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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:15:22 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038908

Secondary Accession Numbers

HMDB38908

Metabolite Identification

Common Name

(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol

Description

(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-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 (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol has been detected, but not quantified in, nuts. This could make (Z,Z)-2-methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol.

Structure

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

HMDB0038908
     RDKit          3D
(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol
 56 56  0  0  0  0  0  0  0  0999 V2000
    8.8136    2.1788   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251    1.8774   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822    1.1658   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.5310   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    0.4306    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.3226    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    0.5960    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    0.8821    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.3263    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -0.4297    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.0468   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -1.7880    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.8714    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -1.5965    2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -2.2118    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -1.2251    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -0.8580   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709    0.0763   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892    0.4104   -3.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200    0.6680   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785    1.6756   -2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619    0.3018   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8302    0.9237    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993   -0.6184    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017    1.9812    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    2.7797   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9748    2.2845   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    1.9163   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.4257   -2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    0.0222   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3357   -0.8802    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 55  1  0
 24 56  1  0
M  END


  Mrv0541 05061310442D          

 24 24  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
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 10  9  1  0  0  0  0
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 19  2  1  0  0  0  0
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 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038908

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C=C(CCCCCCC\C=C/C\C=C\CC=C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5+,9-8-

> <INCHI_KEY>
UKMBKJYRCZVQFL-NKEWZBFXSA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.4883

> <EXACT_MASS>
328.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8760252588532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-[(8Z,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
7.589087961666667

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.097943343021083

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.755921369449103

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6456656493055215

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
106.79349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-[(8Z,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038908
     RDKit          3D
(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol
 56 56  0  0  0  0  0  0  0  0999 V2000
    8.8136    2.1788   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251    1.8774   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822    1.1658   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.5310   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    0.4306    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.3226    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    0.5960    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    0.8821    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.3263    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001   -1.0468   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1260   -1.5965    2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -2.2118    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -1.2251    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -0.8580   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709    0.0763   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892    0.4104   -3.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200    0.6680   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785    1.6756   -2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619    0.3018   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8302    0.9237    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993   -0.6184    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6834   -3.0367    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7443   -0.0402   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3042    2.5341   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2481    2.1094   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631    0.6650    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504   -0.9009    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   19                                                            
CONECT    3    1    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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   20                                                       
CONECT   17   20   21                                                       
CONECT   18   20   22                                                       
CONECT   19    2   21   22                                                  
CONECT   20   16   17   18                                                  
CONECT   21   17   19   23                                                  
CONECT   22   18   19   24                                                  
CONECT   23   21                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0038908
HETATM    1  C1  UNL     1       8.814   2.179  -0.173  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.325   1.877  -1.328  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.182   1.166  -1.833  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.179   0.531  -1.054  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.036   0.431   0.226  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.841  -0.323   0.820  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.070   0.596   1.647  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.820   0.882   1.409  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.045   0.326   0.298  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.871  -0.430   0.925  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.000  -1.047  -0.118  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.138  -1.788   0.537  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.991  -0.871   1.372  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.126  -1.597   2.003  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.119  -2.212   1.073  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.827  -1.225   0.219  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.396  -0.858  -1.028  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.071   0.076  -1.815  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.589   0.410  -3.069  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.220   0.668  -1.343  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.978   1.676  -2.152  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.662   0.302  -0.084  1.00  0.00           C  
HETATM   23  O2  UNL     1      -7.830   0.924   0.358  1.00  0.00           O  
HETATM   24  C22 UNL     1      -5.999  -0.618   0.694  1.00  0.00           C  
HETATM   25  H1  UNL     1       8.502   1.981   0.821  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.777   2.780  -0.193  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.975   2.285  -2.197  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.679   1.916  -2.580  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.592   0.426  -2.648  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.357   0.022  -1.641  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.715   0.848   0.930  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.336  -0.880   0.046  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.295  -1.103   1.508  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.621   1.044   2.505  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.311   1.584   2.081  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.567  -0.265  -0.440  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.542   1.162  -0.281  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.219  -1.218   1.616  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.353   0.337   1.549  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.605  -1.783  -0.684  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.440  -0.295  -0.811  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.648  -2.539   1.211  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.734  -2.263  -0.244  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.405  -0.396   2.198  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.304  -0.033   0.718  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.720  -2.339   2.734  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.708  -0.878   2.653  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.683  -3.037   0.457  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.885  -2.717   1.717  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.495  -1.311  -1.429  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.744  -0.040  -3.388  1.00  0.00           H  
HETATM   52  H28 UNL     1      -7.304   2.534  -1.504  1.00  0.00           H  
HETATM   53  H29 UNL     1      -7.850   1.229  -2.629  1.00  0.00           H  
HETATM   54  H30 UNL     1      -6.248   2.109  -2.867  1.00  0.00           H  
HETATM   55  H31 UNL     1      -8.163   0.665   1.275  1.00  0.00           H  
HETATM   56  H32 UNL     1      -6.350  -0.901   1.679  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4   28   29
CONECT    4    5    5   30
CONECT    5    6   31
CONECT    6    7   32   33
CONECT    7    8    8   34
CONECT    8    9   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   17   24
CONECT   17   18   50
CONECT   18   19   20   20
CONECT   19   51
CONECT   20   21   22
CONECT   21   52   53   54
CONECT   22   23   24   24
CONECT   23   55
CONECT   24   56
END

HMDB0038908
     RDKit          3D
(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol
 56 56  0  0  0  0  0  0  0  0999 V2000
    8.8136    2.1788   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251    1.8774   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822    1.1658   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.5310   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    0.4306    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.3226    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    0.5960    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    0.8821    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.3263    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -0.4297    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.0468   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -1.7880    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.8714    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -1.5965    2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -2.2118    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -1.2251    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -0.8580   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709    0.0763   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892    0.4104   -3.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200    0.6680   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785    1.6756   -2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619    0.3018   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8302    0.9237    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993   -0.6184    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017    1.9812    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    2.7797   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9748    2.2845   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    1.9163   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.4257   -2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    0.0222   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147    0.8484    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -0.8802    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -1.1027    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    1.0438    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    1.5842    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -0.2653   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.1623   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -1.2185    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.3370    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.7829   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.2947   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -2.5392    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -2.2631   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.3959    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -0.0329    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -2.3387    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -0.8781    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -3.0367    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -2.7175    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -1.3112   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -0.0402   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3042    2.5341   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8504    1.2292   -2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2481    2.1094   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631    0.6650    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504   -0.9009    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₂

Average Molecular Weight

328.4883

Monoisotopic Molecular Weight

328.240230268

IUPAC Name

2-methyl-5-[(8Z,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol

Traditional Name

2-methyl-5-[(8Z,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol

CAS Registry Number

50423-15-9

SMILES

CC1=C(O)C=C(CCCCCCC\C=C/C\C=C\CC=C)C=C1O

InChI Identifier

InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5+,9-8-

InChI Key

UKMBKJYRCZVQFL-NKEWZBFXSA-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
O-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
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

Cell membrane (HMDB: HMDB0038908)

Cellular substructure

Membrane (HMDB: HMDB0038908)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038908)

Source

Exogenous

Food

Food (HMDB: HMDB0038908)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0038908)

Not Available

Nutrient (HMDB: HMDB0038908)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00024 g/L	ALOGPS
logP	7.39	ALOGPS
logP	7.59	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-5.6	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	106.79 m³·mol⁻¹	ChemAxon
Polarizability	40.88 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]+	187.495	31661259
DarkChem	[M-H]-	188.53	31661259
DeepCCS	[M+H]+	182.836	30932474
DeepCCS	[M-H]-	180.478	30932474
DeepCCS	[M-2H]-	214.006	30932474
DeepCCS	[M+Na]+	189.358	30932474
AllCCS	[M+H]+	190.5	32859911
AllCCS	[M+H-H2O]+	187.5	32859911
AllCCS	[M+NH4]+	193.3	32859911
AllCCS	[M+Na]+	194.1	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	191.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol	CC1=C(O)C=C(CCCCCCC\C=C/C\C=C\CC=C)C=C1O	3858.1	Standard polar	33892256
(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol	CC1=C(O)C=C(CCCCCCC\C=C/C\C=C\CC=C)C=C1O	2644.5	Standard non polar	33892256
(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol	CC1=C(O)C=C(CCCCCCC\C=C/C\C=C\CC=C)C=C1O	2846.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol,1TMS,isomer #1	C=CC/C=C/C/C=C\CCCCCCCC1=CC(O)=C(C)C(O[Si](C)(C)C)=C1	2758.0	Semi standard non polar	33892256
(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol,2TMS,isomer #1	C=CC/C=C/C/C=C\CCCCCCCC1=CC(O[Si](C)(C)C)=C(C)C(O[Si](C)(C)C)=C1	2764.1	Semi standard non polar	33892256
(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol,1TBDMS,isomer #1	C=CC/C=C/C/C=C\CCCCCCCC1=CC(O)=C(C)C(O[Si](C)(C)C(C)(C)C)=C1	3008.4	Semi standard non polar	33892256
(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol,2TBDMS,isomer #1	C=CC/C=C/C/C=C\CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=C(C)C(O[Si](C)(C)C(C)(C)C)=C1	3253.1	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 - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1920000000-70080dcbad083602bb6d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-5933400000-2cfb95c5376d72d3d8dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-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 - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-004i-0119000000-fff1f859d20d8d17d819	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-0h0c-5974000000-9673b8c1c9fb34f1cea1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-0fe3-3940000000-329b91f1c847a123310f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 10V, Negative-QTOF	splash10-004i-0009000000-6c9b97ba1c39f1d8d733	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 20V, Negative-QTOF	splash10-004i-0019000000-6eeed2183329af4a7410	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 40V, Negative-QTOF	splash10-01vx-6986000000-6b74d6aaf985519325dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 10V, Negative-QTOF	splash10-004i-0009000000-1b4fcf167b50545a3bdf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 20V, Negative-QTOF	splash10-004i-0129000000-82ce94b8f0709f8a3155	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 40V, Negative-QTOF	splash10-00ou-2491000000-eb8b34abf6cd33453099	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-0a6u-2191000000-682fa64f3024c78e69ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-0006-9340000000-448def49e63880169c1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-00ku-9600000000-d358e32a905b73d3e1f8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018372

KNApSAcK ID

Not Available

Chemspider ID

30777302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752490

PDB ID

Not Available

ChEBI ID

Not Available

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 (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol (HMDB0038908)

MOL for HMDB0038908 ((Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol)

3D MOL for HMDB0038908 ((Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol)

3D SDF for HMDB0038908 ((Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol)

3D-SDF for HMDB0038908 ((Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol)

PDB for HMDB0038908 ((Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol)

3D PDB for HMDB0038908 ((Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol)

SMILES for HMDB0038908 ((Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol)

INCHI for HMDB0038908 ((Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol)

Structure for HMDB0038908 ((Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol)

3D Structure for HMDB0038908 ((Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra