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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 23:51:04 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038530

Secondary Accession Numbers

HMDB38530

Metabolite Identification

Common Name

5-Heptadecyl-1,3-benzenediol

Description

5-Heptadecyl-1,3-benzenediol, also known as 5-N-heptadecylresorcinol, 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-Heptadecyl-1,3-benzenediol is found, on average, in the highest concentration within a few different foods, such as rye bread, ryes (Secale cereale), and breakfast cereal and in a lower concentration in wheat bread, pasta, and common wheats (Triticum aestivum). 5-Heptadecyl-1,3-benzenediol has also been detected, but not quantified in, several different foods, such as corns (Zea mays), tartary buckwheats (Fagopyrum tataricum), oriental wheats (Triticum turanicum), millets (Panicum miliaceum), and oats (Avena sativa). This could make 5-heptadecyl-1,3-benzenediol a potential biomarker for the consumption of these foods. 5-Heptadecyl-1,3-benzenediol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 5-Heptadecyl-1,3-benzenediol.

Structure

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

HMDB0038530
     RDKit          3D
5-Heptadecyl-1,3-benzenediol
 65 65  0  0  0  0  0  0  0  0999 V2000
    7.6335    1.2382    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4774   -0.1568    1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111   -1.2316    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -1.2820   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -1.4543   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -0.4536    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.9141   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    1.7895    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.3078    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    1.2107   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    0.7199    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.6346   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    0.1737   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -1.1706   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9690    1.3814   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309111715522D          

 25 25  0  0  0  0            999 V2000
    4.2864   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5729   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2873  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0016   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7161  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1449  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5737  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2881   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0025  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8602  -11.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038530

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3

> <INCHI_KEY>
BBGNINPPDHJETF-UHFFFAOYSA-N

> <FORMULA>
C23H40O2

> <MOLECULAR_WEIGHT>
348.5625

> <EXACT_MASS>
348.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59573450006682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-heptadecylbenzene-1,3-diol

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
8.992635202

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
108.67699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-heptadecylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038530
     RDKit          3D
5-Heptadecyl-1,3-benzenediol
 65 65  0  0  0  0  0  0  0  0999 V2000
    7.6335    1.2382    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4774   -0.1568    1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111   -1.2316    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -1.2820   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -1.4543   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -0.4536    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.9141   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    1.7895    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.3078    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    1.2107   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    0.7199    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6875   -1.8162    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4073   -1.2113   -1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568   -0.2978   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5061   -0.7517   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905    0.0160    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6418   -0.4792    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0439    1.2856    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5490    2.1038    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    0.3411    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.4639   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    2.1943   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    1.4135    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -0.2622    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.5911   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -0.1325   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    0.3010   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    0.9615   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.9127   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.1724    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -2.7630    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -1.1952    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -2.8241   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -2.9651   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -0.6965   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553   -1.8668   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966   -1.7657   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8694   -1.4171    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342    1.9103    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065    3.8004   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    1.3814   -0.8031 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 25 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-17         0                                  
HETATM    1  C   UNK     0       8.001 -18.478   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.335 -19.248   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -18.478   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.002 -19.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.336 -18.478   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.669 -19.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.003 -18.478   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.336 -19.248   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.670 -18.478   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.003 -19.248   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.337 -18.478   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.670 -19.248   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.004 -18.478   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.338 -19.248   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.671 -18.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.005 -19.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.338 -18.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.005 -18.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.672 -20.788   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.339 -20.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.672 -19.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.339 -19.248   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.005 -21.558   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      34.672 -18.478   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      32.005 -23.098   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   21                                                       
CONECT   18   21   22                                                       
CONECT   19   21   23                                                       
CONECT   20   22   23                                                       
CONECT   21   17   18   19                                                  
CONECT   22   18   20   24                                                  
CONECT   23   19   20   25                                                  
CONECT   24   22                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0038530
HETATM    1  C1  UNL     1       7.633   1.238   0.968  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.477  -0.157   1.508  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.511  -1.232   0.494  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.513  -1.282  -0.583  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.089  -1.454  -0.283  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.324  -0.454   0.473  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.227   0.914  -0.161  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.422   1.789   0.771  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.041   1.308   1.046  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.214   1.211  -0.214  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.192   0.720   0.135  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.987   0.635  -1.137  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.414   0.174  -0.831  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.402  -1.171  -0.204  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.687  -1.816   0.156  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.672  -2.176  -0.853  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.407  -1.211  -1.677  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.257  -0.298  -0.881  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.506  -0.752  -0.494  1.00  0.00           C  
HETATM   20  C20 UNL     1      -8.391   0.016   0.228  1.00  0.00           C  
HETATM   21  O1  UNL     1      -9.642  -0.479   0.600  1.00  0.00           O  
HETATM   22  C21 UNL     1      -8.044   1.286   0.591  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.812   1.761   0.220  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.462   3.051   0.589  1.00  0.00           O  
HETATM   25  C23 UNL     1      -5.923   0.974  -0.513  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.540   1.238  -0.151  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.783   1.848   1.330  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.580   1.707   1.282  1.00  0.00           H  
HETATM   29  H4  UNL     1       8.402  -0.322   2.153  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.661  -0.171   2.234  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.606  -2.207   1.056  1.00  0.00           H  
HETATM   32  H7  UNL     1       8.545  -1.157   0.008  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.719  -0.437  -1.304  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.800  -2.184  -1.230  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.009  -2.426   0.318  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.533  -1.737  -1.231  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.493  -0.426   1.564  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.231  -0.824   0.426  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.583   0.813  -1.089  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.163   1.411  -0.375  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.317   2.808   0.291  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.002   1.981   1.697  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.549   2.104   1.669  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.040   0.341   1.603  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.609   0.464  -0.933  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.167   2.194  -0.696  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.640   1.413   0.868  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.058  -0.262   0.642  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.007   1.591  -1.691  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.499  -0.133  -1.790  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.046   0.301  -1.701  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.777   0.961  -0.088  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.843  -1.913  -0.866  1.00  0.00           H  
HETATM   54  H29 UNL     1      -1.770  -1.172   0.743  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.413  -2.763   0.753  1.00  0.00           H  
HETATM   56  H31 UNL     1      -4.170  -1.195   1.012  1.00  0.00           H  
HETATM   57  H32 UNL     1      -5.482  -2.824  -0.342  1.00  0.00           H  
HETATM   58  H33 UNL     1      -4.196  -2.965  -1.541  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.855  -0.697  -2.486  1.00  0.00           H  
HETATM   60  H35 UNL     1      -6.155  -1.867  -2.289  1.00  0.00           H  
HETATM   61  H36 UNL     1      -7.797  -1.766  -0.777  1.00  0.00           H  
HETATM   62  H37 UNL     1      -9.869  -1.417   0.319  1.00  0.00           H  
HETATM   63  H38 UNL     1      -8.734   1.910   1.165  1.00  0.00           H  
HETATM   64  H39 UNL     1      -6.707   3.800  -0.072  1.00  0.00           H  
HETATM   65  H40 UNL     1      -4.969   1.381  -0.803  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   19   25
CONECT   19   20   61
CONECT   20   21   22   22
CONECT   21   62
CONECT   22   23   63
CONECT   23   24   25   25
CONECT   24   64
CONECT   25   65
END

HMDB0038530
     RDKit          3D
5-Heptadecyl-1,3-benzenediol
 65 65  0  0  0  0  0  0  0  0999 V2000
    7.6335    1.2382    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4774   -0.1568    1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111   -1.2316    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -1.2820   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -1.4543   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -0.4536    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.9141   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    1.7895    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.3078    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    1.2107   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    0.7199    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.6346   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    0.1737   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -1.1706   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -1.8162    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -2.1756   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4073   -1.2113   -1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568   -0.2978   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5061   -0.7517   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905    0.0160    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6418   -0.4792    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0439    1.2856    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118    1.7610    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4620    3.0508    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    0.9743   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    1.2384   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826    1.8481    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805    1.7070    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017   -0.3219    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -0.1714    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -2.2067    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.1565    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -0.4373   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999   -2.1842   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -2.4265    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -1.7369   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -0.4257    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -0.8243    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    0.8133   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    1.4110   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    2.8081    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.9811    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    2.1038    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    0.3411    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.4639   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    2.1943   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    1.4135    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -0.2622    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.5911   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -0.1325   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    0.3010   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    0.9615   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.9127   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.1724    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -2.7630    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -1.1952    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -2.8241   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -2.9651   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -0.6965   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553   -1.8668   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966   -1.7657   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8694   -1.4171    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342    1.9103    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065    3.8004   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    1.3814   -0.8031 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  1  0
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 23 24  1  0
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  1 26  1  0
  1 27  1  0
  1 28  1  0
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  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
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 17 59  1  0
 17 60  1  0
 19 61  1  0
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 22 63  1  0
 24 64  1  0
 25 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Dihydroxy-5-N-heptadecylbenzene	ChEBI
5-Heptadecyl-1,3-dihydroxybenzene	ChEBI
5-N-Heptadecylresorcinol	ChEBI
5-Heptadecylbenzene-1,3-diol	HMDB
5-Heptadecylresorcinol	HMDB

Chemical Formula

C₂₃H₄₀O₂

Average Molecular Weight

348.5625

Monoisotopic Molecular Weight

348.302830524

IUPAC Name

5-heptadecylbenzene-1,3-diol

Traditional Name

5-heptadecylbenzene-1,3-diol

CAS Registry Number

41442-57-3

SMILES

CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3

InChI Key

BBGNINPPDHJETF-UHFFFAOYSA-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

Cell membrane (HMDB: HMDB0038530)

Biofluid or Excreta

Blood (HMDB: HMDB0038530)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18768490)

Cellular substructure

Membrane (HMDB: HMDB0038530)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038530)

Source

Exogenous

Food

Food (HMDB: HMDB0038530)

Cereal and cereal product

Leavened bread

Wheat bread (FooDB: FOOD00808)
Rye bread (FooDB: FOOD00809)

Cereal

Cereal product

Breakfast cereal (FooDB: FOOD00270)
Pasta (FooDB: FOOD00273)
Whole grain cereal products (HMDB: HMDB0038530)
Flour (FooDB: FOOD00799)
Bulgur (FooDB: FOOD00741)

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Endogenous

Plant

Poaceae (HMDB: HMDB0038530)

Not Available

Nutrient (HMDB: HMDB0038530)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	91 - 93 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	8.79	ALOGPS
logP	8.99	ChemAxon
logS	-6.3	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	16	ChemAxon
Refractivity	108.68 m³·mol⁻¹	ChemAxon
Polarizability	46.6 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]+	192.361	31661259
DarkChem	[M-H]-	194.739	31661259
DeepCCS	[M+H]+	196.739	30932474
DeepCCS	[M-H]-	194.313	30932474
DeepCCS	[M-2H]-	227.392	30932474
DeepCCS	[M+Na]+	203.082	30932474
AllCCS	[M+H]+	199.0	32859911
AllCCS	[M+H-H2O]+	196.3	32859911
AllCCS	[M+NH4]+	201.4	32859911
AllCCS	[M+Na]+	202.1	32859911
AllCCS	[M-H]-	196.9	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	201.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Heptadecyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3816.3	Standard polar	33892256
5-Heptadecyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	2955.2	Standard non polar	33892256
5-Heptadecyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3044.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Heptadecyl-1,3-benzenediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	2945.5	Semi standard non polar	33892256
5-Heptadecyl-1,3-benzenediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2902.6	Semi standard non polar	33892256
5-Heptadecyl-1,3-benzenediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3192.7	Semi standard non polar	33892256
5-Heptadecyl-1,3-benzenediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3390.9	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-Heptadecyl-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-5941000000-d13e6df10977cf890439	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Heptadecyl-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-9532300000-bf19d242220c6a1c2a04	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Heptadecyl-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-Heptadecyl-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 - 5-Heptadecyl-1,3-benzenediol 10V, Positive-QTOF	splash10-0002-0119000000-b6398e0c57ef84e31175	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 20V, Positive-QTOF	splash10-002b-4894000000-d37e771201705766d43e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 40V, Positive-QTOF	splash10-052f-8591000000-f747f4616c1ca2eba49e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 10V, Negative-QTOF	splash10-0002-0009000000-2cf6b2642f5e5530239a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 20V, Negative-QTOF	splash10-0002-0009000000-89a27fd58f54720b53af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 40V, Negative-QTOF	splash10-0ae9-2869000000-330ae90be36002cdc7ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 10V, Negative-QTOF	splash10-0002-0009000000-9951fbdc6c5a0edd2259	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 20V, Negative-QTOF	splash10-0002-0009000000-2aa1f1f009d054844e78	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 40V, Negative-QTOF	splash10-00dr-4943000000-9e92bec88cf67476a4ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 10V, Positive-QTOF	splash10-0002-1019000000-45d744025c9ae439309c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 20V, Positive-QTOF	splash10-0002-7559000000-7f6bb7b747b6edea51c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptadecyl-1,3-benzenediol 40V, Positive-QTOF	splash10-052f-9200000000-19b8f9e8b1b6e3fd1fa7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0109 +/- 0.00610 uM	Adult (>18 years old)	Female	Normal	18768490	details
Blood	Detected and Quantified	0.00505 uM	Adult (>18 years old)	Both	Normal	20502476	details
Blood	Detected and Quantified	0.0053 uM	Adult (>18 years old)	Both	Normal	20502476	details
Blood	Detected and Quantified	0.00920 +/- 0.00430 uM	Adult (>18 years old)	Female	Normal	18768490	details
Blood	Detected and Quantified	0.005 uM	Adult (>18 years old)	Both	Normal	21775523	details
Blood	Detected and Quantified	0.006 uM	Adult (>18 years old)	Both	Normal	21775523	details
Blood	Detected and Quantified	0.006 uM	Adult (>18 years old)	Both	Normal	23388668	details
Blood	Detected and Quantified	0.0105 +/- 0.00570 uM	Adult (>18 years old)	Female	Normal	18768490	details

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

692

FooDB ID

FDB017915

KNApSAcK ID

Not Available

Chemspider ID

158044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181700

PDB ID

Not Available

ChEBI ID

145967

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 5-Heptadecyl-1,3-benzenediol (HMDB0038530)

MOL for HMDB0038530 (5-Heptadecyl-1,3-benzenediol)

3D MOL for HMDB0038530 (5-Heptadecyl-1,3-benzenediol)

3D SDF for HMDB0038530 (5-Heptadecyl-1,3-benzenediol)

3D-SDF for HMDB0038530 (5-Heptadecyl-1,3-benzenediol)

PDB for HMDB0038530 (5-Heptadecyl-1,3-benzenediol)

3D PDB for HMDB0038530 (5-Heptadecyl-1,3-benzenediol)

SMILES for HMDB0038530 (5-Heptadecyl-1,3-benzenediol)

INCHI for HMDB0038530 (5-Heptadecyl-1,3-benzenediol)

Structure for HMDB0038530 (5-Heptadecyl-1,3-benzenediol)

3D Structure for HMDB0038530 (5-Heptadecyl-1,3-benzenediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra