    6.1875    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   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  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031873

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+

> <INCHI_KEY>
UDNMYDZHPMNIEQ-RIYZIHGNSA-N

> <FORMULA>
C19H20O

> <MOLECULAR_WEIGHT>
264.3615

> <EXACT_MASS>
264.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.21580276678616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-1,7-diphenylhept-4-en-3-one

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.551057597333333

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6838505187921

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
85.13589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-1,7-diphenylhept-4-en-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031873
     RDKit          3D
1,7-Diphenyl-4-hepten-3-one
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.2004    1.6974   -1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    0.6985   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.9352   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -0.0589    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.1724    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.5904   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927   -0.3361    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.7154   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    0.9621   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    0.1274    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898   -0.9311    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -1.1499    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.6632   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -0.9142   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -0.2586   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    0.9318   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.5260    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    0.8919    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -0.2996    1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.8691    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    1.9187   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.0489    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -0.1745    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    1.2406    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -1.6842   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.2292   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    1.3494   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995    1.7959   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0263    0.3022    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7183   -1.6125    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -1.9985    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -1.1340    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -1.2404   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.7276   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0379   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    1.4345   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    2.4712   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938    1.3758    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -0.7859    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -1.8016    1.0736 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  7  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  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      -6.668  13.090   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      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  13.860   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      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  10.780   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   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9    3   17                                                       
CONECT   10    4   17                                                       
CONECT   11    5   18                                                       
CONECT   12    6   18                                                       
CONECT   13    7   17                                                       
CONECT   14    8   19                                                       
CONECT   15   16   18                                                       
CONECT   16   15   19                                                       
CONECT   17    9   10   13                                                  
CONECT   18   11   12   15                                                  
CONECT   19   14   16   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0031873
HETATM    1  O1  UNL     1       2.200   1.697  -1.110  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.540   0.698  -0.771  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.153   0.935  -0.349  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.652  -0.059   0.036  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.054   0.172   0.464  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.001  -0.590  -0.440  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.393  -0.336   0.017  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.150   0.715  -0.469  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.442   0.962  -0.053  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.017   0.127   0.891  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.290  -0.931   1.396  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.005  -1.150   0.961  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.028  -0.663  -0.760  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.432  -0.914  -1.173  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.476  -0.259  -0.377  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.084   0.932  -0.685  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.053   1.526   0.104  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.436   0.892   1.269  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.853  -0.300   1.612  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.893  -0.869   0.812  1.00  0.00           C  
HETATM   21  H1  UNL     1      -0.290   1.919  -0.327  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.220  -1.049   0.019  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.238  -0.175   1.502  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.270   1.241   0.350  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.834  -1.684  -0.374  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.893  -0.229  -1.486  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.671   1.349  -1.205  1.00  0.00           H  
HETATM   28  H8  UNL     1      -7.000   1.796  -0.458  1.00  0.00           H  
HETATM   29  H9  UNL     1      -8.026   0.302   1.229  1.00  0.00           H  
HETATM   30  H10 UNL     1      -6.718  -1.612   2.147  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.445  -1.998   1.377  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.837  -1.134   0.241  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.390  -1.240  -1.505  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.556  -0.728  -2.272  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.572  -2.038  -1.101  1.00  0.00           H  
HETATM   36  H16 UNL     1       4.805   1.435  -1.605  1.00  0.00           H  
HETATM   37  H17 UNL     1       6.519   2.471  -0.164  1.00  0.00           H  
HETATM   38  H18 UNL     1       7.194   1.376   1.867  1.00  0.00           H  
HETATM   39  H19 UNL     1       6.158  -0.786   2.521  1.00  0.00           H  
HETATM   40  H20 UNL     1       4.431  -1.802   1.074  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8   12
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   31
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   16   16   20
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   38
CONECT   19   20   20   39
CONECT   20   40
END

HMDB0031873
     RDKit          3D
1,7-Diphenyl-4-hepten-3-one
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.2004    1.6974   -1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    0.6985   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.9352   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -0.0589    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.1724    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.5904   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927   -0.3361    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.7154   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    0.9621   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    0.1274    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898   -0.9311    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -1.1499    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.6632   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -0.9142   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -0.2586   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    0.9318   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.5260    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    0.8919    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -0.2996    1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.8691    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    1.9187   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.0489    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -0.1745    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    1.2406    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -1.6842   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.2292   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    1.3494   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995    1.7959   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0263    0.3022    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7183   -1.6125    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -1.9985    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -1.1340    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -1.2404   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.7276   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0379   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    1.4345   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    2.4712   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938    1.3758    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -0.7859    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -1.8016    1.0736 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  7  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,7-Diphenylhept-4-en-3-one	HMDB

Chemical Formula

C₁₉H₂₀O

Average Molecular Weight

264.3615

Monoisotopic Molecular Weight

264.151415262

IUPAC Name

(4E)-1,7-diphenylhept-4-en-3-one

Traditional Name

(4E)-1,7-diphenylhept-4-en-3-one

CAS Registry Number

79559-59-4

SMILES

O=C(CCC1=CC=CC=C1)\C=C\CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+

InChI Key

UDNMYDZHPMNIEQ-RIYZIHGNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031873)
Cell membrane (HMDB: HMDB0031873)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031873)

Source

Endogenous

Endogenous (HMDB: HMDB0031873)

Plant

Plant (HMDB: HMDB0031873)

Exogenous

Food

Food (HMDB: HMDB0031873)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0031873)

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	0.00032 g/L	ALOGPS
logP	4.9	ALOGPS
logP	5.55	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	85.14 m³·mol⁻¹	ChemAxon
Polarizability	31.22 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
DeepCCS	[M+H]+	164.601	30932474
DeepCCS	[M-H]-	162.243	30932474
DeepCCS	[M-2H]-	195.129	30932474
DeepCCS	[M+Na]+	170.694	30932474
AllCCS	[M+H]+	167.2	32859911
AllCCS	[M+H-H2O]+	163.3	32859911
AllCCS	[M+NH4]+	170.9	32859911
AllCCS	[M+Na]+	171.9	32859911
AllCCS	[M-H]-	168.7	32859911
AllCCS	[M+Na-2H]-	168.6	32859911
AllCCS	[M+HCOO]-	168.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,7-Diphenyl-4-hepten-3-one	O=C(CCC1=CC=CC=C1)\C=C\CCC1=CC=CC=C1	3195.3	Standard polar	33892256
1,7-Diphenyl-4-hepten-3-one	O=C(CCC1=CC=CC=C1)\C=C\CCC1=CC=CC=C1	2177.4	Standard non polar	33892256
1,7-Diphenyl-4-hepten-3-one	O=C(CCC1=CC=CC=C1)\C=C\CCC1=CC=CC=C1	2279.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,7-Diphenyl-4-hepten-3-one,1TMS,isomer #1	C[Si](C)(C)OC(=CCC1=CC=CC=C1)/C=C/CCC1=CC=CC=C1	2529.3	Semi standard non polar	33892256
1,7-Diphenyl-4-hepten-3-one,1TMS,isomer #1	C[Si](C)(C)OC(=CCC1=CC=CC=C1)/C=C/CCC1=CC=CC=C1	2291.1	Standard non polar	33892256
1,7-Diphenyl-4-hepten-3-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CCC1=CC=CC=C1)/C=C/CCC1=CC=CC=C1	2781.1	Semi standard non polar	33892256
1,7-Diphenyl-4-hepten-3-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CCC1=CC=CC=C1)/C=C/CCC1=CC=CC=C1	2557.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,7-Diphenyl-4-hepten-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-5910000000-2a1b51affe684ad693e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,7-Diphenyl-4-hepten-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one , positive-QTOF	splash10-0006-9600000000-978c1be4fad49280a210	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 40V, Positive-QTOF	splash10-014i-0900000000-590aef8c35f9f60170be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 10V, Positive-QTOF	splash10-014i-0900000000-bedafc3c468b7129af19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 20V, Positive-QTOF	splash10-014i-0900000000-23d15d1c8761de68df11	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 10V, Positive-QTOF	splash10-014i-0390000000-3705a309307862c2515b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 20V, Positive-QTOF	splash10-014i-1920000000-209176033f16d124f142	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 40V, Positive-QTOF	splash10-0006-6900000000-965456da36535a6014a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 10V, Negative-QTOF	splash10-03di-0290000000-2b5b2b9547ca008aa710	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 20V, Negative-QTOF	splash10-03e9-0960000000-38c7dbedfbb1eff52185	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 40V, Negative-QTOF	splash10-00fu-3900000000-3ff169d0b7198a2c952a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 10V, Positive-QTOF	splash10-014i-0190000000-d1ea209effa0a1717299	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 20V, Positive-QTOF	splash10-014i-3940000000-7e16a2b1c21a723e0f58	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 40V, Positive-QTOF	splash10-0a4l-4900000000-e5c1782ad4d0179b5be2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 10V, Negative-QTOF	splash10-03di-0090000000-2f792327cc5fd33d32db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 20V, Negative-QTOF	splash10-03dl-7390000000-a6c9e30d3cd79e0a8bcb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Diphenyl-4-hepten-3-one 40V, Negative-QTOF	splash10-0f96-9500000000-e32a73c88390269f4b31	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

FDB008558

KNApSAcK ID

C00029365

Chemspider ID

4475890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316932

PDB ID

Not Available

ChEBI ID

173877

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 1,7-Diphenyl-4-hepten-3-one (HMDB0031873)

MOL for HMDB0031873 (1,7-Diphenyl-4-hepten-3-one)

3D MOL for HMDB0031873 (1,7-Diphenyl-4-hepten-3-one)

3D SDF for HMDB0031873 (1,7-Diphenyl-4-hepten-3-one)

3D-SDF for HMDB0031873 (1,7-Diphenyl-4-hepten-3-one)

PDB for HMDB0031873 (1,7-Diphenyl-4-hepten-3-one)

3D PDB for HMDB0031873 (1,7-Diphenyl-4-hepten-3-one)

SMILES for HMDB0031873 (1,7-Diphenyl-4-hepten-3-one)

INCHI for HMDB0031873 (1,7-Diphenyl-4-hepten-3-one)

Structure for HMDB0031873 (1,7-Diphenyl-4-hepten-3-one)

3D Structure for HMDB0031873 (1,7-Diphenyl-4-hepten-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra