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Showing metabocard for Myrcenol (HMDB0036107)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:10:26 UTC
Update Date2023-02-21 17:25:04 UTC
HMDB IDHMDB0036107
Secondary Accession Numbers
  • HMDB36107
Metabolite Identification
Common NameMyrcenol
DescriptionMyrcenol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Myrcenol is a citrus, floral, and fresh tasting compound. Myrcenol has been detected, but not quantified in, grapes (Vitis) and sweet basils (Ocimum basilicum). This could make myrcenol a potential biomarker for the consumption of these foods. Myrcenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Myrcenol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036107 (Myrcenol)

  Mrv0541 05061308532D          

 11 10  0  0  0  0            999 V2000
    2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036107 (Myrcenol)

HMDB0036107
     RDKit          3D
Myrcenol
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7265    2.5515    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.5542    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    0.1881    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.7573    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2703    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.1846    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.6765   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -0.6493   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.7319   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.1107   -2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.5292   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    2.5291    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    3.5673    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.7591    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -0.4936    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -1.7744    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.4758   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -1.2847    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.8776    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    0.8042    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.7337   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0805   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.8102   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.5320   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.9164   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.3921   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -2.1407   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.1448   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.3200   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0036107 (Myrcenol)

  Mrv0541 05061308532D          

 11 10  0  0  0  0            999 V2000
    2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036107

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3

> <INCHI_KEY>
DUNCVNHORHNONW-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.042571810279313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-methylideneoct-7-en-2-ol

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.4715649330000007

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.607806887655226

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2207452673396038

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.3651

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myrcenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036107 (Myrcenol)

HMDB0036107
     RDKit          3D
Myrcenol
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7265    2.5515    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.5542    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    0.1881    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.7573    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2703    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.1846    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.6765   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -0.6493   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.7319   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.1107   -2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.5292   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    2.5291    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    3.5673    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.7591    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -0.4936    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -1.7744    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.4758   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -1.2847    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.8776    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    0.8042    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.7337   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0805   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.8102   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.5320   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.9164   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.3921   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -2.1407   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.1448   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.3200   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0036107 (Myrcenol)

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       5.541   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.207   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5    1    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    2    5    7                                                  
CONECT   10    3    4    8   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0036107 (Myrcenol)

COMPND    HMDB0036107
HETATM    1  C1  UNL     1       1.727   2.552   1.437  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.220   1.554   2.125  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.179   0.188   1.665  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.716  -0.757   2.410  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.578  -0.270   0.385  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.079  -0.185   0.341  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.341  -0.676  -1.028  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.828  -0.649  -1.224  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.415   0.732  -1.084  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.107  -1.111  -2.642  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.493  -1.529  -0.376  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.246   2.529   0.491  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.800   3.567   1.866  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.680   1.759   3.078  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.173  -0.494   3.341  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.700  -1.774   2.097  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.949   0.476  -0.382  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.919  -1.285   0.101  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.349  -0.878   1.114  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.253   0.804   0.604  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.017  -1.734  -1.101  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.132  -0.080  -1.814  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.385   0.810  -1.618  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.748   1.532  -1.453  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.598   0.916  -0.020  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.700  -0.392  -3.390  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.712  -2.141  -2.814  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.205  -1.145  -2.833  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.947  -2.320  -0.152  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    4   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   10   11
CONECT    9   23   24   25
CONECT   10   26   27   28
CONECT   11   29
END
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SMILES for HMDB0036107 (Myrcenol)

CC(C)(O)CCCC(=C)C=C
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INCHI for HMDB0036107 (Myrcenol)

InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-6-methyleneoct-7-en-2-olMeSH
3-Methylene-7-methyl-1-octen-7-olMeSH
7-Hydroxy-7-methyl-3-methylene-1-octeneMeSH
7-Methyl-3-methylene-1-octen-7-olMeSH
2-Methyl-6-methylene-7-octen-2-olHMDB
2-Methyl-6-methylene-7-octen-4-olHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name2-methyl-6-methylideneoct-7-en-2-ol
Traditional Namemyrcenol
CAS Registry Number543-39-5
SMILES
CC(C)(O)CCCC(=C)C=C
InChI Identifier
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3
InChI KeyDUNCVNHORHNONW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point99.00 to 100.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility260.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.613 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB014951
KNApSAcK IDC00055999
Chemspider ID10510
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMyrcenol
METLIN IDNot Available
PubChem Compound10975
PDB IDNot Available
ChEBI ID87529
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047641
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .