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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:51:19 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038534

Secondary Accession Numbers

HMDB38534

Metabolite Identification

Common Name

5-(8,11-Pentadecadienyl)-1,3-benzenediol

Description

5-(8,11-Pentadecadienyl)-1,3-benzenediol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-(8,11-Pentadecadienyl)-1,3-benzenediol has been detected, but not quantified in, nuts. This could make 5-(8,11-pentadecadienyl)-1,3-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(8,11-Pentadecadienyl)-1,3-benzenediol.

Structure

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

HMDB0038534
     RDKit          3D
5-(8,11-Pentadecadienyl)-1,3-benzenediol
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.2621   -3.3107    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727   -1.9165   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -1.1417   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    0.2239   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    1.2848   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    1.3928    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.2532    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.0597    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    0.6613    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    1.1106    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.8839    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    1.0390   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    1.8131   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    2.2478    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744    1.1583    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.2551    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    0.5650   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859   -0.2525   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180    0.1069   -1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -1.4179   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8494   -2.9075   -1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -0.8935   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241217252D          

 23 23  0  0  0  0            999 V2000
   -2.4828   -3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -4.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038534

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7-

> <INCHI_KEY>
UFMJCOLGRWKUKO-UTOQUPLUSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.383082149268006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
7.379654558666667

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807001979

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641616453

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048885

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
101.70819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038534
     RDKit          3D
5-(8,11-Pentadecadienyl)-1,3-benzenediol
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.2621   -3.3107    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727   -1.9165   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -1.1417   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    0.2239   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    1.2848   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    1.3928    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.635  -7.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.301  -7.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.967  -7.083   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.634  -7.853   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.700  -7.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.034  -7.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.367  -7.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.701  -7.853   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.035  -7.083   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.368  -7.853   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.702  -7.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.036  -7.853   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.369  -7.083   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.036  -9.393   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.702 -10.163   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.702 -11.703   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.368  -9.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.635  -5.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.968  -4.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.968  -3.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.635  -2.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.635  -0.923   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.301  -0.153   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10                                                       
CONECT   18    1   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0038534
HETATM    1  C1  UNL     1       6.262  -3.311   0.157  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.773  -1.917  -0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.597  -1.142  -0.729  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.912   0.224  -1.082  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.391   1.285  -0.573  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.390   1.393   0.455  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.827   0.253   1.128  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.561  -0.060   1.093  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.508   0.661   0.386  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.497   1.111   1.441  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.652   1.884   0.874  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.411   1.039  -0.130  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.577   1.813  -0.695  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.579   2.248   0.317  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.274   1.158   1.049  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.087   0.255   0.213  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.407   0.565  -0.065  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.186  -0.252  -0.827  1.00  0.00           C  
HETATM   19  O1  UNL     1      -8.518   0.107  -1.079  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.659  -1.418  -1.339  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.349  -1.733  -1.067  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.849  -2.907  -1.594  1.00  0.00           O  
HETATM   23  C21 UNL     1      -4.541  -0.894  -0.282  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.294  -3.525  -0.349  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.045  -3.428   1.257  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.965  -4.099  -0.154  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.222  -1.435   0.717  1.00  0.00           H  
HETATM   28  H5  UNL     1       7.576  -2.037  -0.912  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.501  -1.672  -1.781  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.635  -1.400  -0.306  1.00  0.00           H  
HETATM   31  H8  UNL     1       6.693   0.412  -1.885  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.757   2.292  -0.977  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.540   2.078   0.119  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.795   2.066   1.325  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.468  -0.429   1.756  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.236  -0.955   1.646  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.912  -0.031  -0.282  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.754   1.511  -0.217  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.034   1.680   2.218  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.065   0.207   1.944  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.278   2.201   1.722  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.269   2.813   0.402  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.654   0.078   0.302  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.725   0.871  -0.997  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.062   1.150  -1.441  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.151   2.663  -1.263  1.00  0.00           H  
HETATM   47  H24 UNL     1      -4.287   2.955  -0.187  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.086   2.894   1.103  1.00  0.00           H  
HETATM   49  H26 UNL     1      -4.936   1.611   1.815  1.00  0.00           H  
HETATM   50  H27 UNL     1      -3.496   0.599   1.632  1.00  0.00           H  
HETATM   51  H28 UNL     1      -6.786   1.490   0.355  1.00  0.00           H  
HETATM   52  H29 UNL     1      -8.694   0.667  -1.902  1.00  0.00           H  
HETATM   53  H30 UNL     1      -7.258  -2.089  -1.950  1.00  0.00           H  
HETATM   54  H31 UNL     1      -4.906  -3.793  -1.084  1.00  0.00           H  
HETATM   55  H32 UNL     1      -3.532  -1.229  -0.123  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5    5   31
CONECT    5    6   32
CONECT    6    7   33   34
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   17   23
CONECT   17   18   51
CONECT   18   19   20   20
CONECT   19   52
CONECT   20   21   53
CONECT   21   22   23   23
CONECT   22   54
CONECT   23   55
END

HMDB0038534
     RDKit          3D
5-(8,11-Pentadecadienyl)-1,3-benzenediol
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.2621   -3.3107    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727   -1.9165   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -1.1417   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    0.2239   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    1.2848   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    1.3928    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.2532    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.0597    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    0.6613    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    1.1106    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.8839    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    1.0390   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    1.8131   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    2.2478    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744    1.1583    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.2551    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    0.5650   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859   -0.2525   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180    0.1069   -1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -1.4179   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490   -1.7328   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -2.9075   -1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -0.8935   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940   -3.5254   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445   -3.4278    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645   -4.0992   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224   -1.4352    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763   -2.0368   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -1.6723   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -1.4003   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    0.4115   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568    2.2923   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    2.0780    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    2.0662    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -0.4288    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -0.9555    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -0.0313   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    1.5113   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.6802    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.2068    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    2.2007    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    2.8131    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    0.0779    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    0.8712   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    1.1504   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    2.6629   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.9548   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    2.8943    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360    1.6114    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    0.5990    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859    1.4905    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6940    0.6671   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583   -2.0886   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -3.7932   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.2288   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-{8(Z)	ChEMBL, HMDB
11(Z)-Pentadecadienyl}Resorcinol	ChEMBL, HMDB
Cardoldiene	HMDB

Chemical Formula

C₂₁H₃₂O₂

Average Molecular Weight

316.4776

Monoisotopic Molecular Weight

316.240230268

IUPAC Name

5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol

Traditional Name

5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol

CAS Registry Number

79473-25-9

SMILES

CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7-

InChI Key

UFMJCOLGRWKUKO-UTOQUPLUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
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: HMDB0038534)
Cell membrane (HMDB: HMDB0038534)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038534)

Source

Exogenous

Exogenous (HMDB: HMDB0038534)

Food

Food (HMDB: HMDB0038534)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0038534)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038534)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	55 - 55.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0052 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	0.00058 g/L	ALOGPS
logP	7.76	ALOGPS
logP	7.38	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	101.71 m³·mol⁻¹	ChemAxon
Polarizability	39.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	184.602	31661259
DarkChem	[M-H]-	184.373	31661259
DeepCCS	[M+H]+	191.198	30932474
DeepCCS	[M-H]-	188.84	30932474
DeepCCS	[M-2H]-	221.726	30932474
DeepCCS	[M+Na]+	197.291	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	189.0	32859911
AllCCS	[M+Na]+	189.8	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	10.31 minutes	32390414
Predicted by Siyang on May 30, 2022	23.8249 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.4 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3057.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	605.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	251.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	373.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	717.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1275.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	798.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2263.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	770.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2011.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	813.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	556.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	456.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	447.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(8,11-Pentadecadienyl)-1,3-benzenediol	CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1	3707.0	Standard polar	33892256
5-(8,11-Pentadecadienyl)-1,3-benzenediol	CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1	2675.4	Standard non polar	33892256
5-(8,11-Pentadecadienyl)-1,3-benzenediol	CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1	2798.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(8,11-Pentadecadienyl)-1,3-benzenediol,1TMS,isomer #1	CCC/C=C\C/C=C\CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	2745.4	Semi standard non polar	33892256
5-(8,11-Pentadecadienyl)-1,3-benzenediol,2TMS,isomer #1	CCC/C=C\C/C=C\CCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2695.5	Semi standard non polar	33892256
5-(8,11-Pentadecadienyl)-1,3-benzenediol,1TBDMS,isomer #1	CCC/C=C\C/C=C\CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	2989.4	Semi standard non polar	33892256
5-(8,11-Pentadecadienyl)-1,3-benzenediol,2TBDMS,isomer #1	CCC/C=C\C/C=C\CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3157.9	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 - 5-(8,11-Pentadecadienyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-2910000000-bb75565e0399197fb829	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive	splash10-006t-6922500000-cbdfb0eb57e45329d38a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-05fr-0930000000-0557e55aafad9ee1ab77	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-0229-0911000000-28fdd5fcde0fad575d63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-00di-0940000000-ff80995a14ed15077491	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-014i-1119000000-77a80cddb07c2b15a2b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-066u-7983000000-a0d0e74629ceac60029c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-0006-7930000000-bd955eb630202b3b0441	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 10V, Negative-QTOF	splash10-014i-0009000000-5fcaa57675be8fb95907	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 20V, Negative-QTOF	splash10-014i-0019000000-a0387d4a1ad088b0b1ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 40V, Negative-QTOF	splash10-006w-1590000000-2537b9310714ba69c1e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 10V, Negative-QTOF	splash10-014i-0009000000-be6e06313d0abca8e664	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 20V, Negative-QTOF	splash10-014i-0009000000-039383c5ba0fe3696912	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 40V, Negative-QTOF	splash10-00y0-3920000000-18858515d62edaa41695	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-014i-1129000000-c01a877298d07c88f245	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-067m-9522000000-24bdf746786fdb810e2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8,11-Pentadecadienyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-0693-9200000000-d0f1f400f897ea439001	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

FDB017919

KNApSAcK ID

C00055053

Chemspider ID

9877175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11702450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869171

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 5-(8,11-Pentadecadienyl)-1,3-benzenediol (HMDB0038534)

MOL for HMDB0038534 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)

3D MOL for HMDB0038534 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)

3D SDF for HMDB0038534 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)

3D-SDF for HMDB0038534 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)

PDB for HMDB0038534 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)

3D PDB for HMDB0038534 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)

SMILES for HMDB0038534 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)

INCHI for HMDB0038534 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)

Structure for HMDB0038534 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)

3D Structure for HMDB0038534 (5-(8,11-Pentadecadienyl)-1,3-benzenediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra