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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:46:51 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035759

Secondary Accession Numbers

HMDB35759

Metabolite Identification

Common Name

7-Ethyl-5,6-dihydro-1,4-dimethylazulene

Description

7-Ethyl-5,6-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-5,6-dihydro-1,4-dimethylazulene has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make 7-ethyl-5,6-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-5,6-dihydro-1,4-dimethylazulene.

Structure

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

HMDB0035759
     RDKit          3D
7-Ethyl-5,6-dihydro-1,4-dimethylazulene
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.8929   -1.1741   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    0.0179   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -0.2347    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.4549    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.9597    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.4974   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -2.1914    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -0.0452   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    0.5432   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    1.9887   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    2.3302   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    3.7056   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    1.0626   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    0.9783    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.8516   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -1.5295    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.9967   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.7722    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.4430   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.1910    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -1.6856    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -3.0721    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -1.8295   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -3.2342    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -1.5850    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -2.1826   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -0.0022   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    2.6741   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    4.1382   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    3.7380    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    4.3999    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.9252    0.1232 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  1  0
  8  9  2  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
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 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

HMDB0035759
     RDKit          3D
7-Ethyl-5,6-dihydro-1,4-dimethylazulene
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.8929   -1.1741   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    0.0179   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -0.2347    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.4549    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.9597    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.4974   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -2.1914    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -0.0452   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    0.5432   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    1.9887   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    2.3302   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    3.7056   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    1.0626   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    0.9783    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.8516   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -1.5295    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.9967   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.7722    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.4430   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.1910    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -1.6856    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -3.0721    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -1.8295   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -3.2342    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -1.5850    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -2.1826   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -0.0022   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    2.6741   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    4.1382   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    3.7380    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    4.3999    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.9252    0.1232 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  1  0
  8  9  2  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
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 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    HMDB0035759
HETATM    1  C1  UNL     1       3.893  -1.174  -0.073  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.005   0.018  -0.141  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.598  -0.235   0.123  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.145  -1.455   0.407  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.200  -1.960   0.705  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.248  -1.497  -0.249  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.557  -2.191   0.126  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.490  -0.045  -0.248  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.692   0.543  -0.381  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.558   1.989  -0.334  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.293   2.330  -0.174  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.751   3.706  -0.079  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.561   1.063  -0.111  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.755   0.978   0.046  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.910  -0.852  -0.432  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.052  -1.529   0.983  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.595  -1.997  -0.745  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.383   0.772   0.578  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.091   0.443  -1.174  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.927  -2.191   0.413  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.547  -1.686   1.732  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.178  -3.072   0.639  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.999  -1.829  -1.292  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.370  -3.234   0.398  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.041  -1.585   0.903  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.234  -2.183  -0.777  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.615  -0.002  -0.505  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.395   2.674  -0.421  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.463   4.138  -1.038  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.124   3.738   0.632  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.520   4.400   0.367  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.234   1.925   0.123  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   23
CONECT    7   24   25   26
CONECT    8    9    9   13
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   13
CONECT   12   29   30   31
CONECT   13   14   14
CONECT   14   32
END

HMDB0035759
     RDKit          3D
7-Ethyl-5,6-dihydro-1,4-dimethylazulene
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.8929   -1.1741   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    0.0179   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -0.2347    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.4549    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.9597    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.4974   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -2.1914    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -0.0452   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    0.5432   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    1.9887   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    2.3302   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    3.7056   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    1.0626   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    0.9783    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.8516   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -1.5295    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.9967   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.7722    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.4430   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.1910    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -1.6856    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -3.0721    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -1.8295   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -3.2342    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -1.5850    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -2.1826   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -0.0022   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    2.6741   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    4.1382   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    3.7380    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    4.3999    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.9252    0.1232 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  1  0
  8  9  2  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
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 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
5,6-Dihydrochamazulene	HMDB

Chemical Formula

C₁₄H₁₈

Average Molecular Weight

186.2927

Monoisotopic Molecular Weight

186.140850576

IUPAC Name

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

Traditional Name

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

CAS Registry Number

18454-89-2

SMILES

CCC1=CCC(C)C2=CC=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/h6-10H,4-5H2,1-3H3

InChI Key

WSGOYZPQRKZDIY-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035759)

Source

Endogenous

Endogenous (HMDB: HMDB0035759)

Plant

Plant (HMDB: HMDB0035759)

Exogenous

Food

Food (HMDB: HMDB0035759)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0035759)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035759)

Role

Biological role

Energy source (HMDB: HMDB0035759)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035759)

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	0.25 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	5.45	ALOGPS
logP	3.35	ChemAxon
logS	-3	ALOGPS
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	65.75 m³·mol⁻¹	ChemAxon
Polarizability	23.39 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]+	143.781	31661259
DarkChem	[M-H]-	143.107	31661259
DeepCCS	[M+H]+	148.594	30932474
DeepCCS	[M-H]-	146.236	30932474
DeepCCS	[M-2H]-	181.271	30932474
DeepCCS	[M+Na]+	156.524	30932474
AllCCS	[M+H]+	140.4	32859911
AllCCS	[M+H-H2O]+	136.1	32859911
AllCCS	[M+NH4]+	144.5	32859911
AllCCS	[M+Na]+	145.6	32859911
AllCCS	[M-H]-	148.8	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.1 minutes	32390414
Predicted by Siyang on May 30, 2022	23.4676 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.66 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2751.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	865.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	335.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	595.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	876.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	975.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	202.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1906.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	651.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1664.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	750.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	580.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	585.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	775.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Ethyl-5,6-dihydro-1,4-dimethylazulene	CCC1=CCC(C)C2=CC=C(C)C2=C1	2032.7	Standard polar	33892256
7-Ethyl-5,6-dihydro-1,4-dimethylazulene	CCC1=CCC(C)C2=CC=C(C)C2=C1	1496.2	Standard non polar	33892256
7-Ethyl-5,6-dihydro-1,4-dimethylazulene	CCC1=CCC(C)C2=CC=C(C)C2=C1	1453.5	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-5,6-dihydro-1,4-dimethylazulene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-0900000000-22ef1c32dab2da54687f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Ethyl-5,6-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-5,6-dihydro-1,4-dimethylazulene 10V, Positive-QTOF	splash10-000i-0900000000-dceeaaa85fd91b0a9bcb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 20V, Positive-QTOF	splash10-000i-1900000000-7a983a38e0191969966e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 40V, Positive-QTOF	splash10-0uk9-7900000000-5342518a91743ce94ded	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 10V, Negative-QTOF	splash10-000i-0900000000-af23fba899257306737d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 20V, Negative-QTOF	splash10-000i-0900000000-92802e662ea52aca81ab	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 40V, Negative-QTOF	splash10-0ap0-2900000000-6851afc15e40534e865c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 10V, Positive-QTOF	splash10-000i-0900000000-c3a14150fb2b1f76629a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 20V, Positive-QTOF	splash10-000i-5900000000-c5601ee3f38f9bd68229	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 40V, Positive-QTOF	splash10-0fbl-9600000000-d4c1a71f97a23245537a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-5,6-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-5,6-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-5,6-dihydro-1,4-dimethylazulene 40V, Negative-QTOF	splash10-0a4i-0900000000-df1ba8326295daa2d47b	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

FDB014495

KNApSAcK ID

C00021038

Chemspider ID

35014013

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751862

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1081621

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-5,6-dihydro-1,4-dimethylazulene (HMDB0035759)

MOL for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

3D MOL for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

3D SDF for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

3D-SDF for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

PDB for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

3D PDB for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

SMILES for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

INCHI for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

Structure for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

3D Structure for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra