Showing metabocard for Carvacrol (MMDBc0033600)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:55:16 UTC
Update Date2024-04-30 20:13:35 UTC
Metabolite IDMMDBc0033600
Metabolite Identification
Common NameCarvacrol
Description5-Isopropyl-2-methylphenol, also known as 2-hydroxy-p-cymene or 2-methyl-5-isopropylphenol, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Thus, 5-isopropyl-2-methylphenol is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on 5-Isopropyl-2-methylphenol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f56082ce718>

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:0x00007f56082ce718>

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:0x00007f56082ce718>

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:0x00007f56082ce718>

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:0x00007f56082ce718>

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:0x00007f56082ce718>

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:0x00007f56082ce718>

CC(C)C1=CC(O)=C(C)C=C1
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INCHI for #<Metabolite:0x00007f56082ce718>

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