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Showing metabocard for beta-Calacorene (HMDB0059858)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:33:21 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059858
Secondary Accession Numbers
  • HMDB59858
Metabolite Identification
Common Namebeta-Calacorene
Descriptionbeta-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
Data?1563865983
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059858 (beta-Calacorene)


  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
Download

3D MOL for HMDB0059858 (beta-Calacorene)

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
Download

3D SDF for HMDB0059858 (beta-Calacorene)


  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

$$$$
Download

3D-SDF for HMDB0059858 (beta-Calacorene)

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
Download

PDB for HMDB0059858 (beta-Calacorene)

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
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3D PDB for HMDB0059858 (beta-Calacorene)

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
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SMILES for HMDB0059858 (beta-Calacorene)

CC(C)C1CCC(=C)C2=C1C=C(C)C=C2
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INCHI for HMDB0059858 (beta-Calacorene)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-CalacoreneGenerator
Β-calacoreneGenerator
Chemical FormulaC15H20
Average Molecular Weight200.3193
Monoisotopic Molecular Weight200.15650064
IUPAC Name6-methyl-1-methylidene-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
Traditional Name4-isopropyl-6-methyl-1-methylidene-3,4-dihydro-2H-naphthalene
CAS Registry NumberNot 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 KeyKFYISTOZYAKAPV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
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 FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP5.45ALOGPS
logP5.04ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.61 m³·mol⁻¹ChemAxon
Polarizability25.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.10631661259
DarkChem[M-H]-144.23131661259
DeepCCS[M+H]+152.51530932474
DeepCCS[M-H]-150.15730932474
DeepCCS[M-2H]-184.46930932474
DeepCCS[M+Na]+159.86830932474
AllCCS[M+H]+143.432859911
AllCCS[M+H-H2O]+139.332859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-152.532859911
AllCCS[M+Na-2H]-152.832859911
AllCCS[M+HCOO]-153.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-CalacoreneCC(C)C1CCC(=C)C2=C1C=C(C)C=C21879.1Standard polar33892256
beta-CalacoreneCC(C)C1CCC(=C)C2=C1C=C(C)C=C21533.3Standard non polar33892256
beta-CalacoreneCC(C)C1CCC(=C)C2=C1C=C(C)C=C21541.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Calacorene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1900000000-e5e923da30261914504f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Calacorene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 10V, Positive-QTOFsplash10-0udi-0290000000-7e028e68114d38c5cc652016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 20V, Positive-QTOFsplash10-0zfs-4930000000-8af0aae2873937816bc62016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 40V, Positive-QTOFsplash10-0ldi-9800000000-876f72271cdd7f9583c32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 10V, Negative-QTOFsplash10-0002-0900000000-057f96dcdedbd3737b802016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 20V, Negative-QTOFsplash10-0002-0900000000-1152565337871ce432882016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 40V, Negative-QTOFsplash10-053r-0900000000-f9398d26f519df99b7722016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 10V, Positive-QTOFsplash10-0udi-0190000000-a4a1379fd294171412a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 20V, Positive-QTOFsplash10-0pbc-2920000000-39bcad1532240bc861f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 40V, Positive-QTOFsplash10-00kf-9700000000-a2caf6ae093498fd209d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 10V, Negative-QTOFsplash10-0002-0900000000-5c0a6b3540bed84d13e52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 20V, Negative-QTOFsplash10-0002-0900000000-323ced5686d67551624c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Calacorene 40V, Negative-QTOFsplash10-0a4i-0900000000-9e3b295a8c31913468fe2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529621
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.