Showing metabocard for Thymol (MMDBc0047756)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:41:10 UTC
Update Date2022-09-01 01:47:58 UTC
Metabolite IDMMDBc0047756
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd0df3af2e8>


  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 #<Metabolite:0x00007fd0df3af2e8>

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 #<Metabolite:0x00007fd0df3af2e8>


  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>
MMDBc0047756

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fd0df3af2e8>

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 #<Metabolite:0x00007fd0df3af2e8>

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 #<Metabolite:0x00007fd0df3af2e8>

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 #<Metabolite:0x00007fd0df3af2e8>

CC(C)C1=C(O)C=C(C)C=C1
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INCHI for #<Metabolite:0x00007fd0df3af2e8>

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
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Synonyms
ValueSource
1-Hydroxy-5-methyl-2-isopropylbenzeneChEBI
2-Isopropyl-5-methylphenolChEBI
3-p-CymenolChEBI
5-METHYL-2-(1-methylethyl)phenolChEBI
5-Methyl-2-isopropylphenolChEBI
6-Isopropyl-3-methylphenolChEBI
6-Isopropyl-m-cresolChEBI
1-Methyl-3-hydroxy-4-isopropylbenzeneHMDB
2-Hydroxy-1-isopropyl-4-methylbenzeneHMDB
3-Hydroxy-1-methyl-4-isopropylbenzeneHMDB
3-Hydroxy-P-cymeneHMDB
3-Methyl-6-isopropylphenolHMDB
5-Methyl-2-isopropyl-1-phenolHMDB
6-Isopropyl-P-cresolHMDB
Isopropyl cresolHMDB
Isopropyl-m-cresolHMDB
m-ThymolHMDB
P-Cymen-3-olHMDB
ThymateHMDB
Thyme camphorHMDB
Thymic acidHMDB
Thymol crystal purissHMDB
Thymol swarm brandMeSH, HMDB
ApiguardMeSH, HMDB
Swarm brand OF thymolMeSH, HMDB
Molecular FormulaC10H14O
Average Mass150.221
Monoisotopic Mass150.104465071
IUPAC Name5-methyl-2-(propan-2-yl)phenol
Traditional Namethymol
CAS Registry NumberNot Available
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