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Showing metabocard for 1,4-Dimethyl-7-ethylazulene (HMDB0036470)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:36:41 UTC
Update Date2022-03-07 02:54:56 UTC
HMDB IDHMDB0036470
Secondary Accession Numbers
  • HMDB36470
Metabolite Identification
Common Name1,4-Dimethyl-7-ethylazulene
Description1,4-Dimethyl-7-ethylazulene belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Thus, 1,4-dimethyl-7-ethylazulene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on 1,4-Dimethyl-7-ethylazulene.
Structure
Data?1563862880
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036470 (1,4-Dimethyl-7-ethylazulene)


  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  2  0  0  0  0
  8  6  2  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  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
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3D MOL for HMDB0036470 (1,4-Dimethyl-7-ethylazulene)

HMDB0036470
     RDKit          3D
1,4-Dimethyl-7-ethylazulene
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.8631    0.1094   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.2625    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.4479    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.7071   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -2.2611   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -1.6699   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -2.5463   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.3233   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.2583   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    1.6193    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.9303    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    3.2649    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    0.7597    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    0.6691    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -0.7575   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.5158   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.8757   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -1.2081    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.5148    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -2.3388   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -3.2939   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -3.5871   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -2.5364    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -2.1874   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -0.2457   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    2.3135    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    3.9909    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    3.3242    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444    3.6088   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    1.6180    0.1981 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  2  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
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 14 30  1  0
M  END
Download

3D SDF for HMDB0036470 (1,4-Dimethyl-7-ethylazulene)


  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  2  0  0  0  0
  8  6  2  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  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036470

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC2=C(C)C=CC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3

> <INCHI_KEY>
GXGJIOMUZAGVEH-UHFFFAOYSA-N

> <FORMULA>
C14H16

> <MOLECULAR_WEIGHT>
184.2768

> <EXACT_MASS>
184.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.046836357362473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-1,4-dimethylazulene

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.947555405666667

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.23280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chamazulene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036470 (1,4-Dimethyl-7-ethylazulene)

HMDB0036470
     RDKit          3D
1,4-Dimethyl-7-ethylazulene
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.8631    0.1094   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.2625    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.4479    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.7071   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -2.2611   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -1.6699   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -2.5463   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.3233   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.2583   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    1.6193    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.9303    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    3.2649    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    0.7597    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    0.6691    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -0.7575   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.5158   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.8757   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -1.2081    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.5148    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -2.3388   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -3.2939   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -3.5871   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -2.5364    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -2.1874   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -0.2457   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    2.3135    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    3.9909    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    3.3242    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444    3.6088   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    1.6180    0.1981 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  2  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
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 14 30  1  0
M  END
Download

PDB for HMDB0036470 (1,4-Dimethyl-7-ethylazulene)

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 HMDB0036470 (1,4-Dimethyl-7-ethylazulene)

COMPND    HMDB0036470
HETATM    1  C1  UNL     1       3.863   0.109  -0.468  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.918  -0.262   0.628  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.510  -0.448   0.127  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.152  -1.707  -0.286  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.121  -2.261  -0.402  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.354  -1.670  -0.205  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.551  -2.546  -0.102  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.640  -0.323  -0.086  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.876   0.258  -0.093  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.706   1.619   0.051  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.368   1.930   0.151  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.728   3.265   0.317  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.663   0.760   0.072  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.727   0.669   0.135  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.525  -0.758  -0.743  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.320   0.516  -1.340  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.578   0.876  -0.051  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.222  -1.208   1.123  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.886   0.515   1.437  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.001  -2.339  -0.554  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.151  -3.294  -0.684  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.337  -3.587  -0.421  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.846  -2.536   0.984  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.385  -2.187  -0.741  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.802  -0.246  -0.191  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.516   2.313   0.078  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.563   3.991   0.502  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.068   3.324   1.186  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.244   3.609  -0.621  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.220   1.618   0.198  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    6   21
CONECT    6    7    8
CONECT    7   22   23   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   13
CONECT   12   27   28   29
CONECT   13   14   14
CONECT   14   30
END
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SMILES for HMDB0036470 (1,4-Dimethyl-7-ethylazulene)

CCC1=CC2=C(C)C=CC2=C(C)C=C1
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INCHI for HMDB0036470 (1,4-Dimethyl-7-ethylazulene)

InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4-Dimethyl-7-ethyl-azuleneHMDB
7-Ethyl-1,4-dimethyl-azuleneHMDB, MeSH
7-Ethyl-1,4-dimethylazuleneHMDB, MeSH
CamazuleneHMDB
ChamazulenHMDB
ChamazuleneHMDB
DimethulenHMDB
DimethuleneHMDB
DimethwlenHMDB
LindazuleneHMDB
Chemical FormulaC14H16
Average Molecular Weight184.2768
Monoisotopic Molecular Weight184.125200512
IUPAC Name7-ethyl-1,4-dimethylazulene
Traditional Namechamazulene
CAS Registry Number529-05-5
SMILES
CCC1=CC2=C(C)C=CC2=C(C)C=C1
InChI Identifier
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
InChI KeyGXGJIOMUZAGVEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentGuaianes
Alternative Parents
Substituents
  • Guaiane sesquiterpenoid
  • Azulene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point159.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility0.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.510The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP4.8ALOGPS
logP4.95ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.23 m³·mol⁻¹ChemAxon
Polarizability23.05 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]+142.52431661259
DarkChem[M-H]-143.76431661259
DeepCCS[M+H]+147.69830932474
DeepCCS[M-H]-145.3430932474
DeepCCS[M-2H]-179.96730932474
DeepCCS[M+Na]+154.58630932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+140.732859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-144.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 8.16 minutes32390414
Predicted by Siyang on May 30, 202218.5091 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.78 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2121.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid648.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid249.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid403.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid387.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid707.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid804.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)162.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1628.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid692.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1643.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid560.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid455.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate460.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA324.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-Dimethyl-7-ethylazuleneCCC1=CC2=C(C)C=CC2=C(C)C=C12371.6Standard polar33892256
1,4-Dimethyl-7-ethylazuleneCCC1=CC2=C(C)C=CC2=C(C)C=C11686.6Standard non polar33892256
1,4-Dimethyl-7-ethylazuleneCCC1=CC2=C(C)C=CC2=C(C)C=C11740.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dimethyl-7-ethylazulene GC-MS (Non-derivatized) - 70eV, Positivesplash10-067i-0900000000-a84a258af31596a815772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dimethyl-7-ethylazulene 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 - 1,4-Dimethyl-7-ethylazulene 10V, Positive-QTOFsplash10-000i-0900000000-7518bd218b995070245f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 20V, Positive-QTOFsplash10-000i-0900000000-67d2c159c3c310f24d882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 40V, Positive-QTOFsplash10-0ldi-2900000000-49f99a41705676dc1e3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 10V, Negative-QTOFsplash10-001i-0900000000-5752bf0038b6a3004fa92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 20V, Negative-QTOFsplash10-001i-0900000000-cc6561ad64c9f412215b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 40V, Negative-QTOFsplash10-067i-1900000000-ba52fa3a928829bf06632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 10V, Positive-QTOFsplash10-000i-0900000000-5e1dfa114ecaef4d4d9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 20V, Positive-QTOFsplash10-000i-0900000000-1fa8b55a5624510ee1b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 40V, Positive-QTOFsplash10-0059-2900000000-8b35817ea24a60ead46c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 10V, Negative-QTOFsplash10-001i-0900000000-254dc39d37869a0771b12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 20V, Negative-QTOFsplash10-053r-0900000000-8d31cecf0e3e859611162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 40V, Negative-QTOFsplash10-066r-0900000000-0c28bb2b83247a5770ec2021-09-23Wishart 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 IDFDB015363
KNApSAcK IDC00003114
Chemspider ID10268
KEGG Compound IDC09633
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10719
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.