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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 23:50:45 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038524

Secondary Accession Numbers

HMDB38524

Metabolite Identification

Common Name

5-Tricosyl-1,3-benzenediol

Description

5-Tricosyl-1,3-benzenediol, also known as 1,3-dihydroxy-5-tricosylbenzene or 5-N-tricosylresorcinol, 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-Tricosyl-1,3-benzenediol is found, on average, in the highest concentration within a few different foods, such as breakfast cereal, rye bread, and hard wheats (Triticum durum) and in a lower concentration in common wheats (Triticum aestivum), barleys (Hordeum vulgare), and pasta. 5-Tricosyl-1,3-benzenediol has also been detected, but not quantified in, several different foods, such as cereals and cereal products, wheats (Triticum), annual wild rice (Zizania aquatica), spelts (Triticum spelta), and soy beans (Glycine max). This could make 5-tricosyl-1,3-benzenediol a potential biomarker for the consumption of these foods. 5-Tricosyl-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-Tricosyl-1,3-benzenediol.

Structure

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

  Mrv0541 05061310302D          

 31 31  0  0  0  0            999 V2000
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M  END

HMDB0038524
     RDKit          3D
5-Tricosyl-1,3-benzenediol
 83 83  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061310302D          

 31 31  0  0  0  0            999 V2000
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 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 29 25  2  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038524

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3

> <INCHI_KEY>
OHTBGMREZYLZQD-UHFFFAOYSA-N

> <FORMULA>
C29H52O2

> <MOLECULAR_WEIGHT>
432.722

> <EXACT_MASS>
432.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.43773801199652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.15

> <JCHEM_LOGP>
11.660047192

> <ALOGPS_LOGS>
-7.11

> <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>
136.28300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038524
     RDKit          3D
5-Tricosyl-1,3-benzenediol
 83 83  0  0  0  0  0  0  0  0999 V2000
  -10.6975   -1.7861   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4368   -1.4204   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5258   -0.5530   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779   -0.2502   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5450    0.4631    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812    0.8769    2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   -0.0537    2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -0.9803    2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -0.5321    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    0.1801   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    0.5900   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.5134   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    1.8430   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    2.7948   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    2.2037    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.9639    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    0.9067    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    1.2681   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    1.0718   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -0.2495   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -1.1615   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -2.4444   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430   -2.1966   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -1.6129   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   -2.4621    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7728   -1.9640    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697   -2.8614    1.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297   -0.6042    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    0.2487    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043    1.6137    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3213   -0.2602   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4204   -0.9289   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4148   -1.9529   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1298   -2.6664   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8271   -0.8557    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8943   -2.2861    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2621   -1.1670   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0260    0.3933   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718    0.4149   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7588   -1.2271   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1602    1.3818    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3046   -0.1401    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0359    1.4173    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974    1.7691    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109    0.6192    3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.6241    3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.5671    2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -1.8443    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.0023    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -1.4792    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.5295   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    1.0712    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    1.1237   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -0.2837   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    2.4505    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    0.9791    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.9232   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    2.3075   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    3.6700    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    3.2422   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    2.0689    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    3.0416    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    0.5244    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.1212    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -0.0540    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.7343    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    0.8821   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    2.4089   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    1.6367   -2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    1.7258   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -0.0959   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -0.7451   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -0.6997   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -1.5726   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316   -3.1936   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -2.8559   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446   -1.6278   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717   -3.2007   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225   -3.5120   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9855   -3.0917    2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6213   -0.2143    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080    2.0689   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    0.4719   -1.3286 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
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 12 55  1  0
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 14 60  1  0
 15 61  1  0
 15 62  1  0
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 19 70  1  0
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 20 72  1  0
 21 73  1  0
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 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 25 79  1  0
 27 80  1  0
 28 81  1  0
 30 82  1  0
 31 83  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      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      46.679 -25.410   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      44.011 -30.030   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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   27                                                       
CONECT   24   27   28                                                       
CONECT   25   27   29                                                       
CONECT   26   28   29                                                       
CONECT   27   23   24   25                                                  
CONECT   28   24   26   30                                                  
CONECT   29   25   26   31                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0038524
HETATM    1  C1  UNL     1     -10.697  -1.786  -0.855  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.437  -1.420  -0.076  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.526  -0.553  -0.898  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.278  -0.250  -0.104  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.545   0.463   1.136  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.481   0.877   2.051  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.590  -0.054   2.715  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.672  -0.980   2.075  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.562  -0.532   1.222  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.924   0.180  -0.027  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.687   0.590  -0.833  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.785   1.513  -0.072  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.611   1.843  -0.987  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.315   2.795  -0.243  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.835   2.204   0.991  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.580   0.964   0.917  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.904   0.907   0.282  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.027   1.268  -1.127  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.371   1.072  -1.765  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.933  -0.249  -2.021  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.113  -1.162  -0.887  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.861  -2.444  -1.302  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.243  -2.197  -1.781  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.167  -1.613  -0.800  1.00  0.00           C  
HETATM   25  C25 UNL     1       8.897  -2.462   0.046  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.773  -1.964   0.970  1.00  0.00           C  
HETATM   27  O1  UNL     1      10.470  -2.861   1.783  1.00  0.00           O  
HETATM   28  C27 UNL     1       9.930  -0.604   1.058  1.00  0.00           C  
HETATM   29  C28 UNL     1       9.223   0.249   0.237  1.00  0.00           C  
HETATM   30  O2  UNL     1       9.404   1.614   0.351  1.00  0.00           O  
HETATM   31  C29 UNL     1       8.321  -0.260  -0.714  1.00  0.00           C  
HETATM   32  H1  UNL     1     -11.420  -0.929  -0.789  1.00  0.00           H  
HETATM   33  H2  UNL     1     -10.415  -1.953  -1.907  1.00  0.00           H  
HETATM   34  H3  UNL     1     -11.130  -2.666  -0.377  1.00  0.00           H  
HETATM   35  H4  UNL     1      -9.827  -0.856   0.824  1.00  0.00           H  
HETATM   36  H5  UNL     1      -8.894  -2.286   0.314  1.00  0.00           H  
HETATM   37  H6  UNL     1      -8.262  -1.167  -1.805  1.00  0.00           H  
HETATM   38  H7  UNL     1      -9.026   0.393  -1.200  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.672   0.415  -0.808  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.759  -1.227  -0.026  1.00  0.00           H  
HETATM   41  H10 UNL     1      -8.160   1.382   0.879  1.00  0.00           H  
HETATM   42  H11 UNL     1      -8.305  -0.140   1.742  1.00  0.00           H  
HETATM   43  H12 UNL     1      -7.036   1.417   2.938  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.897   1.769   1.670  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.911   0.619   3.380  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.114  -0.624   3.564  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.180  -1.567   2.956  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.165  -1.844   1.544  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.751  -0.002   1.799  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.017  -1.479   0.883  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.484  -0.530  -0.699  1.00  0.00           H  
HETATM   52  H21 UNL     1      -4.531   1.071   0.041  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.066   1.124  -1.730  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.123  -0.284  -1.186  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.257   2.451   0.216  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.330   0.979   0.790  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.083   0.923  -1.226  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.021   2.308  -1.890  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.406   3.670   0.048  1.00  0.00           H  
HETATM   60  H29 UNL     1       1.012   3.242  -0.928  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.029   2.069   1.783  1.00  0.00           H  
HETATM   62  H31 UNL     1       1.466   3.042   1.490  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.745   0.524   1.982  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.945   0.121   0.448  1.00  0.00           H  
HETATM   65  H34 UNL     1       3.374  -0.054   0.613  1.00  0.00           H  
HETATM   66  H35 UNL     1       3.530   1.734   0.841  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.208   0.882  -1.788  1.00  0.00           H  
HETATM   68  H37 UNL     1       2.839   2.409  -1.173  1.00  0.00           H  
HETATM   69  H38 UNL     1       4.300   1.637  -2.774  1.00  0.00           H  
HETATM   70  H39 UNL     1       5.142   1.726  -1.216  1.00  0.00           H  
HETATM   71  H40 UNL     1       5.922  -0.096  -2.548  1.00  0.00           H  
HETATM   72  H41 UNL     1       4.239  -0.745  -2.810  1.00  0.00           H  
HETATM   73  H42 UNL     1       5.566  -0.700  -0.031  1.00  0.00           H  
HETATM   74  H43 UNL     1       4.093  -1.573  -0.569  1.00  0.00           H  
HETATM   75  H44 UNL     1       5.832  -3.194  -0.502  1.00  0.00           H  
HETATM   76  H45 UNL     1       5.275  -2.856  -2.150  1.00  0.00           H  
HETATM   77  H46 UNL     1       7.245  -1.628  -2.741  1.00  0.00           H  
HETATM   78  H47 UNL     1       7.672  -3.201  -2.062  1.00  0.00           H  
HETATM   79  H48 UNL     1       8.722  -3.512  -0.080  1.00  0.00           H  
HETATM   80  H49 UNL     1       9.985  -3.092   2.663  1.00  0.00           H  
HETATM   81  H50 UNL     1      10.621  -0.214   1.787  1.00  0.00           H  
HETATM   82  H51 UNL     1      10.108   2.069  -0.194  1.00  0.00           H  
HETATM   83  H52 UNL     1       7.803   0.472  -1.329  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   25   31
CONECT   25   26   79
CONECT   26   27   28   28
CONECT   27   80
CONECT   28   29   81
CONECT   29   30   31   31
CONECT   30   82
CONECT   31   83
END

HMDB0038524
     RDKit          3D
5-Tricosyl-1,3-benzenediol
 83 83  0  0  0  0  0  0  0  0999 V2000
  -10.6975   -1.7861   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4368   -1.4204   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5258   -0.5530   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779   -0.2502   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5450    0.4631    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812    0.8769    2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   -0.0537    2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -0.9803    2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -0.5321    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    0.1801   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    0.5900   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.5134   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    1.8430   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    2.7948   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    2.2037    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.9639    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    0.9067    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    1.2681   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    1.0718   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -0.2495   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -1.1615   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -2.4444   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430   -2.1966   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -1.6129   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   -2.4621    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7728   -1.9640    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697   -2.8614    1.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297   -0.6042    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    0.2487    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043    1.6137    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3213   -0.2602   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4204   -0.9289   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4148   -1.9529   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1298   -2.6664   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8271   -0.8557    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8943   -2.2861    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2621   -1.1670   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0260    0.3933   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718    0.4149   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7588   -1.2271   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1602    1.3818    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3046   -0.1401    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0359    1.4173    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974    1.7691    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109    0.6192    3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.6241    3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.5671    2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -1.8443    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.0023    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -1.4792    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.5295   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    1.0712    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    1.1237   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -0.2837   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    2.4505    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    0.9791    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.9232   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    2.3075   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    3.6700    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    3.2422   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    2.0689    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    3.0416    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    0.5244    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.1212    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -0.0540    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.7343    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    0.8821   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    2.4089   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    1.6367   -2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    1.7258   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -0.0959   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -0.7451   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -0.6997   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -1.5726   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316   -3.1936   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -2.8559   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446   -1.6278   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717   -3.2007   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225   -3.5120   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9855   -3.0917    2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6213   -0.2143    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080    2.0689   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    0.4719   -1.3286 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 25 79  1  0
 27 80  1  0
 28 81  1  0
 30 82  1  0
 31 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Dihydroxy-5-N-tricosylbenzene	ChEBI
1,3-Dihydroxy-5-tricosylbenzene	ChEBI
5-N-Tricosylresorcinol	ChEBI
5-Tricosylresorcinol	HMDB

Chemical Formula

C₂₉H₅₂O₂

Average Molecular Weight

432.722

Monoisotopic Molecular Weight

432.396730908

IUPAC Name

5-tricosylbenzene-1,3-diol

Traditional Name

5-tricosylbenzene-1,3-diol

CAS Registry Number

70110-60-0

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3

InChI Key

OHTBGMREZYLZQD-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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18768490)

Cellular substructure

Membrane (HMDB: HMDB0038524)
Cell membrane (HMDB: HMDB0038524)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038524)

Source

Exogenous

Exogenous (HMDB: HMDB0038524)

Food

Food (HMDB: HMDB0038524)

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: HMDB0038524)
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: HMDB0038524)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038524)

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	3.4e-05 g/L	ALOGPS
logP	10.15	ALOGPS
logP	11.66	ChemAxon
logS	-7.1	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	22	ChemAxon
Refractivity	136.28 m³·mol⁻¹	ChemAxon
Polarizability	59.44 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]+	216.381	31661259
DarkChem	[M-H]-	217.023	31661259
DeepCCS	[M+H]+	218.834	30932474
DeepCCS	[M-H]-	216.284	30932474
DeepCCS	[M-2H]-	249.487	30932474
DeepCCS	[M+Na]+	225.821	30932474
AllCCS	[M+H]+	227.0	32859911
AllCCS	[M+H-H2O]+	225.1	32859911
AllCCS	[M+NH4]+	228.9	32859911
AllCCS	[M+Na]+	229.4	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	223.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Tricosyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	4400.1	Standard polar	33892256
5-Tricosyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3531.0	Standard non polar	33892256
5-Tricosyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3688.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Tricosyl-1,3-benzenediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	3537.1	Semi standard non polar	33892256
5-Tricosyl-1,3-benzenediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3527.9	Semi standard non polar	33892256
5-Tricosyl-1,3-benzenediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3784.3	Semi standard non polar	33892256
5-Tricosyl-1,3-benzenediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4025.7	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-Tricosyl-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-3960000000-607d4efd2520776db847	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Tricosyl-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive	splash10-03k9-9580030000-3b055628038b70b0266e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Tricosyl-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-Tricosyl-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-Tricosyl-1,3-benzenediol 10V, Positive-QTOF	splash10-001i-0011900000-d0e9fdff29d0239e6696	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 20V, Positive-QTOF	splash10-053r-1598300000-f161b7f27a984ded5bee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 40V, Positive-QTOF	splash10-052f-5696000000-6488543f72f8364dbcc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 10V, Negative-QTOF	splash10-001i-0000900000-da51a0e14f537c9115f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 20V, Negative-QTOF	splash10-001i-0000900000-ae0f462b63285df7fbdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 40V, Negative-QTOF	splash10-05n0-1569400000-77c3fff44d1cf67df794	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 10V, Negative-QTOF	splash10-001i-0000900000-7334716c64d1f81101b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 20V, Negative-QTOF	splash10-001i-0000900000-9c3755787761c430a977	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 40V, Negative-QTOF	splash10-00dr-3903200000-a1387f18c64e549b046d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 10V, Positive-QTOF	splash10-001i-1002900000-93bd9c309aa3710c0af6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 20V, Positive-QTOF	splash10-00lr-9417800000-ae2c5c8bba770a83b7d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosyl-1,3-benzenediol 40V, Positive-QTOF	splash10-052f-9201000000-4ab76a536966becdd8fe	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	0.0117 +/- 0.00650 uM	Adult (>18 years old)	Female	Normal	18768490	details
Blood	Detected and Quantified	0.00626 uM	Adult (>18 years old)	Both	Normal	20502476	details
Blood	Detected and Quantified	0.00645 uM	Adult (>18 years old)	Both	Normal	20502476	details
Blood	Detected and Quantified	0.0103 +/- 0.00460 uM	Adult (>18 years old)	Female	Normal	18768490	details
Blood	Detected and Quantified	0.007 uM	Adult (>18 years old)	Both	Normal	23388668	details
Blood	Detected and Quantified	0.011 uM	Adult (>18 years old)	Both	Normal	21775523	details
Blood	Detected and Quantified	0.013 uM	Adult (>18 years old)	Both	Normal	21775523	details
Blood	Detected and Quantified	0.0113 +/- 0.00600 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

699

FooDB ID

FDB017907

KNApSAcK ID

Not Available

Chemspider ID

136953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155462

PDB ID

Not Available

ChEBI ID

145969

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-Tricosyl-1,3-benzenediol (HMDB0038524)

MOL for HMDB0038524 (5-Tricosyl-1,3-benzenediol)

3D MOL for HMDB0038524 (5-Tricosyl-1,3-benzenediol)

3D SDF for HMDB0038524 (5-Tricosyl-1,3-benzenediol)

3D-SDF for HMDB0038524 (5-Tricosyl-1,3-benzenediol)

PDB for HMDB0038524 (5-Tricosyl-1,3-benzenediol)

3D PDB for HMDB0038524 (5-Tricosyl-1,3-benzenediol)

SMILES for HMDB0038524 (5-Tricosyl-1,3-benzenediol)

INCHI for HMDB0038524 (5-Tricosyl-1,3-benzenediol)

Structure for HMDB0038524 (5-Tricosyl-1,3-benzenediol)

3D Structure for HMDB0038524 (5-Tricosyl-1,3-benzenediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra