Showing metabocard for Carvacrol (MMDBc0033600)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:55:16 UTC
Update Date2025-01-15 19:26:22 UTC
Metabolite IDMMDBc0033600
Metabolite Identification
Common NameCarvacrol
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:0x00007fca42490f70>

Carvacrol
  Mrv1652303202019012D          
  Marvin  03121213492D          
 11 11  0  0  0  0            999 V2000
   13.2004   -4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -6.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -5.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -3.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -7.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   -4.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  8  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
 11  2  1  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fca42490f70>

HMDB0035770
     RDKit          3D
5-Isopropyl-2-methylphenol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6858   -0.1916    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -0.1310    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -0.9895   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -0.8524   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    0.1259   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.2360   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.4277   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -1.0444    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.9809    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.8654    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.7518    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -1.2137    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    0.1765    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.5243   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.7604   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -1.5536   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    1.0918    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    1.0711   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -0.5317   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.9384   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7610   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -1.4647    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.8849    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    1.7385    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.4505    2.1347 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  2  0
 10 11  1  0
 10  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
  9 24  1  0
 11 25  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fca42490f70>

Carvacrol
  Mrv1652303202019012D          
  Marvin  03121213492D          
 11 11  0  0  0  0            999 V2000
   13.2004   -4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -6.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -5.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -3.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -7.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   -4.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  8  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
 11  2  1  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033600

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
RECUKUPTGUEGMW-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.87955129915772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.422968132468661

> <JCHEM_PKA_STRONGEST_BASIC>
-5.466114337746284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.270900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carvacrol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fca42490f70>

HMDB0035770
     RDKit          3D
5-Isopropyl-2-methylphenol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6858   -0.1916    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -0.1310    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -0.9895   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -0.8524   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    0.1259   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.2360   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.4277   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -1.0444    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.9809    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.8654    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.7518    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -1.2137    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    0.1765    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.5243   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.7604   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -1.5536   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    1.0918    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    1.0711   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -0.5317   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.9384   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7610   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -1.4647    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.8849    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    1.7385    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.4505    2.1347 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  2  0
 10 11  1  0
 10  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
  9 24  1  0
 11 25  1  0
M  END
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PDB for #<Metabolite:0x00007fca42490f70>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Carvacrol                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      24.641  -8.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.992  -9.641   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.992 -11.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.641 -11.964   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.323 -11.201   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.323  -9.676   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.641  -7.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.641 -13.524   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.992 -14.286   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.323 -14.286   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      27.310  -8.879   0.000  0.00  0.00           O+0
CONECT    1    6    2    7                                                  
CONECT    2    3    1   11                                                  
CONECT    3    4    2                                                       
CONECT    4    5    3    8                                                  
CONECT    5    6    4                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007fca42490f70>

COMPND    HMDB0035770
HETATM    1  C1  UNL     1       3.686  -0.192   0.294  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.212  -0.131   0.117  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.501  -0.990  -0.691  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.118  -0.852  -0.792  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.572   0.126  -0.102  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.037   0.236  -0.237  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.503   0.428  -1.643  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.639  -1.044   0.307  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.155   0.981   0.707  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.525   0.865   0.823  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.190   1.752   1.647  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.089  -1.214   0.161  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.931   0.176   1.322  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.136   0.524  -0.425  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.033  -1.760  -1.237  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.375  -1.554  -1.439  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.389   1.092   0.406  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.430   1.071  -1.613  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.791  -0.532  -2.111  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.797   0.938  -2.300  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.677  -1.761  -0.555  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.970  -1.465   1.086  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.647  -0.885   0.700  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.406   1.738   1.238  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.657   2.451   2.135  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   10
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   10   24
CONECT   10   11
CONECT   11   25
END
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SMILES for #<Metabolite:0x00007fca42490f70>

CC(C)C1=CC(O)=C(C)C=C1
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INCHI for #<Metabolite:0x00007fca42490f70>

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
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Synonyms
ValueSource
1-Hydroxy-2-methyl-5-isopropylbenzeneChEBI
1-Methyl-2-hydroxy-4-isopropylbenzeneChEBI
2-Hydroxy-p-cymeneChEBI
2-Methyl-5-(1-methylethyl)phenolChEBI
2-Methyl-5-isopropylphenolChEBI
2-p-CymenolChEBI
3-Isopropyl-6-methylphenolChEBI
5-Isopropyl-O-cresolChEBI
2-Hydroxy-4-isopropyl-1-methylbenzeneHMDB
2-HydroxycymeneHMDB
2-Methyl-5-(1-methylethyl)-phenolHMDB
3-Isopropyl-6-methyl-phenolHMDB
5-Isopropyl-2-methyl-phenolHMDB
6-Methyl-3-isopropylphenolHMDB
AntioxineHMDB
BENZENE,2-hydroxy,4-isopropyl,1-methyl carvacrolHMDB
CarvacrolHMDB
CymenolHMDB
CymophenolHMDB
FEMA 2245HMDB
Hydroxy-P-cymeneHMDB
Isopropyl-O-cresolHMDB
IsothymolHMDB
Isothymol (=2-isopropyl-4-methyl phenol)HMDB
KarvakrolHMDB
Methyl-5-(1-methylethyl)phenolHMDB
O-ThymolHMDB
OxycymolHMDB
P-Cymen-2-olHMDB
P-Cymene-2-olHMDB
P-Mentha-1,3,5-trien-2-olHMDB
5-Isopropyl-2-methylphenolChEBI
Molecular FormulaC10H14O
Average Mass150.221
Monoisotopic Mass150.104465071
IUPAC Name2-methyl-5-(propan-2-yl)phenol
Traditional Namecarvacrol
CAS Registry Number89-83-8
SMILES
CC(C)C1=CC(O)=C(C)C=C1
InChI Identifier
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
InChI KeyRECUKUPTGUEGMW-UHFFFAOYSA-N