MiMeDB: Showing metabocard for beta-Calacorene (MMDBc0047765)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:41:35 UTC

Update Date

2024-04-30 20:29:47 UTC

Metabolite ID

MMDBc0047765

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>
MMDBc0047765

> <DATABASE_NAME>
MIME

> <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

Synonyms

Value	Source
b-Calacorene	Generator
Β-calacorene	Generator

Molecular Formula

C₁₅H₂₀

Average Mass

200.3193

Monoisotopic Mass

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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-e5e923da30261914504f	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0290000000-7e028e68114d38c5cc65	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfs-4930000000-8af0aae2873937816bc6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldi-9800000000-876f72271cdd7f9583c3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-057f96dcdedbd3737b80	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-1152565337871ce43288	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-0900000000-f9398d26f519df99b772	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0190000000-a4a1379fd294171412a2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pbc-2920000000-39bcad1532240bc861f4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9700000000-a2caf6ae093498fd209d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-5c0a6b3540bed84d13e5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-323ced5686d67551624c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-9e3b295a8c31913468fe	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059858

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

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 (MMDBc0047765)

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Structure for #<Metabolite:0x00007fed152316f8>

3D Structure for #<Metabolite:0x00007fed152316f8>