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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:50:57 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036682

Secondary Accession Numbers

HMDB36682

Metabolite Identification

Common Name

Cascarilladiene

Description

Cascarilladiene 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. Based on a literature review very few articles have been published on Cascarilladiene.

Structure

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

HMDB0036682
     RDKit          3D
Cascarilladiene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.9245    2.6329    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.3836    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    0.2139    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.0383    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -0.8728    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.1434   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    0.4413    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    1.4609    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    0.2876    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.7467   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.2181   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    0.6193   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -1.1873    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -1.8446    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -3.1926    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    2.3470    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    3.3429    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    3.1038    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.2058    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -1.6534    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.6960    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -1.7172   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.6749   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -0.2008   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    2.4115    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    0.8182    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    0.2004   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    2.7650   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    2.5147   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    2.4233   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -0.2501   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    1.5161   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.5918   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.6801   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -1.3885    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -1.9238    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.3461   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -3.4092   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -4.0261    0.8557 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  8  2  1  0
 14  5  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
  6 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv0541 05061309162D          

 15 16  0  0  0  0            999 V2000
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  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  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036682

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CC(C)C2(C)CC=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-9-12(4)15(5)7-6-11(3)8-14(13)15/h6,8,10,12-13H,7,9H2,1-5H3

> <INCHI_KEY>
IVBZYUKCNLJUDA-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.167396206064495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3a,6-trimethyl-1-(propan-2-yl)-2,3,3a,4-tetrahydro-1H-indene

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.303826152666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.4725

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-3,3a,6-trimethyl-1,2,3,4-tetrahydroindene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036682
     RDKit          3D
Cascarilladiene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.9245    2.6329    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.3836    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    0.2139    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.0383    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -0.8728    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.1434   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    0.4413    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    1.4609    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    0.2876    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.7467   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.2181   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    0.6193   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -1.1873    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -1.8446    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -3.1926    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    2.3470    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    3.3429    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    3.1038    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.2058    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -1.6534    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.6960    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -1.7172   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.6749   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -0.2008   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    2.4115    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    0.8182    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    0.2004   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    2.7650   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    2.5147   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    2.4233   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -0.2501   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    1.5161   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.5918   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.6801   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -1.3885    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -1.9238    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.3461   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -3.4092   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -4.0261    0.8557 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  8  2  1  0
 14  5  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
  6 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  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       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.626   3.072   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   15                                                            
CONECT    6    7   11                                                       
CONECT    7    6   15                                                       
CONECT    8   11   14                                                       
CONECT    9   12   13                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    6    8                                                  
CONECT   12    4    9   15                                                  
CONECT   13    9   10   14                                                  
CONECT   14    8   13   15                                                  
CONECT   15    5    7   12   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0036682
HETATM    1  C1  UNL     1      -2.925   2.633   1.667  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.177   1.384   1.302  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.763   0.214   1.194  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.069  -1.038   0.853  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.739  -0.873   0.277  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.914  -1.143  -1.248  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.120   0.441   0.465  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.779   1.461   0.919  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.324   0.288   0.114  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.721   0.747  -1.226  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.451   2.218  -1.473  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.256   0.619  -1.306  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.616  -1.187   0.287  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.335  -1.845   0.787  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.149  -3.193   0.159  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.982   2.347   1.822  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.801   3.343   0.802  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.466   3.104   2.550  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.866   0.206   1.381  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.921  -1.653   1.819  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.741  -1.696   0.211  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.829  -1.717  -1.442  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.018  -1.675  -1.571  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.994  -0.201  -1.809  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.241   2.411   1.010  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.973   0.818   0.869  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.328   0.200  -2.079  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.806   2.765  -0.595  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.105   2.515  -2.324  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.417   2.423  -1.767  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.608  -0.250  -0.732  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.737   1.516  -0.860  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.574   0.592  -2.370  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.934  -1.680  -0.644  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.391  -1.388   1.052  1.00  0.00           H  
HETATM   36  H21 UNL     1       0.304  -1.924   1.882  1.00  0.00           H  
HETATM   37  H22 UNL     1       0.806  -3.346  -0.739  1.00  0.00           H  
HETATM   38  H23 UNL     1      -0.928  -3.409  -0.093  1.00  0.00           H  
HETATM   39  H24 UNL     1       0.436  -4.026   0.856  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    8
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6    7   14
CONECT    6   22   23   24
CONECT    7    8    8    9
CONECT    8   25
CONECT    9   10   13   26
CONECT   10   11   12   27
CONECT   11   28   29   30
CONECT   12   31   32   33
CONECT   13   14   34   35
CONECT   14   15   36
CONECT   15   37   38   39
END

HMDB0036682
     RDKit          3D
Cascarilladiene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.9245    2.6329    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.3836    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    0.2139    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.0383    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -0.8728    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.1434   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    0.4413    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    1.4609    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    0.2876    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.7467   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.2181   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    0.6193   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -1.1873    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -1.8446    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -3.1926    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    2.3470    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    3.3429    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    3.1038    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.2058    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -1.6534    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.6960    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -1.7172   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.6749   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -0.2008   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    2.4115    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    0.8182    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    0.2004   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    2.7650   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    2.5147   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    2.4233   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -0.2501   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    1.5161   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.5918   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.6801   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -1.3885    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -1.9238    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.3461   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -3.4092   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -4.0261    0.8557 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  8  2  1  0
 14  5  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
  6 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Antelmicina	HMDB
Antelmycin	HMDB
Antelmycine	HMDB
Antelmycinum	HMDB
Anthelmycin	HMDB
Eudesma-5,7-diene	HMDB
Hikizimycin	HMDB

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

3,3a,6-trimethyl-1-(propan-2-yl)-2,3,3a,4-tetrahydro-1H-indene

Traditional Name

1-isopropyl-3,3a,6-trimethyl-1,2,3,4-tetrahydroindene

CAS Registry Number

59742-39-1

SMILES

CC(C)C1CC(C)C2(C)CC=C(C)C=C12

InChI Identifier

InChI=1S/C15H24/c1-10(2)13-9-12(4)15(5)7-6-11(3)8-14(13)15/h6,8,10,12-13H,7,9H2,1-5H3

InChI Key

IVBZYUKCNLJUDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

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
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Olefin
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0036682)

Exogenous

Food

Food (HMDB: HMDB0036682)

Exogenous (HMDB: HMDB0036682)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036682)

Role

Biological role

Energy source (HMDB: HMDB0036682)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036682)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	266.00 to 267.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.068 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.227 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0098 g/L	ALOGPS
logP	5.76	ALOGPS
logP	4.3	ChemAxon
logS	-4.3	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	68.47 m³·mol⁻¹	ChemAxon
Polarizability	26.17 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]+	150.43	31661259
DarkChem	[M-H]-	146.713	31661259
DeepCCS	[M-2H]-	188.173	30932474
DeepCCS	[M+Na]+	163.729	30932474
AllCCS	[M+H]+	145.8	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	149.5	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	157.8	32859911
AllCCS	[M+HCOO]-	158.5	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. Predicted by Afia on May 17, 2022.	7.29 minutes	32390414
Predicted by Siyang on May 30, 2022	21.8733 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2718.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	811.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	294.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	483.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	329.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	841.9 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	916.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1727.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	621.8 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	1587.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	655.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	491.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	735.0 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cascarilladiene	CC(C)C1CC(C)C2(C)CC=C(C)C=C12	1556.7	Standard polar	33892256
Cascarilladiene	CC(C)C1CC(C)C2(C)CC=C(C)C=C12	1401.4	Standard non polar	33892256
Cascarilladiene	CC(C)C1CC(C)C2(C)CC=C(C)C=C12	1388.8	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 - Cascarilladiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-03du-2900000000-137b794efa2c76b51915	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascarilladiene 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 - Cascarilladiene 10V, Positive-QTOF	splash10-0a4i-0390000000-bed55df01e9a6720c359	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 20V, Positive-QTOF	splash10-0bt9-3940000000-0ec336e4998f41657107	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 40V, Positive-QTOF	splash10-0uy0-5900000000-6f13c4037181c3edb3c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 10V, Negative-QTOF	splash10-0udi-0090000000-d5fdd5c9bd9aaea450fd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 20V, Negative-QTOF	splash10-0udi-0190000000-c3309a4d282ea05c62e1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 40V, Negative-QTOF	splash10-0h2r-1910000000-73c362f7e65aa89384d3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 40V, Negative-QTOF	splash10-0udi-0690000000-cda5b4cf5e0a1ac6fad5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 10V, Positive-QTOF	splash10-0a4i-0390000000-c0ad3b20e3345b158123	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 20V, Positive-QTOF	splash10-0a4i-5920000000-5a2b19e9f903742c57f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarilladiene 40V, Positive-QTOF	splash10-0a4l-9200000000-70aaa5d7907c14be5fa5	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB015612

KNApSAcK ID

C00021907

Chemspider ID

496014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

570507

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1561871

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 Cascarilladiene (HMDB0036682)

MOL for HMDB0036682 (Cascarilladiene)

3D MOL for HMDB0036682 (Cascarilladiene)

3D SDF for HMDB0036682 (Cascarilladiene)

3D-SDF for HMDB0036682 (Cascarilladiene)

PDB for HMDB0036682 (Cascarilladiene)

3D PDB for HMDB0036682 (Cascarilladiene)

SMILES for HMDB0036682 (Cascarilladiene)

INCHI for HMDB0036682 (Cascarilladiene)

Structure for HMDB0036682 (Cascarilladiene)

3D Structure for HMDB0036682 (Cascarilladiene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra