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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:22 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040893

Secondary Accession Numbers

HMDB40893

Metabolite Identification

Common Name

(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol

Description

(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 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 (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol has been detected, but not quantified in, a few different foods, such as beverages, herbs and spices, and root vegetables. This could make (e,e)-1,7-diphenyl-4,6-heptadien-3-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol.

Structure

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

HMDB0040893
     RDKit          3D
(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.0186   -3.2962    0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -2.0259    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -1.5829   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -0.9038   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -0.4867   -1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    0.1560   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.5745   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.0631    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    0.6632    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343    1.7979    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    2.3358   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    1.7425   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -1.0740    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -1.0950   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -0.1600   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1538   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    2.0444   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    1.5750    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    0.2604    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -0.6217    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -4.0068    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -2.0624    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.7988   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -0.6711    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.7354   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.3988   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -0.8392    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    0.2349    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622    2.2224    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811    3.2291   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    2.2018   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -1.3767    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.0292    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -2.1218   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.7933   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    1.4655   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    3.0900   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.2354    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   -0.0981    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -1.6656    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 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
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  5 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 05061312132D          

 20 21  0  0  0  0            999 V2000
    0.7145    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
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
   -0.7145    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  2  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  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040893

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC1=CC=CC=C1)\C=C\C=C/C1=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/h1-14,19-20H,15-16H2/b13-7-,14-8+

> <INCHI_KEY>
OVURIZIJDDTXJS-MFUUIURDSA-N

> <FORMULA>
C19H20O

> <MOLECULAR_WEIGHT>
264.3615

> <EXACT_MASS>
264.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.98051154623164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,6Z)-1,7-diphenylhepta-4,6-dien-3-ol

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.860497452666667

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87526689946505

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853358258173987

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
87.14989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6Z)-1,7-diphenylhepta-4,6-dien-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040893
     RDKit          3D
(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.0186   -3.2962    0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -2.0259    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -1.5829   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -0.9038   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -0.4867   -1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    0.1560   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.5745   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.0631    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    0.6632    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343    1.7979    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    2.3358   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    1.7425   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -1.0740    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -1.0950   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -0.1600   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1538   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    2.0444   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    1.5750    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    0.2604    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -0.6217    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -4.0068    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -2.0624    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.7988   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -0.6711    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.7354   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.3988   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -0.8392    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    0.2349    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622    2.2224    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811    3.2291   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    2.2018   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -1.3767    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.0292    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -2.1218   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.7933   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    1.4655   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    3.0900   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.2354    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   -0.0981    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -1.6656    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 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
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  5 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       1.334  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       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  11.550   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      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  10.780   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      -1.334  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    HMDB0040893
HETATM    1  O1  UNL     1       1.019  -3.296   0.389  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.449  -2.026   0.567  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.189  -1.583  -0.692  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.333  -0.904  -0.689  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.931  -0.487  -1.920  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.057   0.156  -1.977  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.944   0.575  -0.930  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.079   0.063   0.301  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.915   0.663   1.264  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.634   1.798   0.988  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.510   2.336  -0.276  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.692   1.743  -1.203  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.586  -1.074   0.871  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.535  -1.095  -0.303  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.654  -0.160  -0.007  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.549   1.154  -0.384  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.579   2.044  -0.120  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.697   1.575   0.524  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.811   0.260   0.905  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.784  -0.622   0.640  1.00  0.00           C  
HETATM   21  H1  UNL     1       0.339  -4.007   0.358  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.261  -2.062   1.410  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.256  -1.799  -1.648  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.712  -0.671   0.265  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.385  -0.735  -2.874  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.349   0.399  -3.047  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.630  -0.839   0.610  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.008   0.235   2.258  1.00  0.00           H  
HETATM   29  H9  UNL     1      -6.262   2.222   1.759  1.00  0.00           H  
HETATM   30  H10 UNL     1      -6.081   3.229  -0.481  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.630   2.202  -2.178  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.080  -1.377   1.817  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.226  -0.029   0.998  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.915  -2.122  -0.441  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.974  -0.793  -1.200  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.640   1.465  -0.890  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.470   3.090  -0.431  1.00  0.00           H  
HETATM   38  H18 UNL     1       6.518   2.235   0.747  1.00  0.00           H  
HETATM   39  H19 UNL     1       6.708  -0.098   1.417  1.00  0.00           H  
HETATM   40  H20 UNL     1       4.811  -1.666   0.913  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3   13   22
CONECT    3    4    4   23
CONECT    4    5   24
CONECT    5    6    6   25
CONECT    6    7   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

HMDB0040893
     RDKit          3D
(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.0186   -3.2962    0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -2.0259    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -1.5829   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -0.9038   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -0.4867   -1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    0.1560   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.5745   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.0631    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    0.6632    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343    1.7979    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    2.3358   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    1.7425   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -1.0740    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -1.0950   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -0.1600   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1538   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    2.0444   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    1.5750    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    0.2604    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -0.6217    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -4.0068    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -2.0624    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.7988   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -0.6711    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.7354   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.3988   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -0.8392    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    0.2349    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622    2.2224    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811    3.2291   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    2.2018   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -1.3767    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.0292    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -2.1218   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.7933   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    1.4655   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    3.0900   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.2354    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   -0.0981    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -1.6656    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 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
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  5 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

Not Available

Chemical Formula

C₁₉H₂₀O

Average Molecular Weight

264.3615

Monoisotopic Molecular Weight

264.151415262

IUPAC Name

(4E,6Z)-1,7-diphenylhepta-4,6-dien-3-ol

Traditional Name

(4E,6Z)-1,7-diphenylhepta-4,6-dien-3-ol

CAS Registry Number

152323-34-7

SMILES

OC(CCC1=CC=CC=C1)\C=C\C=C/C1=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/h1-14,19-20H,15-16H2/b13-7-,14-8+

InChI Key

OVURIZIJDDTXJS-MFUUIURDSA-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
Fatty alcohol
Styrene
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040893)

Cellular substructure

Membrane (HMDB: HMDB0040893)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040893)

Source

Exogenous

Food

Food (HMDB: HMDB0040893)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0040893)

Not Available

Nutrient (HMDB: HMDB0040893)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	78 - 80 °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	0.0012 g/L	ALOGPS
logP	5.05	ALOGPS
logP	4.86	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.15 m³·mol⁻¹	ChemAxon
Polarizability	31.98 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]+	165.543	31661259
DarkChem	[M-H]-	164.67	31661259
DeepCCS	[M+H]+	162.085	30932474
DeepCCS	[M-H]-	159.727	30932474
DeepCCS	[M-2H]-	192.613	30932474
DeepCCS	[M+Na]+	168.178	30932474
AllCCS	[M+H]+	167.6	32859911
AllCCS	[M+H-H2O]+	163.7	32859911
AllCCS	[M+NH4]+	171.3	32859911
AllCCS	[M+Na]+	172.4	32859911
AllCCS	[M-H]-	168.6	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
(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol	OC(CCC1=CC=CC=C1)\C=C\C=C/C1=CC=CC=C1	3567.7	Standard polar	33892256
(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol	OC(CCC1=CC=CC=C1)\C=C\C=C/C1=CC=CC=C1	2209.2	Standard non polar	33892256
(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol	OC(CCC1=CC=CC=C1)\C=C\C=C/C1=CC=CC=C1	2401.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol,1TMS,isomer #1	C[Si](C)(C)OC(/C=C/C=C\C1=CC=CC=C1)CCC1=CC=CC=C1	2523.1	Semi standard non polar	33892256
(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(/C=C/C=C\C1=CC=CC=C1)CCC1=CC=CC=C1	2768.4	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 - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4900000000-c0193bdcda44d32753fd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00fv-9271000000-36816d4293f82ea83f34	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 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 - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 10V, Positive-QTOF	splash10-00kb-0090000000-632a942f857e961caa84	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 20V, Positive-QTOF	splash10-066s-1930000000-5f327b6741a2eee12c5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 40V, Positive-QTOF	splash10-0zfu-4900000000-2bb63a492c49571b7ae7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 10V, Negative-QTOF	splash10-03di-0090000000-d62cbeadfb59879018ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 20V, Negative-QTOF	splash10-03di-0290000000-01bddfee040a3b0d2f84	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 40V, Negative-QTOF	splash10-05r0-1910000000-2741ed8043e65e443a4b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 10V, Negative-QTOF	splash10-03dj-0090000000-73b52308e1b3a386849c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 20V, Negative-QTOF	splash10-03di-0390000000-3fa3b78039669e53f36b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 40V, Negative-QTOF	splash10-002f-5920000000-dc22b2adddf4e9b85ae8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 10V, Positive-QTOF	splash10-014i-0290000000-5f43d808fef6aef7d8f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 20V, Positive-QTOF	splash10-014m-1930000000-502b52524532fdf1f0ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 40V, Positive-QTOF	splash10-056u-2900000000-6112a96f9f5453f12111	2021-09-25	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

FDB020729

KNApSAcK ID

Not Available

Chemspider ID

35015042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752974

PDB ID

Not Available

ChEBI ID

173879

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 (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol (HMDB0040893)

MOL for HMDB0040893 ((E,E)-1,7-Diphenyl-4,6-heptadien-3-ol)

3D MOL for HMDB0040893 ((E,E)-1,7-Diphenyl-4,6-heptadien-3-ol)

3D SDF for HMDB0040893 ((E,E)-1,7-Diphenyl-4,6-heptadien-3-ol)

3D-SDF for HMDB0040893 ((E,E)-1,7-Diphenyl-4,6-heptadien-3-ol)

PDB for HMDB0040893 ((E,E)-1,7-Diphenyl-4,6-heptadien-3-ol)

3D PDB for HMDB0040893 ((E,E)-1,7-Diphenyl-4,6-heptadien-3-ol)

SMILES for HMDB0040893 ((E,E)-1,7-Diphenyl-4,6-heptadien-3-ol)

INCHI for HMDB0040893 ((E,E)-1,7-Diphenyl-4,6-heptadien-3-ol)

Structure for HMDB0040893 ((E,E)-1,7-Diphenyl-4,6-heptadien-3-ol)

3D Structure for HMDB0040893 ((E,E)-1,7-Diphenyl-4,6-heptadien-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra