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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:04 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041089

Secondary Accession Numbers

HMDB41089

Metabolite Identification

Common Name

4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol

Description

4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 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. 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol has been detected, but not quantified in, beverages and herbs and spices. This could make 4-(3-hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol.

Structure

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

HMDB0041089
     RDKit          3D
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.7372    0.7299   -1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    0.1207   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618   -1.1819   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -1.7824   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -1.0446   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -1.7001   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -1.5284    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.0736    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    0.0634    3.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.4840    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -0.2758    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.3529    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.3424    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    0.2156   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.5195   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1852    0.4386   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -0.1180    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8408   -1.4034   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    2.2264    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    3.0379   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    1.5675   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2699    0.8771   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    2.6575   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312232D          

 22 23  0  0  0  0            999 V2000
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0041089

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+

> <INCHI_KEY>
OELWYQGRQUQQPD-XBXARRHUSA-N

> <FORMULA>
C19H22O3

> <MOLECULAR_WEIGHT>
298.3762

> <EXACT_MASS>
298.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.66907656946828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.459381005999999

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.957478812245945

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.508881623116745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.693679851287313

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
90.14909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041089
     RDKit          3D
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.7372    0.7299   -1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    0.1207   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618   -1.1819   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -1.7824   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -1.0446   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -1.7001   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -1.5284    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.0736    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    0.0634    3.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.4840    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -0.2758    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.3529    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.3424    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    0.2156   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.5195   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    1.9950   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    1.1697   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -0.1484   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -0.6076   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.2489   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    0.8379   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    2.1474   -1.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515    1.6714   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485   -1.7679   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7018   -0.7973   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5647    2.6575   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 17 40  1  0
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 19 42  1  0
 20 43  1  0
 22 44  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     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   7.700   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   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   15                                                       
CONECT    7    3   15                                                       
CONECT    8    4   15                                                       
CONECT    9    5   17                                                       
CONECT   10   12   16                                                       
CONECT   11   13   16                                                       
CONECT   12   10   17                                                       
CONECT   13   11   18                                                       
CONECT   14   16   19                                                       
CONECT   15    6    7    8                                                  
CONECT   16   10   11   14                                                  
CONECT   17    9   12   20                                                  
CONECT   18   13   19   21                                                  
CONECT   19   14   18   22                                                  
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0041089
HETATM    1  O1  UNL     1      -6.737   0.730  -1.145  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.542   0.121  -0.870  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.462  -1.182  -0.436  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.237  -1.782  -0.161  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.084  -1.045  -0.333  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.798  -1.700  -0.049  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.481  -1.528   1.421  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.325  -0.074   1.753  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.054   0.063   3.151  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.097   0.484   1.073  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.117  -0.276   1.581  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.293   0.353   0.880  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.078  -0.342   0.100  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.224   0.216  -0.598  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.593   1.520  -0.509  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.692   1.995  -1.195  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.473   1.170  -2.008  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.099  -0.148  -2.097  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.999  -0.608  -1.405  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.134   0.249  -0.763  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.373   0.838  -1.034  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.425   2.147  -1.469  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.852   1.671  -1.462  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.349  -1.768  -0.297  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.263  -2.807   0.175  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.005  -1.266  -0.689  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.885  -2.796  -0.258  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.656  -2.175   1.734  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.358  -1.887   2.043  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.244   0.488   1.511  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.547   0.887   3.276  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.009   1.570   1.339  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.185   0.439  -0.010  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.254  -0.118   2.656  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.055  -1.341   1.333  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.463   1.393   1.043  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.841  -1.403  -0.019  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.044   2.226   0.097  1.00  0.00           H  
HETATM   39  H17 UNL     1       5.953   3.038  -1.100  1.00  0.00           H  
HETATM   40  H18 UNL     1       7.335   1.567  -2.539  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.702  -0.797  -2.727  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.722  -1.654  -1.491  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.270   0.877  -0.921  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.565   2.657  -1.584  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3    3   21
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6   20
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   10   30
CONECT    9   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   13   36
CONECT   13   14   37
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   42
CONECT   20   21   21   43
CONECT   21   22
CONECT   22   44
END

HMDB0041089
     RDKit          3D
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.7372    0.7299   -1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    0.1207   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618   -1.1819   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -1.7824   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -1.0446   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -1.7001   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -1.5284    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.0736    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    0.0634    3.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.4840    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -0.2758    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.3529    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.3424    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    0.2156   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.5195   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    1.9950   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    1.1697   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -0.1484   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -0.6076   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.2489   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    0.8379   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    2.1474   -1.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515    1.6714   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485   -1.7679   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -2.8074    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -1.2663   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -2.7961   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -2.1748    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -1.8869    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.4882    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    0.8865    3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.5696    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    0.4386   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -0.1180    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -1.3414    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    1.3930    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -1.4034   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    2.2264    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    3.0379   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    1.5675   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018   -0.7973   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -1.6539   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    0.8771   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    2.6575   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 19 14  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3,4-Dihydroxyphenyl)-7-phenyl-6-hepten-3-ol	HMDB
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol, 9ci	HMDB

Chemical Formula

C₁₉H₂₂O₃

Average Molecular Weight

298.3762

Monoisotopic Molecular Weight

298.15689457

IUPAC Name

4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol

Traditional Name

4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol

CAS Registry Number

158697-56-4

SMILES

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

InChI Identifier

InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+

InChI Key

OELWYQGRQUQQPD-XBXARRHUSA-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
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041089)

Membrane (HMDB: HMDB0041089)
Cell membrane (HMDB: HMDB0041089)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041089)

Source

Exogenous

Food

Food (HMDB: HMDB0041089)

Beverage

Beverages (FooDB: FOOD00870)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041089)

Not Available

Nutrient (HMDB: HMDB0041089)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	100 - 102 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	23 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	4.19	ALOGPS
logP	4.46	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.15 m³·mol⁻¹	ChemAxon
Polarizability	34.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.888	31661259
DarkChem	[M-H]-	171.009	31661259
DeepCCS	[M+H]+	174.6	30932474
DeepCCS	[M-H]-	172.242	30932474
DeepCCS	[M-2H]-	205.128	30932474
DeepCCS	[M+Na]+	180.693	30932474
AllCCS	[M+H]+	176.5	32859911
AllCCS	[M+H-H2O]+	172.9	32859911
AllCCS	[M+NH4]+	179.9	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	176.9	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol	OC(CC\C=C\C1=CC=CC=C1)CCC1=CC(O)=C(O)C=C1	4396.7	Standard polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol	OC(CC\C=C\C1=CC=CC=C1)CCC1=CC(O)=C(O)C=C1	2856.9	Standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol	OC(CC\C=C\C1=CC=CC=C1)CCC1=CC(O)=C(O)C=C1	2887.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,1TMS,isomer #1	C[Si](C)(C)OC(CC/C=C/C1=CC=CC=C1)CCC1=CC=C(O)C(O)=C1	2841.7	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CCC(O)CC/C=C/C2=CC=CC=C2)=CC=C1O	2840.8	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(O)CC/C=C/C2=CC=CC=C2)C=C1O	2852.6	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(CC/C=C/C2=CC=CC=C2)O[Si](C)(C)C)C=C1O	2795.2	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CCC(CC/C=C/C2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O	2779.8	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(O)CC/C=C/C2=CC=CC=C2)C=C1O[Si](C)(C)C	2887.3	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(CC/C=C/C2=CC=CC=C2)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2847.0	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC/C=C/C1=CC=CC=C1)CCC1=CC=C(O)C(O)=C1	3129.0	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCC(O)CC/C=C/C2=CC=CC=C2)=CC=C1O	3105.1	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(O)CC/C=C/C2=CC=CC=C2)C=C1O	3123.1	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(CC/C=C/C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1O	3291.2	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCC(CC/C=C/C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3276.3	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(O)CC/C=C/C2=CC=CC=C2)C=C1O[Si](C)(C)C(C)(C)C	3344.4	Semi standard non polar	33892256
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(CC/C=C/C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3518.9	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 - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-0900000000-a8b82e4e5be0d1a0bbb6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol GC-MS (3 TMS) - 70eV, Positive	splash10-0f6t-5443930000-48269d407f53d52197af	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 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 - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 10V, Positive-QTOF	splash10-001j-0190000000-347df7647b7af978a3f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 20V, Positive-QTOF	splash10-0089-1960000000-dffbbd7c0698a73d64f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 40V, Positive-QTOF	splash10-0ukl-6900000000-b5719d487d1534cd7b6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 10V, Negative-QTOF	splash10-0002-0090000000-7252f0de668a2d380c3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 20V, Negative-QTOF	splash10-0002-0290000000-8c401993840c10ac8cb3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 40V, Negative-QTOF	splash10-055u-2940000000-59d85696a9c058194f63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 10V, Positive-QTOF	splash10-001i-0290000000-15ddda8d9534a1b76cd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 20V, Positive-QTOF	splash10-001j-1950000000-c5f3d21fdc656714145b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 40V, Positive-QTOF	splash10-0f76-1900000000-6766eb916b514b547c1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 10V, Negative-QTOF	splash10-004j-0090000000-7955c392e138708206ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 20V, Negative-QTOF	splash10-009b-0970000000-2a869788770013c31cc5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol 40V, Negative-QTOF	splash10-0002-2590000000-26d679a8b65a7300ccce	2021-09-22	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

FDB020967

KNApSAcK ID

Not Available

Chemspider ID

8193153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10017580

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889441

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 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol (HMDB0041089)

MOL for HMDB0041089 (4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol)

3D MOL for HMDB0041089 (4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol)

3D SDF for HMDB0041089 (4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol)

3D-SDF for HMDB0041089 (4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol)

PDB for HMDB0041089 (4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol)

3D PDB for HMDB0041089 (4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol)

SMILES for HMDB0041089 (4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol)

INCHI for HMDB0041089 (4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol)

Structure for HMDB0041089 (4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol)

3D Structure for HMDB0041089 (4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra