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Showing metabocard for Thymol (HMDB0001878)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-02-24 11:46:47 UTC
Update Date2023-02-21 17:15:54 UTC
HMDB IDHMDB0001878
Secondary Accession Numbers
  • HMDB01878
Metabolite Identification
Common NameThymol
DescriptionThymol is a phenol obtained from thyme oil or other volatile oils. It is used as a stabilizer in pharmaceutic preparations. It has been used for its antiseptic, antibacterial, and antifungal actions, and was formerly used as a vermifuge. Thymol is a monoterpene phenol derivative of cymene, C10H13OH, isomeric with carvacrol, found in oil of thyme, and extracted as a white crystalline substance of a pleasant aromatic odor and strong antiseptic properties. It is also called "hydroxy cymene". In a 1994 report released by five top cigarette companies, thymol is one of the 599 additives to cigarettes. Its use or purpose, however, is unknown, like most cigarette additives.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001878 (Thymol)

  Mrv1652303202019002D          

 11 11  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
    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    0.0000    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
    0.0000    0.0000    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
    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001878 (Thymol)

HMDB0001878
     RDKit          3D
Thymol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7819    0.3397   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.1829   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.2653   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.1448    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.1266    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2962    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.0038    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.4078   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.2600    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -2.4994    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -1.0644   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.9829   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.8717    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.6638   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    2.2753   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    2.0012    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -1.1558    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    1.3580    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.7981    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.7691    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.2389   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -1.3797   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.3902   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -3.3680    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -1.9227   -0.1444 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
  9 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0001878 (Thymol)

  Mrv1652303202019002D          

 11 11  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
    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    0.0000    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
    0.0000    0.0000    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
    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001878

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

> <INCHI_KEY>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.843971831539044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.592932954134925

> <JCHEM_PKA_STRONGEST_BASIC>
-5.231344648281415

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.270900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001878 (Thymol)

HMDB0001878
     RDKit          3D
Thymol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7819    0.3397   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.1829   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.2653   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.1448    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.1266    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2962    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.0038    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.4078   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.2600    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -2.4994    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -1.0644   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.9829   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.8717    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.6638   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    2.2753   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    2.0012    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -1.1558    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    1.3580    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.7981    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.7691    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.2389   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -1.3797   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.3902   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -3.3680    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -1.9227   -0.1444 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
  9 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0001878 (Thymol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5    7   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0001878 (Thymol)

COMPND    HMDB0001878
HETATM    1  C1  UNL     1       3.782   0.340  -0.343  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.297   0.183  -0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.450   1.265  -0.066  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.087   1.145   0.096  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.446  -0.127   0.169  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.908  -0.296   0.321  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.481   1.004   0.873  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.575  -0.408  -1.067  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.360  -1.260   0.081  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.243  -2.499   0.157  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.708  -1.064  -0.080  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.906   0.983  -1.234  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.225   0.872   0.539  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.189  -0.664  -0.496  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.886   2.275  -0.132  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.572   2.001   0.151  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.216  -1.156   0.906  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.839   1.358   1.701  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.524   0.798   1.224  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.575   1.769   0.085  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.651  -0.239  -0.855  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.340  -1.380  -1.512  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.188   0.390  -1.736  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.294  -3.368   0.075  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.374  -1.923  -0.144  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    9
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   11   11
CONECT   10   24
CONECT   11   25
END
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SMILES for HMDB0001878 (Thymol)

CC(C)C1=C(O)C=C(C)C=C1
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INCHI for HMDB0001878 (Thymol)

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H14O
Average Molecular Weight150.221
Monoisotopic Molecular Weight150.104465071
IUPAC Name5-methyl-2-(propan-2-yl)phenol
Traditional Namethymol
CAS Registry Number89-83-8
SMILES
CC(C)C1=C(O)C=C(C)C=C1
InChI Identifier
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
InChI KeyMGSRCZKZVOBKFT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Cumene
  • Phenylpropane
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point51.5 °CNot Available
Boiling Point231.00 to 232.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.9 mg/mL at 20 °CNot Available
LogP3.30HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biospecimen Locations
  • Saliva
  • Urine
Tissue Locations
  • Liver
  • Skeletal Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified3.264 +/- 1.01 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified2.2 (0.7-4.0) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified6.623 +/- 5.826 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDDB02513
Phenol Explorer Compound ID671
FooDB IDFDB014795
KNApSAcK IDC00000155
Chemspider ID21105998
KEGG Compound IDC09908
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThymol
METLIN ID4245
PubChem Compound6989
PDB IDNot Available
ChEBI ID27607
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019911
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References