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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:59:45 UTC

Update Date

2022-03-07 02:55:29 UTC

HMDB ID

HMDB0037740

Secondary Accession Numbers

HMDB37740

Metabolite Identification

Common Name

1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene

Description

1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 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. 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene has been detected, but not quantified in, herbs and spices. This could make 1,2-dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene.

Structure

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

HMDB0037740
     RDKit          3D
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.1605    1.6618   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.5886   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.5468    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -0.7845    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -1.6418    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.4254   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.1540   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.1768   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    0.1686   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.5144   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    0.5385    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.2567   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232   -0.3095    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.5576    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    0.0130   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    0.7606   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    1.2833   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    2.3965    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    2.2476   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    0.1607    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673   -1.2181    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -1.5316    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -2.6023    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.8288    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -1.4912    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -2.2998   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    1.1507   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -0.6098   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.8795    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.8323    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    1.4694   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -0.2718   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.2234    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -0.9349   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -1.3661    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    1.6351    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8578    0.2965    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.3721    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3538   -0.5231   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3934   -0.2781    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801    1.0957   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.7161   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  7 16  2  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END


  Mrv0541 02241215582D          

 16 16  0  0  0  0            999 V2000
   -2.4998   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037740

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)\C=C\CCCC1=CC(C)=C(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H26/c1-13(2)8-6-5-7-9-16-11-10-14(3)15(4)12-16/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+

> <INCHI_KEY>
XYIGWLWHEYDGNU-SOFGYWHQSA-N

> <FORMULA>
C16H26

> <MOLECULAR_WEIGHT>
218.3776

> <EXACT_MASS>
218.203450832

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.947355469629958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dimethyl-4-[(4E)-6-methylhept-4-en-1-yl]cyclohexa-1,3-diene

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.2661619213333335

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.95639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethyl-4-[(4E)-6-methylhept-4-en-1-yl]cyclohexa-1,3-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037740
     RDKit          3D
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.1605    1.6618   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.5886   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.5468    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -0.7845    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -1.6418    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.4254   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.1540   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.1768   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    0.1686   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.5144   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    0.5385    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.2567   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232   -0.3095    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.5576    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    0.0130   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    0.7606   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    1.2833   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    2.3965    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    2.2476   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    0.1607    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673   -1.2181    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -1.5316    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -2.6023    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.8288    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -1.4912    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -2.2998   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    1.1507   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -0.6098   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.8795    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.8323    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    1.4694   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -0.2718   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.2234    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -0.9349   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -1.3661    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    1.6351    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8578    0.2965    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.3721    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3538   -0.5231   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3934   -0.2781    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801    1.0957   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.7161   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  7 16  2  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.666  -0.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.666  -1.922   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.334  -2.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.005  -1.922   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.005  -0.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.334   0.382   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.668  -2.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.334  -4.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.334   1.922   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.005   2.692   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.668   1.922   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.670   2.692   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.999   1.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.336   2.692   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.666   1.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.336   4.233   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    9                                                  
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0037740
HETATM    1  C1  UNL     1       5.160   1.662  -0.475  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.147   0.589  -0.303  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.421  -0.547   0.301  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.813  -0.784   0.846  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.477  -1.642   0.501  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.121  -1.425  -0.008  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.863  -0.154  -0.670  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.515   0.177  -1.240  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.557   0.169  -0.203  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.861   0.514  -0.896  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.006   0.538   0.031  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.034  -0.257  -0.135  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.223  -0.310   0.732  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.094   0.558   1.956  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.444   0.013  -0.074  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.789   0.761  -0.802  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.163   1.283  -0.711  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.146   2.397   0.361  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.835   2.248  -1.382  1.00  0.00           H  
HETATM   20  H4  UNL     1       6.355   0.161   0.981  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.667  -1.218   1.857  1.00  0.00           H  
HETATM   22  H6  UNL     1       6.353  -1.532   0.233  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.864  -2.602   0.030  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.436  -1.829   1.623  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.369  -1.491   0.861  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.788  -2.300  -0.654  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.567   1.151  -1.713  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.307  -0.610  -1.992  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.333   0.880   0.621  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.713  -0.832   0.261  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.766   1.469  -1.449  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.006  -0.272  -1.680  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.004   1.223   0.867  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.002  -0.935  -0.990  1.00  0.00           H  
HETATM   35  H19 UNL     1      -5.319  -1.366   1.105  1.00  0.00           H  
HETATM   36  H20 UNL     1      -5.213   1.635   1.725  1.00  0.00           H  
HETATM   37  H21 UNL     1      -5.858   0.296   2.716  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.068   0.372   2.383  1.00  0.00           H  
HETATM   39  H23 UNL     1      -6.354  -0.523  -1.055  1.00  0.00           H  
HETATM   40  H24 UNL     1      -7.393  -0.278   0.455  1.00  0.00           H  
HETATM   41  H25 UNL     1      -6.480   1.096  -0.318  1.00  0.00           H  
HETATM   42  H26 UNL     1       2.570   1.716  -1.307  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4    5
CONECT    4   20   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   16   16
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   15   35
CONECT   14   36   37   38
CONECT   15   39   40   41
CONECT   16   42
END

HMDB0037740
     RDKit          3D
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.1605    1.6618   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.5886   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.5468    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -0.7845    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -1.6418    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.4254   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.1540   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.1768   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    0.1686   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.5144   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    0.5385    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.2567   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232   -0.3095    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.5576    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    0.0130   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    0.7606   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    1.2833   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    2.3965    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    2.2476   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    0.1607    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673   -1.2181    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -1.5316    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -2.6023    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.8288    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -1.4912    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -2.2998   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    1.1507   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -0.6098   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.8795    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.8323    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    1.4694   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -0.2718   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.2234    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -0.9349   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -1.3661    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    1.6351    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8578    0.2965    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.3721    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3538   -0.5231   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3934   -0.2781    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801    1.0957   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.7161   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  7 16  2  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-(3,4-Dimethyl-1,3-cyclohexadienyl)-2-methyl-3-heptene	HMDB

Chemical Formula

C₁₆H₂₆

Average Molecular Weight

218.3776

Monoisotopic Molecular Weight

218.203450832

IUPAC Name

1,2-dimethyl-4-[(4E)-6-methylhept-4-en-1-yl]cyclohexa-1,3-diene

Traditional Name

1,2-dimethyl-4-[(4E)-6-methylhept-4-en-1-yl]cyclohexa-1,3-diene

CAS Registry Number

Not Available

SMILES

CC(C)\C=C\CCCC1=CC(C)=C(C)CC1

InChI Identifier

InChI=1S/C16H26/c1-13(2)8-6-5-7-9-16-11-10-14(3)15(4)12-16/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+

InChI Key

XYIGWLWHEYDGNU-SOFGYWHQSA-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
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Olefin
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037740)

Cellular substructure

Membrane (HMDB: HMDB0037740)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037740)

Source

Exogenous

Food

Food (HMDB: HMDB0037740)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037740)

Not Available

Nutrient (HMDB: HMDB0037740)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037740)

Emulsifier (HMDB: HMDB0037740)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	6.12	ALOGPS
logP	5.27	ChemAxon
logS	-4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.96 m³·mol⁻¹	ChemAxon
Polarizability	28.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	156.064	31661259
DarkChem	[M-H]-	154.802	31661259
DeepCCS	[M+H]+	162.099	30932474
DeepCCS	[M-H]-	159.741	30932474
DeepCCS	[M-2H]-	193.367	30932474
DeepCCS	[M+Na]+	168.376	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	151.9	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	162.5	32859911
AllCCS	[M+Na-2H]-	163.4	32859911
AllCCS	[M+HCOO]-	164.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene	CC(C)\C=C\CCCC1=CC(C)=C(C)CC1	1877.1	Standard polar	33892256
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene	CC(C)\C=C\CCCC1=CC(C)=C(C)CC1	1596.4	Standard non polar	33892256
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene	CC(C)\C=C\CCCC1=CC(C)=C(C)CC1	1578.4	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 - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pc0-8930000000-a653bad68a25d774b81a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 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 - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 10V, Positive-QTOF	splash10-014i-1690000000-74d27c851a0919d90329	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 20V, Positive-QTOF	splash10-02ta-4910000000-4e0baa3bd3a4a1c3307f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 40V, Positive-QTOF	splash10-0udi-9700000000-8b22b318937ee3a17085	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 10V, Negative-QTOF	splash10-014i-0090000000-f63feae06496bc09cdf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 20V, Negative-QTOF	splash10-014i-0190000000-74da5314c31db3253906	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 40V, Negative-QTOF	splash10-0pb9-4920000000-1bf3f53732abb5d550e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 10V, Negative-QTOF	splash10-014i-0090000000-e1adb0811ecf5eb55efd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 20V, Negative-QTOF	splash10-014i-0090000000-e1adb0811ecf5eb55efd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 40V, Negative-QTOF	splash10-014i-1900000000-0436c14e59375750f401	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 10V, Positive-QTOF	splash10-066r-9620000000-0cf4bbeb47bfda2bb33c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 20V, Positive-QTOF	splash10-0aou-9820000000-3d1025bbf69f3e7139ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene 40V, Positive-QTOF	splash10-0aou-9500000000-40e72458baa2dc0be4d7	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB016870

KNApSAcK ID

Not Available

Chemspider ID

30777202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752223

PDB ID

Not Available

ChEBI ID

171880

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene (HMDB0037740)

MOL for HMDB0037740 (1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene)

3D MOL for HMDB0037740 (1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene)

3D SDF for HMDB0037740 (1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene)

3D-SDF for HMDB0037740 (1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene)

PDB for HMDB0037740 (1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene)

3D PDB for HMDB0037740 (1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene)

SMILES for HMDB0037740 (1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene)

INCHI for HMDB0037740 (1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene)

Structure for HMDB0037740 (1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene)

3D Structure for HMDB0037740 (1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra