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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:33:21 UTC

Update Date

2022-03-07 03:17:37 UTC

HMDB ID

HMDB0059858

Secondary Accession Numbers

HMDB59858

Metabolite Identification

Common Name

beta-Calacorene

Description

beta-Calacorene, also known as β-calacorene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. beta-Calacorene is possibly neutral.

Structure

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

HMDB0059858
     RDKit          3D
beta-Calacorene
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.4912    3.4062   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    2.3169   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    2.4534    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.4346    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    0.0178    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.3873   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -1.7654   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.3182    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -0.1177    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -1.4047    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.6345   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -3.0292   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -0.5352   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.7674   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.9632   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    4.3731   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    3.4189   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    3.4553    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.3710   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    1.6597    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    1.5339    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.6281    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.3725   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -1.9391   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -2.5156    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -1.9258   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    0.6387    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.3487    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -1.1964    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -2.2456    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -3.2226   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -3.1630    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -3.7302   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -0.6867   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    1.6114   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
  3 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 03071314332D          

 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  2  0  0  0  0
 12  6  1  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>
HMDB0059858

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC(=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,4,6,8H2,1-3H3

> <INCHI_KEY>
KFYISTOZYAKAPV-UHFFFAOYSA-N

> <FORMULA>
C15H20

> <MOLECULAR_WEIGHT>
200.3193

> <EXACT_MASS>
200.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.041597376809058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-1-methylidene-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.035634887666667

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.6057

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl-6-methyl-1-methylidene-3,4-dihydro-2H-naphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059858
     RDKit          3D
beta-Calacorene
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.4912    3.4062   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    2.3169   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    2.4534    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.4346    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    0.0178    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.3873   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -1.7654   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.3182    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -0.1177    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -1.4047    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.6345   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -3.0292   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -0.5352   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.7674   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.9632   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    4.3731   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    3.4189   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    3.4553    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.3710   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    1.6597    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    1.5339    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.6281    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.3725   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -1.9391   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -2.5156    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -1.9258   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    0.6387    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.3487    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -1.1964    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -2.2456    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -3.2226   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -3.1630    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -3.7302   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -0.6867   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    1.6114   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
  3 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                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-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    HMDB0059858
HETATM    1  C1  UNL     1      -1.491   3.406  -0.111  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.717   2.317  -0.025  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.758   2.453   0.190  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.234   1.435   1.196  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.938   0.018   0.754  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.991  -0.387  -0.234  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.861  -1.765  -0.782  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.333  -0.318   0.496  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.452  -0.118   0.249  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.980  -1.405   0.148  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.270  -1.634  -0.320  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.776  -3.029  -0.403  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.001  -0.535  -0.680  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.527   0.767  -0.601  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.234   0.963  -0.129  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.004   4.373  -0.018  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.536   3.419  -0.259  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.916   3.455   0.655  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.282   2.371  -0.775  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.782   1.660   2.176  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.328   1.534   1.296  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.029  -0.628   1.647  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.068   0.373  -1.054  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.773  -1.939  -1.430  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.965  -2.516   0.027  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.017  -1.926  -1.466  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.856   0.639   0.286  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.176  -0.349   1.590  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.975  -1.196   0.244  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.366  -2.246   0.450  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.307  -3.223  -1.359  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.514  -3.163   0.422  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.955  -3.730  -0.233  1.00  0.00           H  
HETATM   34  H19 UNL     1      -4.019  -0.687  -1.052  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.133   1.611  -0.896  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   15
CONECT    3    4   18   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

HMDB0059858
     RDKit          3D
beta-Calacorene
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.4912    3.4062   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    2.3169   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    2.4534    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.4346    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    0.0178    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.3873   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -1.7654   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.3182    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -0.1177    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -1.4047    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.6345   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -3.0292   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -0.5352   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.7674   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.9632   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    4.3731   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    3.4189   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    3.4553    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.3710   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    1.6597    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    1.5339    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.6281    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.3725   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -1.9391   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -2.5156    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -1.9258   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    0.6387    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.3487    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -1.1964    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -2.2456    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -3.2226   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -3.1630    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -3.7302   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -0.6867   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    1.6114   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
  3 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
b-Calacorene	Generator
Β-calacorene	Generator

Chemical Formula

C₁₅H₂₀

Average Molecular Weight

200.3193

Monoisotopic Molecular Weight

200.15650064

IUPAC Name

6-methyl-1-methylidene-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene

Traditional Name

4-isopropyl-6-methyl-1-methylidene-3,4-dihydro-2H-naphthalene

CAS Registry Number

Not Available

SMILES

CC(C)C1CCC(=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,4,6,8H2,1-3H3

InChI Key

KFYISTOZYAKAPV-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
Tetralin
Benzenoid
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059858)

Source

Exogenous

Exogenous (HMDB: HMDB0059858)

Process

Not Available

Role

Not Available

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	0.0011 g/L	ALOGPS
logP	5.45	ALOGPS
logP	5.04	ChemAxon
logS	-5.3	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	66.61 m³·mol⁻¹	ChemAxon
Polarizability	25.04 Å³	ChemAxon
Number of Rings	2	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]+	149.106	31661259
DarkChem	[M-H]-	144.231	31661259
DeepCCS	[M+H]+	152.515	30932474
DeepCCS	[M-H]-	150.157	30932474
DeepCCS	[M-2H]-	184.469	30932474
DeepCCS	[M+Na]+	159.868	30932474
AllCCS	[M+H]+	143.4	32859911
AllCCS	[M+H-H2O]+	139.3	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.4	32859911
AllCCS	[M-H]-	152.5	32859911
AllCCS	[M+Na-2H]-	152.8	32859911
AllCCS	[M+HCOO]-	153.1	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.	8.63 minutes	32390414
Predicted by Siyang on May 30, 2022	21.2152 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2526.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	767.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	287.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	491.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	955.6 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	941.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	194.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1874.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	709.4 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	1875.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	654.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	522.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	598.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	585.2 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Calacorene	CC(C)C1CCC(=C)C2=C1C=C(C)C=C2	1879.1	Standard polar	33892256
beta-Calacorene	CC(C)C1CCC(=C)C2=C1C=C(C)C=C2	1533.3	Standard non polar	33892256
beta-Calacorene	CC(C)C1CCC(=C)C2=C1C=C(C)C=C2	1541.4	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 - beta-Calacorene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-e5e923da30261914504f	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Calacorene 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 - beta-Calacorene 10V, Positive-QTOF	splash10-0udi-0290000000-7e028e68114d38c5cc65	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 20V, Positive-QTOF	splash10-0zfs-4930000000-8af0aae2873937816bc6	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 40V, Positive-QTOF	splash10-0ldi-9800000000-876f72271cdd7f9583c3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 10V, Negative-QTOF	splash10-0002-0900000000-057f96dcdedbd3737b80	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 20V, Negative-QTOF	splash10-0002-0900000000-1152565337871ce43288	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 40V, Negative-QTOF	splash10-053r-0900000000-f9398d26f519df99b772	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 10V, Positive-QTOF	splash10-0udi-0190000000-a4a1379fd294171412a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 20V, Positive-QTOF	splash10-0pbc-2920000000-39bcad1532240bc861f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 40V, Positive-QTOF	splash10-00kf-9700000000-a2caf6ae093498fd209d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 10V, Negative-QTOF	splash10-0002-0900000000-5c0a6b3540bed84d13e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 20V, Negative-QTOF	splash10-0002-0900000000-323ced5686d67551624c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Calacorene 40V, Negative-QTOF	splash10-0a4i-0900000000-9e3b295a8c31913468fe	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

529621

PDB ID

Not Available

ChEBI ID

Not Available

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

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for beta-Calacorene (HMDB0059858)

MOL for HMDB0059858 (beta-Calacorene)

3D MOL for HMDB0059858 (beta-Calacorene)

3D SDF for HMDB0059858 (beta-Calacorene)

3D-SDF for HMDB0059858 (beta-Calacorene)

PDB for HMDB0059858 (beta-Calacorene)

3D PDB for HMDB0059858 (beta-Calacorene)

SMILES for HMDB0059858 (beta-Calacorene)

INCHI for HMDB0059858 (beta-Calacorene)

Structure for HMDB0059858 (beta-Calacorene)

3D Structure for HMDB0059858 (beta-Calacorene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra