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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 21:35:43 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036453

Secondary Accession Numbers

HMDB36453

Metabolite Identification

Common Name

3,4-Dihydrocadalene

Description

3,4-Dihydrocadalene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 3,4-Dihydrocadalene.

Structure

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

HMDB0036453
     RDKit          3D
3,4-Dihydrocadalene
 35 36  0  0  0  0  0  0  0  0999 V2000
    1.1654   -3.3072    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.1716    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -2.2637    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -1.1918    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.0300   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    1.2674   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.1957   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    1.3570    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    0.0268   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    1.1366   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    1.2040   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.4443   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.1688   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.9374    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -1.0001   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -4.1855    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -3.5841    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -3.0365    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -3.2040    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -1.6170   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.8221    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -0.0600   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    2.1494   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    2.2149   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.5010   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    0.9119    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.9874    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.7509    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    2.4487    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    1.9592   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    3.3019   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    2.6187   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    2.2737   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.2600   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -1.7675    0.4240 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
M  END


  Mrv0541 05061309092D          

 15 16  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036453

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CC=C(C)C2=C1C=C(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3

> <INCHI_KEY>
CUUMXRBKJIDIAY-UHFFFAOYSA-N

> <FORMULA>
C15H20

> <MOLECULAR_WEIGHT>
200.3193

> <EXACT_MASS>
200.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.17285189433507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.977701217333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.6782

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl-1,6-dimethyl-3,4-dihydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036453
     RDKit          3D
3,4-Dihydrocadalene
 35 36  0  0  0  0  0  0  0  0999 V2000
    1.1654   -3.3072    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.1716    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -2.2637    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -1.1918    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.0300   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    1.2674   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.1957   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    1.3570    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    0.0268   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    1.1366   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    1.2040   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.4443   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.1688   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.9374    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -1.0001   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -4.1855    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -3.5841    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -3.0365    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -3.2040    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -1.6170   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.8221    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -0.0600   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    2.1494   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    2.2149   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.5010   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    0.9119    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.9874    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.7509    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    2.4487    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    1.9592   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    3.3019   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    2.6187   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    2.2737   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.2600   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -1.7675    0.4240 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  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       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   14                                                       
CONECT    8    6   13                                                       
CONECT    9   11   15                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    5    9                                                  
CONECT   12    4    6   14                                                  
CONECT   13    8   10   15                                                  
CONECT   14    7   12   15                                                  
CONECT   15    9   13   14                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0036453
HETATM    1  C1  UNL     1       1.165  -3.307   0.991  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.326  -2.172   0.486  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.973  -2.264   0.483  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.834  -1.192   0.007  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.158  -0.030  -0.572  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.820   1.267  -0.083  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.270   1.196  -0.544  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.750   1.357   1.424  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.280   0.027  -0.498  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.006   1.137  -0.943  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.372   1.204  -0.901  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.051   2.444  -1.405  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.120   0.169  -0.412  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.430  -0.937   0.034  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.035  -1.000  -0.011  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.512  -4.185   1.186  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.954  -3.584   0.290  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.618  -3.037   1.983  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.382  -3.204   0.864  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.639  -1.617  -0.684  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.457  -0.822   0.895  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.417  -0.060  -1.701  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.388   2.149  -0.551  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.632   2.215  -0.860  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.386   0.501  -1.412  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.880   0.912   0.325  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.685   0.987   1.902  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.908   0.751   1.809  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.612   2.449   1.676  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.466   1.959  -1.330  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.805   3.302  -0.735  1.00  0.00           H  
HETATM   32  H17 UNL     1       2.710   2.619  -2.443  1.00  0.00           H  
HETATM   33  H18 UNL     1       4.148   2.274  -1.453  1.00  0.00           H  
HETATM   34  H19 UNL     1       4.197   0.260  -0.396  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.994  -1.767   0.424  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6    9   22
CONECT    6    7    8   23
CONECT    7   24   25   26
CONECT    8   27   28   29
CONECT    9   10   10   15
CONECT   10   11   30
CONECT   11   12   13   13
CONECT   12   31   32   33
CONECT   13   14   34
CONECT   14   15   15   35
END

HMDB0036453
     RDKit          3D
3,4-Dihydrocadalene
 35 36  0  0  0  0  0  0  0  0999 V2000
    1.1654   -3.3072    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.1716    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -2.2637    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -1.1918    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.0300   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    1.2674   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.1957   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    1.3570    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    0.0268   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    1.1366   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    1.2040   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.4443   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.1688   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.9374    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -1.0001   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -4.1855    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -3.5841    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -3.0365    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -3.2040    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -1.6170   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.8221    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -0.0600   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    2.1494   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    2.2149   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.5010   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    0.9119    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.9874    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.7509    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    2.4487    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    1.9592   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    3.3019   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    2.6187   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    2.2737   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.2600   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -1.7675    0.4240 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-Calacorene	HMDB
1,2-dihydro-1-Isopropyl-4,7-dimethylnaphthalene	HMDB
1,2-dihydro-4,7-Dimethyl-1-(1-methylethyl)naphthalene, 9ci	HMDB
7,8-Dihydrocadalene	HMDB
alpha-Calacorene	HMDB
alpha-Colocarene	HMDB
alpha-Corocalen	HMDB
alpha-Corocalene	HMDB
Calacorene	HMDB

Chemical Formula

C₁₅H₂₀

Average Molecular Weight

200.3193

Monoisotopic Molecular Weight

200.15650064

IUPAC Name

4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene

Traditional Name

4-isopropyl-1,6-dimethyl-3,4-dihydronaphthalene

CAS Registry Number

21391-99-1

SMILES

CC(C)C1CC=C(C)C2=C1C=C(C)C=C2

InChI Identifier

InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3

InChI Key

CUUMXRBKJIDIAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
Naphthalene
Benzenoid
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

a sesquiterpenoid (CPD-8808 )

Ontology

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 23454028)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036453)

Source

Endogenous

Endogenous (HMDB: HMDB0036453)

Plant

Plant (HMDB: HMDB0036453)

Animal

Animal (HMDB: HMDB0036453)

Exogenous

Food

Food (HMDB: HMDB0036453)

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Herb

Rosemary (FooDB: FOOD00159)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0036453)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036453)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036453)

Lipid metabolism pathway (HMDB: HMDB0036453)

Cellular process

Cell signaling (HMDB: HMDB0036453)

Biochemical process

Lipid transport (HMDB: HMDB0036453)

Role

Biological role

Energy source (HMDB: HMDB0036453)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036453)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	289.00 to 290.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.24 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.218 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	5.47	ALOGPS
logP	4.98	ChemAxon
logS	-5	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	67.68 m³·mol⁻¹	ChemAxon
Polarizability	25.17 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]+	146.99	31661259
DarkChem	[M-H]-	146.043	31661259
DeepCCS	[M+H]+	153.177	30932474
DeepCCS	[M-H]-	150.819	30932474
DeepCCS	[M-2H]-	185.115	30932474
DeepCCS	[M+Na]+	160.354	30932474
AllCCS	[M+H]+	142.6	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	146.5	32859911
AllCCS	[M+Na]+	147.6	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	153.3	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.	8.72 minutes	32390414
Predicted by Siyang on May 30, 2022	19.8673 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.77 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2406.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	704.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	262.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	434.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	873.5 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	848.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1737.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	677.3 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	1725.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	585.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	478.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	472.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	553.3 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	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydrocadalene	CC(C)C1CC=C(C)C2=C1C=C(C)C=C2	1944.0	Standard polar	33892256
3,4-Dihydrocadalene	CC(C)C1CC=C(C)C2=C1C=C(C)C=C2	1537.5	Standard non polar	33892256
3,4-Dihydrocadalene	CC(C)C1CC=C(C)C2=C1C=C(C)C=C2	1551.5	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 - 3,4-Dihydrocadalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-1af0ac6c7155b508f858	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydrocadalene 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 - 3,4-Dihydrocadalene 10V, Positive-QTOF	splash10-0udi-0290000000-0b5458438286c1b9d65f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 20V, Positive-QTOF	splash10-0pba-4930000000-b7ff85d47c69feb7a97f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 40V, Positive-QTOF	splash10-066r-9800000000-4510cb697e8433723549	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 10V, Negative-QTOF	splash10-0002-0900000000-dcaae4c85eaab3ddf62c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 20V, Negative-QTOF	splash10-0002-0900000000-02869e31e94a36e7498b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 40V, Negative-QTOF	splash10-05o1-0900000000-b4482227b9acfca01209	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 10V, Positive-QTOF	splash10-0udi-0190000000-1b42cacb83865cce1b4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 20V, Positive-QTOF	splash10-0k96-3930000000-1192ac6fc2bce760d6dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 40V, Positive-QTOF	splash10-00kf-9800000000-85dacdc9729426fa148e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 10V, Negative-QTOF	splash10-0002-0900000000-5c0a6b3540bed84d13e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 20V, Negative-QTOF	splash10-0002-0900000000-857b687a4c1da09bea70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydrocadalene 40V, Negative-QTOF	splash10-0a4l-0900000000-f3a5ac16c6ceeb9e2967	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23454028	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	23454028	details

Associated Disorders and Diseases

Disease References

Nonalcoholic fatty liver disease
Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015342

KNApSAcK ID

C00020067

Chemspider ID

460799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

528708

PDB ID

Not Available

ChEBI ID

88732

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1054371

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3,4-Dihydrocadalene (HMDB0036453)

MOL for HMDB0036453 (3,4-Dihydrocadalene)

3D MOL for HMDB0036453 (3,4-Dihydrocadalene)

3D SDF for HMDB0036453 (3,4-Dihydrocadalene)

3D-SDF for HMDB0036453 (3,4-Dihydrocadalene)

PDB for HMDB0036453 (3,4-Dihydrocadalene)

3D PDB for HMDB0036453 (3,4-Dihydrocadalene)

SMILES for HMDB0036453 (3,4-Dihydrocadalene)

INCHI for HMDB0036453 (3,4-Dihydrocadalene)

Structure for HMDB0036453 (3,4-Dihydrocadalene)

3D Structure for HMDB0036453 (3,4-Dihydrocadalene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra