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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:15:25 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038909

Secondary Accession Numbers

HMDB38909

Metabolite Identification

Common Name

2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol

Description

2-Methyl-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. 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol has been detected, but not quantified in, nuts. This could make 2-methyl-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 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol.

Structure

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

HMDB0038909
     RDKit          3D
2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol
 58 58  0  0  0  0  0  0  0  0999 V2000
   -7.7633   -1.4719    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496   -2.3637   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762   -1.5201   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -0.6082   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -0.6953   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.1913   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.5517   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.4780   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    0.2885   -1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    1.2997   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    2.2218   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    3.2797    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    2.7436    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    1.9088    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    1.3447    2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    0.4720    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    1.0306    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    0.2138    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    0.7729   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697   -1.1340    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -1.9602   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -1.6700    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -3.0288    0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.8618    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  1  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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 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038909

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/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/h5-6,8-9,17-18,23-24H,3-4,7,10-16H2,1-2H3/b6-5+,9-8-

> <INCHI_KEY>
IZGYQWUVUWZOPQ-NKEWZBFXSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.420954701165606

> <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-dien-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
7.80

> <JCHEM_LOGP>
7.893075948

> <ALOGPS_LOGS>
-5.90

> <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>
106.74939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038909
     RDKit          3D
2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol
 58 58  0  0  0  0  0  0  0  0999 V2000
   -7.7633   -1.4719    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496   -2.3637   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762   -1.5201   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -0.6082   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -0.6953   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.1913   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.5517   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.4780   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    0.2885   -1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6313    0.2138    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    0.7729   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697   -1.1340    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -1.9602   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1948    1.0717    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    2.1806    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.7830    3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    2.0799    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2096    0.1897   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -3.0282   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -1.7640   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3114   -1.7750   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -3.4956    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -1.2918    2.2464 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
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  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    HMDB0038909
HETATM    1  C1  UNL     1      -7.763  -1.472   0.812  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.150  -2.364  -0.227  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.576  -1.520  -1.337  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.538  -0.608  -0.819  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.305  -0.695  -1.294  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.204   0.191  -0.820  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.090  -0.552  -0.229  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.877  -0.478  -0.725  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.405   0.289  -1.871  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.684   1.300  -1.476  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.076   2.222  -0.475  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.008   3.280   0.022  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.228   2.744   0.694  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.837   1.909   1.888  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.040   1.345   2.600  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.860   0.472   1.721  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.878   1.031   0.983  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.631   0.214   0.172  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.662   0.773  -0.576  1.00  0.00           O  
HETATM   20  C19 UNL     1       5.370  -1.134   0.102  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.227  -1.960  -0.799  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.348  -1.670   0.848  1.00  0.00           C  
HETATM   23  O2  UNL     1       4.097  -3.029   0.766  1.00  0.00           O  
HETATM   24  C22 UNL     1       3.591  -0.862   1.660  1.00  0.00           C  
HETATM   25  H1  UNL     1      -7.607  -0.393   0.570  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.345  -1.733   1.792  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.865  -1.654   0.874  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.312  -2.981   0.175  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.875  -3.088  -0.661  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.180  -2.206  -2.113  1.00  0.00           H  
HETATM   31  H7  UNL     1      -7.423  -0.977  -1.816  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.703   0.143  -0.067  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.061  -1.427  -2.053  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.869   0.754  -1.697  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.599   0.885  -0.042  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.239  -1.202   0.660  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.100  -1.079  -0.207  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.099  -0.459  -2.560  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.110   0.834  -2.471  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.532   0.722  -1.025  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.092   1.801  -2.369  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.778   2.744  -0.975  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.353   1.611   0.340  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.272   3.930  -0.836  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.458   3.906   0.753  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.807   3.608   1.087  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.911   2.208   0.006  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.321   2.578   2.600  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.195   1.072   1.561  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.659   2.181   2.992  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.671   0.783   3.478  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.098   2.080   1.023  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.210   0.190  -1.164  1.00  0.00           H  
HETATM   54  H30 UNL     1       6.061  -3.028  -0.545  1.00  0.00           H  
HETATM   55  H31 UNL     1       5.937  -1.764  -1.833  1.00  0.00           H  
HETATM   56  H32 UNL     1       7.311  -1.775  -0.623  1.00  0.00           H  
HETATM   57  H33 UNL     1       3.370  -3.496   1.279  1.00  0.00           H  
HETATM   58  H34 UNL     1       2.786  -1.292   2.246  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5    5   32
CONECT    5    6   33
CONECT    6    7   34   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   17   24
CONECT   17   18   52
CONECT   18   19   20   20
CONECT   19   53
CONECT   20   21   22
CONECT   21   54   55   56
CONECT   22   23   24   24
CONECT   23   57
CONECT   24   58
END

HMDB0038909
     RDKit          3D
2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol
 58 58  0  0  0  0  0  0  0  0999 V2000
   -7.7633   -1.4719    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496   -2.3637   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762   -1.5201   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -0.6082   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -0.6953   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.1913   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.5517   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.4780   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    0.2885   -1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    1.2997   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    2.2218   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    3.2797    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    2.7436    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    1.9088    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    1.3447    2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    0.4720    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    1.0306    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    0.2138    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    0.7729   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697   -1.1340    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -1.9602   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -1.6700    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -3.0288    0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.8618    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6067   -0.3933    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3453   -1.7333    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8651   -1.6540    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121   -2.9814    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8752   -3.0878   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801   -2.2062   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4226   -0.9766   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035    0.1431   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -1.4269   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    0.7539   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    0.8846   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -1.2020    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -1.0788   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.4587   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.8341   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.7225   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    1.8008   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    2.7439   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.6106    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    3.9298   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    3.9056    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    3.6085    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    2.2081    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    2.5775    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    1.0717    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    2.1806    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.7830    3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    2.0799    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2096    0.1897   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -3.0282   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -1.7640   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3114   -1.7750   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -3.4956    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -1.2918    2.2464 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
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol, 9ci	HMDB

Chemical Formula

C₂₂H₃₄O₂

Average Molecular Weight

330.5042

Monoisotopic Molecular Weight

330.255880332

IUPAC Name

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

Traditional Name

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

CAS Registry Number

50423-14-8

SMILES

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

InChI Identifier

InChI=1S/C22H34O2/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/h5-6,8-9,17-18,23-24H,3-4,7,10-16H2,1-2H3/b6-5+,9-8-

InChI Key

IZGYQWUVUWZOPQ-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

Cellular substructure

Membrane (HMDB: HMDB0038909)
Cell membrane (HMDB: HMDB0038909)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038909)

Source

Exogenous

Exogenous (HMDB: HMDB0038909)

Food

Food (HMDB: HMDB0038909)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0038909)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038909)

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	0.0017 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	0.00041 g/L	ALOGPS
logP	7.8	ALOGPS
logP	7.89	ChemAxon
logS	-5.9	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	106.75 m³·mol⁻¹	ChemAxon
Polarizability	41.42 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]+	189.556	31661259
DarkChem	[M-H]-	188.94	31661259
DeepCCS	[M+H]+	197.682	30932474
DeepCCS	[M-H]-	195.324	30932474
DeepCCS	[M-2H]-	228.232	30932474
DeepCCS	[M+Na]+	203.922	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	194.2	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	190.9	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	194.6	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.	10.51 minutes	32390414
Predicted by Siyang on May 30, 2022	25.2658 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3234.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	658.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	280.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	410.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	743.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1354.2 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	936.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2373.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	833.7 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	2095.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	875.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	611.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	498.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	512.4 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol	CCC\C=C\C\C=C/CCCCCCCC1=CC(O)=C(C)C(O)=C1	3759.1	Standard polar	33892256
2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol	CCC\C=C\C\C=C/CCCCCCCC1=CC(O)=C(C)C(O)=C1	2736.4	Standard non polar	33892256
2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol	CCC\C=C\C\C=C/CCCCCCCC1=CC(O)=C(C)C(O)=C1	2836.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol,1TMS,isomer #1	CCC/C=C/C/C=C\CCCCCCCC1=CC(O)=C(C)C(O[Si](C)(C)C)=C1	2775.0	Semi standard non polar	33892256
2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol,2TMS,isomer #1	CCC/C=C/C/C=C\CCCCCCCC1=CC(O[Si](C)(C)C)=C(C)C(O[Si](C)(C)C)=C1	2773.1	Semi standard non polar	33892256
2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol,1TBDMS,isomer #1	CCC/C=C/C/C=C\CCCCCCCC1=CC(O)=C(C)C(O[Si](C)(C)C(C)(C)C)=C1	3046.1	Semi standard non polar	33892256
2-Methyl-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)=C(C)C(O[Si](C)(C)C(C)(C)C)=C1	3254.0	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 - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fe0-1910000000-9f24a6fecab8ce159fac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-6923500000-51d442f2d98621a2e618	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-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 - 2-Methyl-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-001i-1119000000-0ab10fe2a74a869f0863	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-001l-4962000000-97249a40bd63272d6250	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-0006-4930000000-5268895db9538913debb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 10V, Negative-QTOF	splash10-004i-0009000000-6c81a856a6544f28428e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 20V, Negative-QTOF	splash10-004i-0019000000-0e803c707ccf9eeecade	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 40V, Negative-QTOF	splash10-03kd-4975000000-d9cbef5dcdae2279b004	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 10V, Negative-QTOF	splash10-004i-0009000000-3ce74a6a7248d0765554	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 20V, Negative-QTOF	splash10-004i-0119000000-9ef9a80d3b9caa981f5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 40V, Negative-QTOF	splash10-00kr-3921000000-5cb7f72ac2acc3314ad6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-001i-1129000000-f5eb1365f24e1b49c7a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-053r-9624000000-11ab537f18828c652fc6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-0693-9300000000-aadfb730cb4c001c8b56	2021-09-23	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

FDB018373

KNApSAcK ID

Not Available

Chemspider ID

30777303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752491

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872611

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 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol (HMDB0038909)

MOL for HMDB0038909 (2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol)

3D MOL for HMDB0038909 (2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol)

3D SDF for HMDB0038909 (2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol)

3D-SDF for HMDB0038909 (2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol)

PDB for HMDB0038909 (2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol)

3D PDB for HMDB0038909 (2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol)

SMILES for HMDB0038909 (2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol)

INCHI for HMDB0038909 (2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol)

Structure for HMDB0038909 (2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol)

3D Structure for HMDB0038909 (2-Methyl-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