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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:29:04 UTC

Update Date

2022-03-07 02:55:40 UTC

HMDB ID

HMDB0038204

Secondary Accession Numbers

HMDB38204

Metabolite Identification

Common Name

alpha-Corocalene

Description

alpha-Corocalene, also known as α-corocalene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on alpha-Corocalene.

Structure

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

HMDB0038204
     RDKit          3D
alpha-Corocalene
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.2181   -2.8305   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -1.4911   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -1.2248   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    0.1076    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.3767    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.6411   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -1.4462    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.2224   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    1.6507    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    2.6110    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.3508    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    3.4467    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    1.0750    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.6754    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.4312   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6369   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -2.9627   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.9337   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -1.9968   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    0.1055   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -2.5553    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.4244    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -1.1808    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.3315   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.7927   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -0.9223   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.8983    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    3.6030    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    3.3185    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    4.4012    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    3.5279    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    1.4749    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.2347    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -0.8869    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    0.0536   -1.0450 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  2  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  1  0
 15  2  1  0
 13  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END


  Mrv0541 05061310172D          

 15 16  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  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  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038204

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C2C=C(C)CCC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8-10H,5,7H2,1-4H3

> <INCHI_KEY>
VTUZIFHLLUSULC-UHFFFAOYSA-N

> <FORMULA>
C15H20

> <MOLECULAR_WEIGHT>
200.3193

> <EXACT_MASS>
200.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.507839040521013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8-dimethyl-5-(propan-2-yl)-1,2-dihydronaphthalene

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.148070177

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.1708

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl-1,6-dimethyl-7,8-dihydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038204
     RDKit          3D
alpha-Corocalene
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.2181   -2.8305   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -1.4911   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -1.2248   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    0.1076    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.3767    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.6411   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -1.4462    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.2224   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    1.6507    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    2.6110    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.3508    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    3.4467    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    1.0750    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.6754    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.4312   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6369   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -2.9627   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.9337   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -1.9968   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    0.1055   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -2.5553    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.4244    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -1.1808    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.3315   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.7927   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -0.9223   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.8983    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    3.6030    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    3.3185    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    4.4012    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    3.5279    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    1.4749    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.2347    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -0.8869    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    0.0536   -1.0450 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  2  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  1  0
 15  2  1  0
 13  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   14                                                       
CONECT    8    6   13                                                       
CONECT    9   11   15                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    5    9                                                  
CONECT   12    4    6   14                                                  
CONECT   13    8   10   15                                                  
CONECT   14    7   12   15                                                  
CONECT   15    9   13   14                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0038204
HETATM    1  C1  UNL     1      -2.218  -2.830  -0.702  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.703  -1.491  -0.314  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.409  -1.225  -0.309  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.065   0.108   0.105  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.437   0.377   0.004  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.369  -0.641  -0.569  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.112  -1.446   0.444  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.044  -1.222  -1.893  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.840   1.651   0.336  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.949   2.611   0.743  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.401   2.351   0.840  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.340   3.447   1.271  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.830   1.075   0.516  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.227   0.675   0.821  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.713  -0.431  -0.065  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.650  -3.637  -0.167  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.122  -2.963  -1.800  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.262  -2.934  -0.432  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.256  -1.997  -0.552  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.282   0.106  -0.892  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.148  -2.555   0.143  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.555  -1.424   1.455  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.146  -1.181   0.686  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.063  -2.332  -1.970  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.106  -0.793  -2.347  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.806  -0.922  -2.701  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.904   1.898   0.267  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.272   3.603   1.014  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.367   3.318   0.839  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.967   4.401   0.790  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.425   3.528   2.367  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.941   1.475   0.880  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.125   0.235   1.893  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.635  -0.887   0.346  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.021   0.054  -1.045  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   13
CONECT    5    6    9
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8   24   25   26
CONECT    9   10   10   27
CONECT   10   11   28
CONECT   11   12   13   13
CONECT   12   29   30   31
CONECT   13   14
CONECT   14   15   32   33
CONECT   15   34   35
END

HMDB0038204
     RDKit          3D
alpha-Corocalene
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.2181   -2.8305   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -1.4911   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -1.2248   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    0.1076    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.3767    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.6411   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -1.4462    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.2224   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    1.6507    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    2.6110    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.3508    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    3.4467    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    1.0750    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.6754    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.4312   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6369   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -2.9627   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.9337   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -1.9968   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    0.1055   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -2.5553    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.4244    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -1.1808    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.3315   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.7927   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -0.9223   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.8983    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    3.6030    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    3.3185    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    4.4012    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    3.5279    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    1.4749    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.2347    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -0.8869    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    0.0536   -1.0450 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  2  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  1  0
 15  2  1  0
 13  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Corocalene	Generator
Α-corocalene	Generator
1,2-dihydro-3,8-Dimethyl-5-(1-methylethyl)naphthalene	HMDB
1,2-dihydro-5-Isopropyl-3,8-dimethylnaphthalene	HMDB

Chemical Formula

C₁₅H₂₀

Average Molecular Weight

200.3193

Monoisotopic Molecular Weight

200.15650064

IUPAC Name

3,8-dimethyl-5-(propan-2-yl)-1,2-dihydronaphthalene

Traditional Name

4-isopropyl-1,6-dimethyl-7,8-dihydronaphthalene

CAS Registry Number

20129-39-9

SMILES

CC(C)C1=C2C=C(C)CCC2=C(C)C=C1

InChI Identifier

InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8-10H,5,7H2,1-4H3

InChI Key

VTUZIFHLLUSULC-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
Naphthalene
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

Cytoplasm (HMDB: HMDB0038204)
Cell membrane (HMDB: HMDB0038204)

Cellular substructure

Extracellular (HMDB: HMDB0038204)
Membrane (HMDB: HMDB0038204)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038204)

Source

Endogenous

Endogenous (HMDB: HMDB0038204)

Plant

Plant (HMDB: HMDB0038204)

Animal

Animal (HMDB: HMDB0038204)

Exogenous

Food

Food (HMDB: HMDB0038204)

Herb and spice

Herb

Common sage (FooDB: FOOD00165)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038204)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038204)

Cellular process

Cell signaling (HMDB: HMDB0038204)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038204)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038204)

Nutrient

Nutrient (HMDB: HMDB0038204)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038204)

Emulsifier (HMDB: HMDB0038204)

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	0.18 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0042 g/L	ALOGPS
logP	5.49	ALOGPS
logP	5.15	ChemAxon
logS	-4.7	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	68.17 m³·mol⁻¹	ChemAxon
Polarizability	25.51 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]+	146.635	31661259
DarkChem	[M-H]-	145.637	31661259
DeepCCS	[M+H]+	156.051	30932474
DeepCCS	[M-H]-	153.693	30932474
DeepCCS	[M-2H]-	187.32	30932474
DeepCCS	[M+Na]+	162.293	30932474
AllCCS	[M+H]+	143.2	32859911
AllCCS	[M+H-H2O]+	139.1	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	152.9	32859911
AllCCS	[M+Na-2H]-	153.2	32859911
AllCCS	[M+HCOO]-	153.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Corocalene	CC(C)C1=C2C=C(C)CCC2=C(C)C=C1	2087.6	Standard polar	33892256
alpha-Corocalene	CC(C)C1=C2C=C(C)CCC2=C(C)C=C1	1598.2	Standard non polar	33892256
alpha-Corocalene	CC(C)C1=C2C=C(C)CCC2=C(C)C=C1	1594.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Corocalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-0900000000-2182a2ed66902c41c844	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Corocalene 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 - alpha-Corocalene 10V, Positive-QTOF	splash10-0udi-0290000000-849c0441328025d21da4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 20V, Positive-QTOF	splash10-0zfr-2940000000-9678e39a6bc2102e7b85	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 40V, Positive-QTOF	splash10-0zmi-3900000000-a32906c75d567b299405	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 10V, Negative-QTOF	splash10-0002-0900000000-6b937620c4b05f0c36c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 20V, Negative-QTOF	splash10-0002-0900000000-0fae25d53e057eab4006	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 40V, Negative-QTOF	splash10-05o1-0900000000-f05957740c4f950a8a54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 10V, Positive-QTOF	splash10-0zfr-0490000000-8b65babfdf97c768e667	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 20V, Positive-QTOF	splash10-0zfr-0980000000-c22accb3ecae8a1db7a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 40V, Positive-QTOF	splash10-0006-9700000000-adbf648af7cdb166e8ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 10V, Negative-QTOF	splash10-0002-0900000000-5c0a6b3540bed84d13e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 20V, Negative-QTOF	splash10-0002-0900000000-5c0a6b3540bed84d13e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Corocalene 40V, Negative-QTOF	splash10-0a4l-0900000000-cb342082a74ff2a3678e	2021-09-22	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

FDB017446

KNApSAcK ID

C00020084

Chemspider ID

4475215

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316074

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1124681

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for alpha-Corocalene (HMDB0038204)

MOL for HMDB0038204 (alpha-Corocalene)

3D MOL for HMDB0038204 (alpha-Corocalene)

3D SDF for HMDB0038204 (alpha-Corocalene)

3D-SDF for HMDB0038204 (alpha-Corocalene)

PDB for HMDB0038204 (alpha-Corocalene)

3D PDB for HMDB0038204 (alpha-Corocalene)

SMILES for HMDB0038204 (alpha-Corocalene)

INCHI for HMDB0038204 (alpha-Corocalene)

Structure for HMDB0038204 (alpha-Corocalene)

3D Structure for HMDB0038204 (alpha-Corocalene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra