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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-03-23 05:52:27 UTC

Update Date

2022-09-22 18:34:30 UTC

HMDB ID

HMDB0062720

Secondary Accession Numbers

HMDB62720

Metabolite Identification

Common Name

Thymol Sulfate

Description

Thymol Sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Thymol Sulfate is an extremely strong acidic compound (based on its pKa).

Structure

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

HMDB0062720
     RDKit          3D
Thymol Sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.3419   -2.1250   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -1.1836   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    0.0516   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8982   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.5221   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    1.4852   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.5767   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    2.1465    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -0.7198    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.0745    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -1.8995    0.2163 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2882   -1.4280   -1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -3.3837    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -1.5896    0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -1.5860    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -1.6157   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -2.8466   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -2.6690    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    0.3153   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    1.8645   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    1.0605   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    3.1906   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    3.2517   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    2.1098   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.9621    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    2.6458    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    1.4131    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -1.7996    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -2.5733    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv1652303102017002D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062720

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(OS(O)(=O)=O)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)

> <INCHI_KEY>
NODSEPOUFZPJEQ-UHFFFAOYSA-N

> <FORMULA>
C10H14O4S

> <MOLECULAR_WEIGHT>
230.28

> <EXACT_MASS>
230.061280105

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.952548195704942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-methyl-2-(propan-2-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
2.9527976879999995

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.662218680624913

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
57.262699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-isopropyl-5-methylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062720
     RDKit          3D
Thymol Sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.3419   -2.1250   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -1.1836   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    0.0516   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8982   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.5221   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    1.4852   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.5767   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    2.1465    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -0.7198    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.0745    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -1.8995    0.2163 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2882   -1.4280   -1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -3.3837    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -1.5896    0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -1.5860    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -1.6157   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -2.8466   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -2.6690    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    0.3153   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    1.8645   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    1.0605   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    3.1906   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    3.2517   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    2.1098   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.9621    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    2.6458    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    1.4131    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -1.7996    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -2.5733    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       5.335   1.540   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       4.565   0.206   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.105   2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   15                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    4                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0062720
HETATM    1  C1  UNL     1      -3.342  -2.125  -0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.205  -1.184  -0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.320   0.052  -0.764  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.235   0.898  -0.729  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.067   0.522  -0.098  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.051   1.485  -0.041  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.827   2.577  -1.077  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.967   2.146   1.354  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.017  -0.720   0.503  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.216  -1.075   1.131  1.00  0.00           O  
HETATM   11  S1  UNL     1       2.412  -1.900   0.216  1.00  0.00           S  
HETATM   12  O2  UNL     1       2.288  -1.428  -1.203  1.00  0.00           O  
HETATM   13  O3  UNL     1       2.162  -3.384   0.199  1.00  0.00           O  
HETATM   14  O4  UNL     1       3.920  -1.590   0.838  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.050  -1.586   0.485  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.301  -1.616  -0.358  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.181  -2.847  -0.962  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.380  -2.669   0.811  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.263   0.315  -1.262  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.369   1.865  -1.227  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.047   1.061  -0.206  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.773   3.191  -1.190  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.032   3.252  -0.759  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.683   2.110  -2.073  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.203   2.962   1.229  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.912   2.646   1.625  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.583   1.413   2.061  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.603  -1.800   0.152  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.983  -2.573   0.963  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6    9
CONECT    6    7    8   21
CONECT    7   22   23   24
CONECT    8   25   26   27
CONECT    9   10   15   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   28
CONECT   15   29
END

HMDB0062720
     RDKit          3D
Thymol Sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.3419   -2.1250   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -1.1836   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    0.0516   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8982   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.5221   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    1.4852   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.5767   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    2.1465    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -0.7198    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.0745    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -1.8995    0.2163 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2882   -1.4280   -1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -3.3837    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -1.5896    0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -1.5860    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -1.6157   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -2.8466   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -2.6690    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    0.3153   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    1.8645   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    1.0605   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    3.1906   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    3.2517   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    2.1098   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.9621    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    2.6458    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    1.4131    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -1.7996    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -2.5733    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Thymol sulfuric acid	Generator
Thymol sulphate	Generator
Thymol sulphuric acid	Generator

Chemical Formula

C₁₀H₁₄O₄S

Average Molecular Weight

230.28

Monoisotopic Molecular Weight

230.061280105

IUPAC Name

[5-methyl-2-(propan-2-yl)phenyl]oxidanesulfonic acid

Traditional Name

(2-isopropyl-5-methylphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(OS(O)(=O)=O)C=C(C)C=C1

InChI Identifier

InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)

InChI Key

NODSEPOUFZPJEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cumene
Phenylpropane
Phenoxy compound
Toluene
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aryl sulfate (CHEBI:82911 )
monoterpenoid (CHEBI:82911 )

Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0062720)

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Venison

Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)
Deer (FooDB: FOOD00524)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Process

Not Available

Role

Not Available

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	0.49 g/l	ALOGPS
LogP	0.47	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.47	ALOGPS
logP	2.95	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.26 m³·mol⁻¹	ChemAxon
Polarizability	22.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	152.442	31661259
DarkChem	[M-H]-	148.94	31661259
DeepCCS	[M+H]+	158.78	30932474
DeepCCS	[M-H]-	156.422	30932474
DeepCCS	[M-2H]-	189.342	30932474
DeepCCS	[M+Na]+	164.873	30932474
AllCCS	[M+H]+	149.1	32859911
AllCCS	[M+H-H2O]+	145.2	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	147.1	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	148.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thymol Sulfate	CC(C)C1=C(OS(O)(=O)=O)C=C(C)C=C1	2772.7	Standard polar	33892256
Thymol Sulfate	CC(C)C1=C(OS(O)(=O)=O)C=C(C)C=C1	1634.1	Standard non polar	33892256
Thymol Sulfate	CC(C)C1=C(OS(O)(=O)=O)C=C(C)C=C1	1713.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thymol Sulfate,1TMS,isomer #1	CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	1697.4	Semi standard non polar	33892256
Thymol Sulfate,1TMS,isomer #1	CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	1827.0	Standard non polar	33892256
Thymol Sulfate,1TMS,isomer #1	CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2405.8	Standard polar	33892256
Thymol Sulfate,1TBDMS,isomer #1	CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	1947.2	Semi standard non polar	33892256
Thymol Sulfate,1TBDMS,isomer #1	CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2077.4	Standard non polar	33892256
Thymol Sulfate,1TBDMS,isomer #1	CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2476.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thymol Sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014s-2940000000-2457b6348035747922e8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thymol Sulfate 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 - Thymol Sulfate 10V, Positive-QTOF	splash10-001i-0190000000-d1198d8efe923ec5d672	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 20V, Positive-QTOF	splash10-0f89-1940000000-f083171e50345a76fdb2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 40V, Positive-QTOF	splash10-066r-7900000000-bb1c350eb73a5711242a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 10V, Negative-QTOF	splash10-004i-0090000000-d92c7f3d22345ae3dfb3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 20V, Negative-QTOF	splash10-0002-0930000000-7f94756f698b2aab1eca	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 40V, Negative-QTOF	splash10-001j-1900000000-0b4496bc455541a609c3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 10V, Positive-QTOF	splash10-001i-0490000000-b1eb136af54cfd8637b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 20V, Positive-QTOF	splash10-0535-1900000000-5b478c10b3c8d6f8e6e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 40V, Positive-QTOF	splash10-052f-9700000000-1c91c73cef11f79f7c91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 10V, Negative-QTOF	splash10-004i-0090000000-fb570eb61d16f41cb532	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 20V, Negative-QTOF	splash10-0059-9080000000-72b11f12f2730189705d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thymol Sulfate 40V, Negative-QTOF	splash10-0002-9300000000-d47b4dc6bd5c1827c135	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034850

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12456386

PDB ID

Not Available

ChEBI ID

82911

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

Kohlert C, Schindler G, Marz RW, Abel G, Brinkhaus B, Derendorf H, Grafe EU, Veit M: Systemic availability and pharmacokinetics of thymol in humans. J Clin Pharmacol. 2002 Jul;42(7):731-7. [PubMed:12092740 ]
Kohlert C, Abel G, Schmid E, Veit M: Determination of thymol in human plasma by automated headspace solid-phase microextraction-gas chromatographic analysis. J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Feb 5;767(1):11-8. [PubMed:11863281 ]

Showing metabocard for Thymol Sulfate (HMDB0062720)

MOL for HMDB0062720 (Thymol Sulfate)

3D MOL for HMDB0062720 (Thymol Sulfate)

3D SDF for HMDB0062720 (Thymol Sulfate)

3D-SDF for HMDB0062720 (Thymol Sulfate)

PDB for HMDB0062720 (Thymol Sulfate)

3D PDB for HMDB0062720 (Thymol Sulfate)

SMILES for HMDB0062720 (Thymol Sulfate)

INCHI for HMDB0062720 (Thymol Sulfate)

Structure for HMDB0062720 (Thymol Sulfate)

3D Structure for HMDB0062720 (Thymol Sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra