Hmdb loader

Showing metabocard for Thymol methyl ether (HMDB0035989)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:03:05 UTC
Update Date2023-02-21 17:24:59 UTC
HMDB IDHMDB0035989
Secondary Accession Numbers
  • HMDB35989
Metabolite Identification
Common NameThymol methyl ether
DescriptionThymol methyl ether belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on Thymol methyl ether.
Structure
Data?1677000299
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035989 (Thymol methyl ether)

  Mrv0541 05061308502D          

 12 12  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
   -0.7145    2.0625    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
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035989 (Thymol methyl ether)

HMDB0035989
     RDKit          3D
Thymol methyl ether
 28 28  0  0  0  0  0  0  0  0999 V2000
    0.4264    3.1707   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    2.0671   -0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    0.8532   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    0.6271   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.6053    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -0.8392   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.6597    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.4676    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -0.2308    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -0.0320    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.2145   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -0.3065    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    4.1214   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    3.0987   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    3.4246   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    1.4275   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.2502    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.9295   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -0.6071   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -2.6173    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -2.3156    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.8838   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -1.6370   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -1.9483   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.7523   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -0.4265    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    0.4969    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.3316    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0035989 (Thymol methyl ether)

  Mrv0541 05061308502D          

 12 12  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
   -0.7145    2.0625    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
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035989

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=CC(C)=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3

> <INCHI_KEY>
LSQXNMXDFRRDSJ-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.80091507297409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-methyl-1-(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.574005090333333

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.825208489098809

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
51.75320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-2-methoxy-4-methylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035989 (Thymol methyl ether)

HMDB0035989
     RDKit          3D
Thymol methyl ether
 28 28  0  0  0  0  0  0  0  0999 V2000
    0.4264    3.1707   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    2.0671   -0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    0.8532   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    0.6271   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.6053    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -0.8392   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.6597    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.4676    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -0.2308    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -0.0320    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.2145   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -0.3065    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    4.1214   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    3.0987   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    3.4246   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    1.4275   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.2502    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.9295   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -0.6071   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -2.6173    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -2.3156    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.8838   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -1.6370   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -1.9483   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.7523   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -0.4265    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    0.4969    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.3316    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

PDB for HMDB0035989 (Thymol methyl ether)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   12                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    5    7                                                  
CONECT   10    6    8   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0035989 (Thymol methyl ether)

COMPND    HMDB0035989
HETATM    1  C1  UNL     1       0.426   3.171  -0.946  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.300   2.067  -0.521  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.258   0.853  -0.218  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.651   0.627  -0.263  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.191  -0.605   0.031  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.655  -0.839  -0.132  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.351  -1.660   0.390  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.000  -1.468   0.445  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.514  -0.231   0.146  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.982  -0.032   0.225  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.607  -1.214  -0.578  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.550  -0.306   1.624  1.00  0.00           C  
HETATM   13  H1  UNL     1       0.138   4.121  -0.414  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.511   3.099  -0.885  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.147   3.425  -2.043  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.326   1.427  -0.550  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.288  -0.250   0.506  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.891  -1.929  -0.034  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.885  -0.607  -1.230  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.810  -2.617   0.625  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.646  -2.316   0.742  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.300   0.884  -0.150  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.475  -1.637  -0.102  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.848  -1.948  -0.828  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.934  -0.752  -1.563  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.663  -0.427   1.429  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.436   0.497   2.318  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.273  -1.332   1.978  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   16
CONECT    5    6    7    7
CONECT    6   17   18   19
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   11   12   22
CONECT   11   23   24   25
CONECT   12   26   27   28
END
Download

SMILES for HMDB0035989 (Thymol methyl ether)

COC1=C(C=CC(C)=C1)C(C)C
Download

INCHI for HMDB0035989 (Thymol methyl ether)

InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3
Download
View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC11H16O
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
IUPAC Name2-methoxy-4-methyl-1-(propan-2-yl)benzene
Traditional Name1-isopropyl-2-methoxy-4-methylbenzene
CAS Registry Number1076-56-8
SMILES
COC1=C(C=CC(C)=C1)C(C)C
InChI Identifier
InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3
InChI KeyLSQXNMXDFRRDSJ-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
  • Phenylpropane
  • Cumene
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point214.00 to 216.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility21.57 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.347 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014797
KNApSAcK IDC00010866
Chemspider ID13482
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14104
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.