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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:36:45 UTC

Update Date

2022-03-07 02:54:56 UTC

HMDB ID

HMDB0036471

Secondary Accession Numbers

HMDB36471

Metabolite Identification

Common Name

7-Ethyl-3,6-dihydro-1,4-dimethylazulene

Description

7-Ethyl-3,6-dihydro-1,4-dimethylazulene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 7-Ethyl-3,6-dihydro-1,4-dimethylazulene has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make 7-ethyl-3,6-dihydro-1,4-dimethylazulene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Ethyl-3,6-dihydro-1,4-dimethylazulene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036471
     RDKit          3D
7-Ethyl-3,6-dihydro-1,4-dimethylazulene
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.1008    0.3697    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.1718    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.3266    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.9728    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -2.0745    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.7480   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -2.9707   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -0.6471   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.5685   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.8778   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.6110   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    3.1052   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745    0.7334   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    1.1158    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -0.2056   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.1245    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -0.2087    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    1.7881   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    1.8340    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -1.2907    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.7697   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -2.7038    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -3.5284   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -3.5980    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -2.7007   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.9740   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.0522    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    1.2702   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    3.4354    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    3.5114   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633    3.5358    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.2026    0.0740 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
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  3  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
M  END


  Mrv0541 05061309102D          

 14 15  0  0  0  0            999 V2000
    3.4036    3.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036471

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CCC(C)=C2CC=C(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h6-7,9H,4-5,8H2,1-3H3

> <INCHI_KEY>
IYOUDNRQMJGGQI-UHFFFAOYSA-N

> <FORMULA>
C14H18

> <MOLECULAR_WEIGHT>
186.2927

> <EXACT_MASS>
186.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.51977441111898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-3,8-dimethyl-1,7-dihydroazulene

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
3.3065118140000003

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.07052858969934

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.48320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-1,4-dimethyl-3,5-dihydroazulene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036471
     RDKit          3D
7-Ethyl-3,6-dihydro-1,4-dimethylazulene
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.1008    0.3697    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.1718    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.3266    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.9728    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -2.0745    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.7480   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -2.9707   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -0.6471   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.5685   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.8778   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.6110   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    3.1052   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745    0.7334   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    1.1158    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -0.2056   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.1245    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -0.2087    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    1.7881   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    1.8340    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -1.2907    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.7697   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -2.7038    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -3.5284   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -3.5980    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -2.7007   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.9740   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.0522    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    1.2702   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    3.4354    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    3.5114   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633    3.5358    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.2026    0.0740 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
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  3  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
M  END

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       6.353   7.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.112   0.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.310   6.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.916   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.956   1.975   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.881   3.362   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.624   3.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.786   2.116   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.454   5.092   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.454   1.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.786   4.608   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.956   4.750   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.250   2.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.250   4.132   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    1   12                                                       
CONECT    5    7   10                                                       
CONECT    6    8   11                                                       
CONECT    7    5   12                                                       
CONECT    8    6   13                                                       
CONECT    9   12   14                                                       
CONECT   10    2    5   13                                                  
CONECT   11    3    6   14                                                  
CONECT   12    4    7    9                                                  
CONECT   13    8   10   14                                                  
CONECT   14    9   11   13                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0036471
HETATM    1  C1  UNL     1       4.101   0.370   0.287  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.836   1.172   0.215  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.618   0.327   0.117  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.738  -0.973   0.102  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.787  -2.075   0.018  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.626  -1.748  -0.076  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.507  -2.971  -0.160  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.326  -0.647  -0.106  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.812  -0.568  -0.209  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.105   0.878  -0.200  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.032   1.611  -0.112  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.957   3.105  -0.076  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.875   0.733  -0.048  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.403   1.116   0.048  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.319  -0.206  -0.613  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.936   1.124   0.379  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.142  -0.209   1.231  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.876   1.788  -0.709  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.806   1.834   1.106  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.780  -1.291   0.168  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.081  -2.770  -0.819  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.923  -2.704   0.949  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.203  -3.528  -1.093  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.407  -3.598   0.746  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.571  -2.701  -0.287  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.171  -0.974  -1.184  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.320  -1.052   0.651  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.116   1.270  -0.262  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.095   3.435   0.522  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.846   3.511  -1.093  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.863   3.536   0.434  1.00  0.00           H  
HETATM   32  H18 UNL     1       0.484   2.203   0.074  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    4   14
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7    8    8
CONECT    7   23   24   25
CONECT    8    9   13
CONECT    9   10   26   27
CONECT   10   11   11   28
CONECT   11   12   13
CONECT   12   29   30   31
CONECT   13   14   14
CONECT   14   32
END

HMDB0036471
     RDKit          3D
7-Ethyl-3,6-dihydro-1,4-dimethylazulene
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.1008    0.3697    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.1718    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.3266    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.9728    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -2.0745    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.7480   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -2.9707   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -0.6471   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.5685   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.8778   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.6110   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    3.1052   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745    0.7334   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    1.1158    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -0.2056   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.1245    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -0.2087    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    1.7881   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    1.8340    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -1.2907    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.7697   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -2.7038    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -3.5284   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -3.5980    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -2.7007   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.9740   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.0522    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    1.2702   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    3.4354    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    3.5114   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633    3.5358    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.2026    0.0740 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
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  3  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,6-Dihydrochamazulene	HMDB

Chemical Formula

C₁₄H₁₈

Average Molecular Weight

186.2927

Monoisotopic Molecular Weight

186.140850576

IUPAC Name

5-ethyl-3,8-dimethyl-1,7-dihydroazulene

Traditional Name

7-ethyl-1,4-dimethyl-3,5-dihydroazulene

CAS Registry Number

18454-88-1

SMILES

CCC1=CCC(C)=C2CC=C(C)C2=C1

InChI Identifier

InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h6-7,9H,4-5,8H2,1-3H3

InChI Key

IYOUDNRQMJGGQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Olefin
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036471)

Cellular substructure

Extracellular (HMDB: HMDB0036471)
Membrane (HMDB: HMDB0036471)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036471)

Source

Endogenous

Endogenous (HMDB: HMDB0036471)

Plant

Plant (HMDB: HMDB0036471)

Exogenous

Food

Food (HMDB: HMDB0036471)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036471)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036471)

Nutrient

Nutrient (HMDB: HMDB0036471)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036471)

Emulsifier (HMDB: HMDB0036471)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.097 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	5.46	ALOGPS
logP	3.31	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	15.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.48 m³·mol⁻¹	ChemAxon
Polarizability	23.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.139	31661259
DarkChem	[M-H]-	143.458	31661259
DeepCCS	[M+H]+	146.589	30932474
DeepCCS	[M-H]-	144.231	30932474
DeepCCS	[M-2H]-	179.258	30932474
DeepCCS	[M+Na]+	154.52	30932474
AllCCS	[M+H]+	140.2	32859911
AllCCS	[M+H-H2O]+	135.8	32859911
AllCCS	[M+NH4]+	144.2	32859911
AllCCS	[M+Na]+	145.3	32859911
AllCCS	[M-H]-	147.8	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Ethyl-3,6-dihydro-1,4-dimethylazulene	CCC1=CCC(C)=C2CC=C(C)C2=C1	2271.2	Standard polar	33892256
7-Ethyl-3,6-dihydro-1,4-dimethylazulene	CCC1=CCC(C)=C2CC=C(C)C2=C1	1597.3	Standard non polar	33892256
7-Ethyl-3,6-dihydro-1,4-dimethylazulene	CCC1=CCC(C)=C2CC=C(C)C2=C1	1526.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-0900000000-242c9a54d5a47f7c55b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 10V, Positive-QTOF	splash10-000i-0900000000-8d117519c6e441772e14	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 20V, Positive-QTOF	splash10-000i-1900000000-a81105e80448764f94be	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 40V, Positive-QTOF	splash10-0ul0-7900000000-01401cba858dd3690665	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 10V, Negative-QTOF	splash10-000i-0900000000-68b16cb9dcbab0ec77ae	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 20V, Negative-QTOF	splash10-000i-0900000000-31af8831ec6b96de250c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 40V, Negative-QTOF	splash10-066r-2900000000-4455433e1184c3844b69	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 10V, Positive-QTOF	splash10-000i-0900000000-c3a14150fb2b1f76629a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 20V, Positive-QTOF	splash10-000i-1900000000-eb2454199dbd580c4ad0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 40V, Positive-QTOF	splash10-004r-8900000000-51ce559ba067c3a63c71	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 10V, Negative-QTOF	splash10-000i-0900000000-5cef2fd260b03444fe6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 20V, Negative-QTOF	splash10-000i-0900000000-5cef2fd260b03444fe6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 40V, Negative-QTOF	splash10-0a4i-0900000000-c6a5da67675fcc0be9f4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015364

KNApSAcK ID

C00021037

Chemspider ID

30777162

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751995

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1081611

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7-Ethyl-3,6-dihydro-1,4-dimethylazulene (HMDB0036471)

MOL for HMDB0036471 (7-Ethyl-3,6-dihydro-1,4-dimethylazulene)

3D MOL for HMDB0036471 (7-Ethyl-3,6-dihydro-1,4-dimethylazulene)

3D SDF for HMDB0036471 (7-Ethyl-3,6-dihydro-1,4-dimethylazulene)

3D-SDF for HMDB0036471 (7-Ethyl-3,6-dihydro-1,4-dimethylazulene)

PDB for HMDB0036471 (7-Ethyl-3,6-dihydro-1,4-dimethylazulene)

3D PDB for HMDB0036471 (7-Ethyl-3,6-dihydro-1,4-dimethylazulene)

SMILES for HMDB0036471 (7-Ethyl-3,6-dihydro-1,4-dimethylazulene)

INCHI for HMDB0036471 (7-Ethyl-3,6-dihydro-1,4-dimethylazulene)

Structure for HMDB0036471 (7-Ethyl-3,6-dihydro-1,4-dimethylazulene)

3D Structure for HMDB0036471 (7-Ethyl-3,6-dihydro-1,4-dimethylazulene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra