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

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:46:51 UTC
Update Date2022-03-07 02:54:37 UTC
HMDB IDHMDB0035759
Secondary Accession Numbers
  • HMDB35759
Metabolite Identification
Common Name7-Ethyl-5,6-dihydro-1,4-dimethylazulene
Description7-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
Data?1563862767
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv0541 05061308422D          

 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  2  0  0  0  0
 13 10  1  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
Download

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

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
Download

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


  Mrv0541 05061308422D          

 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  2  0  0  0  0
 13 10  1  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>
HMDB0035759

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C14H18

> <MOLECULAR_WEIGHT>
186.2927

> <EXACT_MASS>
186.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.391278335058118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-1,4-dimethyl-4,5-dihydroazulene

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
3.350169638666667

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.74980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

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

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

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

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

CCC1=CCC(C)C2=CC=C(C)C2=C1
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INCHI for HMDB0035759 (7-Ethyl-5,6-dihydro-1,4-dimethylazulene)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5,6-DihydrochamazuleneHMDB
Chemical FormulaC14H18
Average Molecular Weight186.2927
Monoisotopic Molecular Weight186.140850576
IUPAC Name7-ethyl-1,4-dimethyl-4,5-dihydroazulene
Traditional Name7-ethyl-1,4-dimethyl-4,5-dihydroazulene
CAS Registry Number18454-89-2
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 KeyWSGOYZPQRKZDIY-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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 PointNot AvailableNot Available
Water Solubility0.25 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP5.45ALOGPS
logP3.35ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.75 m³·mol⁻¹ChemAxon
Polarizability23.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.78131661259
DarkChem[M-H]-143.10731661259
DeepCCS[M+H]+148.59430932474
DeepCCS[M-H]-146.23630932474
DeepCCS[M-2H]-181.27130932474
DeepCCS[M+Na]+156.52430932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.132859911
AllCCS[M+NH4]+144.532859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-148.832859911
AllCCS[M+Na-2H]-149.332859911
AllCCS[M+HCOO]-150.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Ethyl-5,6-dihydro-1,4-dimethylazuleneCCC1=CCC(C)C2=CC=C(C)C2=C12032.7Standard polar33892256
7-Ethyl-5,6-dihydro-1,4-dimethylazuleneCCC1=CCC(C)C2=CC=C(C)C2=C11496.2Standard non polar33892256
7-Ethyl-5,6-dihydro-1,4-dimethylazuleneCCC1=CCC(C)C2=CC=C(C)C2=C11453.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-0900000000-22ef1c32dab2da54687f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 10V, Positive-QTOFsplash10-000i-0900000000-dceeaaa85fd91b0a9bcb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 20V, Positive-QTOFsplash10-000i-1900000000-7a983a38e0191969966e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 40V, Positive-QTOFsplash10-0uk9-7900000000-5342518a91743ce94ded2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 10V, Negative-QTOFsplash10-000i-0900000000-af23fba899257306737d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 20V, Negative-QTOFsplash10-000i-0900000000-92802e662ea52aca81ab2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 40V, Negative-QTOFsplash10-0ap0-2900000000-6851afc15e40534e865c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 10V, Positive-QTOFsplash10-000i-0900000000-c3a14150fb2b1f76629a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 20V, Positive-QTOFsplash10-000i-5900000000-c5601ee3f38f9bd682292021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 40V, Positive-QTOFsplash10-0fbl-9600000000-d4c1a71f97a23245537a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 10V, Negative-QTOFsplash10-000i-0900000000-5cef2fd260b03444fe6b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 20V, Negative-QTOFsplash10-000i-0900000000-5cef2fd260b03444fe6b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 40V, Negative-QTOFsplash10-0a4i-0900000000-df1ba8326295daa2d47b2021-09-24Wishart LabView Spectrum
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 IDFDB014495
KNApSAcK IDC00021038
Chemspider ID35014013
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751862
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1081621
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.. .