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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:24:33 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038125

Secondary Accession Numbers

HMDB38125

Metabolite Identification

Common Name

1,4,9-Cadinatriene

Description

1,4,9-Cadinatriene 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 1,4,9-Cadinatriene.

Structure

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

HMDB0038125
     RDKit          3D
1,4,9-Cadinatriene
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.9527   -2.2755    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -1.3442    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -1.2318    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -0.2630   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    1.0049   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.8855   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -0.4749   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    2.2752   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    3.4972   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    2.3193    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    0.9565    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.0944   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.9700   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -2.1504    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -0.3927   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -2.7841    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -3.0233    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -1.7350    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8618    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.6373   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    1.7691   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -0.8177   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186   -0.4097   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    4.3523   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    3.4861   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    3.6466   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    3.2369    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.1245    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    0.5167    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    0.8239   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.3785   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -2.6400    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -2.9508    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.9256    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468   -1.0200   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.6072   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.3102    0.7778 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  2  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  7  2  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END


  Mrv0541 05061310142D          

 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  1  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  2  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  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038125

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CC=C(C)C2=CCC(C)=CC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6-7,9-10,13,15H,5,8H2,1-4H3

> <INCHI_KEY>
KGEVYKNFJQYULL-UHFFFAOYSA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.3352

> <EXACT_MASS>
202.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.790979137707893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dimethyl-1-(propan-2-yl)-1,2,6,8a-tetrahydronaphthalene

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.042768216333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
69.4484

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl-1,6-dimethyl-3,4,4a,7-tetrahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038125
     RDKit          3D
1,4,9-Cadinatriene
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.9527   -2.2755    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -1.3442    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -1.2318    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -0.2630   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    1.0049   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.8855   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -0.4749   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    2.2752   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    3.4972   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    2.3193    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    0.9565    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.0944   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.9700   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -2.1504    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -0.3927   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -2.7841    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -3.0233    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -1.7350    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8618    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.6373   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    1.7691   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -0.8177   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186   -0.4097   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    4.3523   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    3.4861   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    3.6466   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    3.2369    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.1245    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    0.5167    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    0.8239   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.3785   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -2.6400    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -2.9508    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.9256    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468   -1.0200   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.6072   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.3102    0.7778 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  2  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  7  2  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  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    HMDB0038125
HETATM    1  C1  UNL     1       2.953  -2.276   1.124  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.184  -1.344   0.274  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.835  -1.232   0.342  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.230  -0.263  -0.572  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.031   1.005  -0.396  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.348   0.886  -0.458  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.962  -0.475  -0.690  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.374   2.275  -0.148  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.074   3.497  -0.612  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.819   2.319   0.483  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.345   0.957   0.869  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.194   0.094  -0.357  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.207  -0.970  -0.496  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.116  -2.150   0.404  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.623  -0.393  -0.313  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.746  -2.784   0.506  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.304  -3.023   1.614  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.518  -1.735   1.916  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.344  -1.862   1.065  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.380  -0.637  -1.636  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.942   1.769  -0.340  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.879  -0.818  -1.714  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.019  -0.410  -0.376  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.390   4.352  -0.418  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.224   3.486  -1.729  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.038   3.647  -0.083  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.299   3.237   0.667  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.399   1.125   1.151  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.756   0.517   1.690  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.425   0.824  -1.217  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.237  -1.379  -1.552  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.145  -2.640   0.368  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.455  -2.951   0.005  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.983  -1.926   1.470  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.347  -1.020  -0.843  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.598   0.607  -0.776  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.828  -0.310   0.778  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    7
CONECT    3    4   19
CONECT    4    5   12   20
CONECT    5    6    6    8
CONECT    6    7   21
CONECT    7   22   23
CONECT    8    9   10   10
CONECT    9   24   25   26
CONECT   10   11   27
CONECT   11   12   28   29
CONECT   12   13   30
CONECT   13   14   15   31
CONECT   14   32   33   34
CONECT   15   35   36   37
END

HMDB0038125
     RDKit          3D
1,4,9-Cadinatriene
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.9527   -2.2755    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -1.3442    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -1.2318    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -0.2630   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    1.0049   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.8855   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -0.4749   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    2.2752   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    3.4972   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    2.3193    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    0.9565    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.0944   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.9700   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -2.1504    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -0.3927   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -2.7841    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -3.0233    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -1.7350    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8618    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.6373   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    1.7691   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -0.8177   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186   -0.4097   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    4.3523   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    3.4861   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    3.6466   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    3.2369    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.1245    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    0.5167    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    0.8239   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.3785   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -2.6400    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -2.9508    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.9256    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468   -1.0200   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.6072   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.3102    0.7778 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  2  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  7  2  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Cadala-1,4,9-triene	HMDB
1,4,9-Cadalatriene	HMDB

Chemical Formula

C₁₅H₂₂

Average Molecular Weight

202.3352

Monoisotopic Molecular Weight

202.172150704

IUPAC Name

4,7-dimethyl-1-(propan-2-yl)-1,2,6,8a-tetrahydronaphthalene

Traditional Name

4-isopropyl-1,6-dimethyl-3,4,4a,7-tetrahydronaphthalene

CAS Registry Number

71609-04-6

SMILES

CC(C)C1CC=C(C)C2=CCC(C)=CC12

InChI Identifier

InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6-7,9-10,13,15H,5,8H2,1-4H3

InChI Key

KGEVYKNFJQYULL-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
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	293.33 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.026 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	5.13	ALOGPS
logP	4.04	ChemAxon
logS	-3.8	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	69.45 m³·mol⁻¹	ChemAxon
Polarizability	25.79 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]+	149.377	31661259
DarkChem	[M-H]-	145.982	31661259
DeepCCS	[M-2H]-	183.096	30932474
DeepCCS	[M+Na]+	158.634	30932474
AllCCS	[M+H]+	145.2	32859911
AllCCS	[M+H-H2O]+	141.1	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.1	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	155.7	32859911
AllCCS	[M+HCOO]-	156.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4,9-Cadinatriene	CC(C)C1CC=C(C)C2=CCC(C)=CC12	1842.2	Standard polar	33892256
1,4,9-Cadinatriene	CC(C)C1CC=C(C)C2=CCC(C)=CC12	1501.3	Standard non polar	33892256
1,4,9-Cadinatriene	CC(C)C1CC=C(C)C2=CCC(C)=CC12	1495.0	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 - 1,4,9-Cadinatriene GC-MS (Non-derivatized) - 70eV, Positive	splash10-05my-2900000000-e5abde0f484079e07bfc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,9-Cadinatriene 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 - 1,4,9-Cadinatriene 10V, Positive-QTOF	splash10-0udi-0490000000-0f06640b75ea4f68c0c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 20V, Positive-QTOF	splash10-0w2a-2920000000-3478f6884c794a927b66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 40V, Positive-QTOF	splash10-11p0-7900000000-39f38fdc62c08960cd75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 10V, Negative-QTOF	splash10-0udi-0090000000-a6a35de2e477c7592f0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 20V, Negative-QTOF	splash10-0udi-0190000000-b37fc67c15735d7d7b5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 40V, Negative-QTOF	splash10-0k9i-1910000000-456593cd80b88166da48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 10V, Positive-QTOF	splash10-0udi-0590000000-97ed2063a48664ddc036	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 20V, Positive-QTOF	splash10-0udm-6940000000-0926edf944a88e62e88e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 40V, Positive-QTOF	splash10-0006-9500000000-d06e5d7e8242a2011aa0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 10V, Negative-QTOF	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 20V, Negative-QTOF	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 40V, Negative-QTOF	splash10-052f-1900000000-db344876336e63d27bc6	2021-09-25	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

FDB017352

KNApSAcK ID

C00020062

Chemspider ID

35014514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14083575

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1124711

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 1,4,9-Cadinatriene (HMDB0038125)

MOL for HMDB0038125 (1,4,9-Cadinatriene)

3D MOL for HMDB0038125 (1,4,9-Cadinatriene)

3D SDF for HMDB0038125 (1,4,9-Cadinatriene)

3D-SDF for HMDB0038125 (1,4,9-Cadinatriene)

PDB for HMDB0038125 (1,4,9-Cadinatriene)

3D PDB for HMDB0038125 (1,4,9-Cadinatriene)

SMILES for HMDB0038125 (1,4,9-Cadinatriene)

INCHI for HMDB0038125 (1,4,9-Cadinatriene)

Structure for HMDB0038125 (1,4,9-Cadinatriene)

3D Structure for HMDB0038125 (1,4,9-Cadinatriene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra