MiMeDB: Showing metabocard for beta-copaene (MMDBc0054359)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:08:33 UTC

Update Date

2022-09-01 02:28:39 UTC

Metabolite ID

MMDBc0054359

Metabolite Identification

Common Name

beta-copaene

Description

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

Structure

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

HMDB0302503
     RDKit          3D
beta-Copaene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.6214   -1.9824    2.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.5959    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -2.4977    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.6950    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -0.2810    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.2824   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    0.9927   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.2578   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    2.3295   -2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -0.0139   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.1853   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    2.0286    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    0.5582    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.4892    2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -0.2274    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -1.3310    3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -2.9646    3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -3.0785    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -3.2325    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -2.2325   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -1.6230    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    0.1855   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -1.1753   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.8366   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.6397   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.5587   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    3.2684   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.9767   -3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.2249   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.7648   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.4738   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    3.1395   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    2.2481   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.6265    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.4333    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -0.5297    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.8991    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    1.0849    3.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.3003    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  7 11  1  0
 11 32  1  0
 11 33  1  0
  3  2  1  0
  3  4  1  0
  3 18  1  0
  3 19  1  0
  2 15  1  0
  2  1  2  3
 13 15  1  0
 15  6  1  0
 15 39  1  0
 13 12  1  0
  5 13  1  0
 13 14  1  0
 12 34  1  0
 12 35  1  0
  5  6  1  0
  6  7  1  0
  6 23  1  0
  4  5  1  0
  5 22  1  0
  4 20  1  0
  4 21  1  0
  7 24  1  0
  7  8  1  0
  1 16  1  0
  1 17  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
  8 25  1  0
  8  9  1  0
  8 10  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
M  END


  Mrv0541 02241212592D          

 17 19  0  0  0  0            999 V2000
   -3.4179    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7034    1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9889    2.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9889    0.5598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2745    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    2.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  4  7  1  0  0  0  0
  6 16  1  1  0  0  0
  5 17  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054359

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12C3C(=C)CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1

> <INCHI_KEY>
UPVZPMJSRSWJHQ-XIQJJJERSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.81289849349238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S,7S,8S)-1-methyl-3-methylidene-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]decane

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.1460638329999995

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
64.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7S,8S)-8-isopropyl-1-methyl-3-methylidenetricyclo[4.4.0.0²,⁷]decane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302503
     RDKit          3D
beta-Copaene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.6214   -1.9824    2.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.5959    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -2.4977    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.6950    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -0.2810    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.2824   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    0.9927   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.2578   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    2.3295   -2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -0.0139   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.1853   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    2.0286    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    0.5582    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.4892    2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -0.2274    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -1.3310    3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -2.9646    3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -3.0785    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -3.2325    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -2.2325   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -1.6230    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    0.1855   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -1.1753   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.8366   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.6397   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.5587   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    3.2684   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.9767   -3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.2249   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.7648   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.4738   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    3.1395   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    2.2481   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.6265    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.4333    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -0.5297    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.8991    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    1.0849    3.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.3003    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  7 11  1  0
 11 32  1  0
 11 33  1  0
  3  2  1  0
  3  4  1  0
  3 18  1  0
  3 19  1  0
  2 15  1  0
  2  1  2  3
 13 15  1  0
 15  6  1  0
 15 39  1  0
 13 12  1  0
  5 13  1  0
 13 14  1  0
 12 34  1  0
 12 35  1  0
  5  6  1  0
  6  7  1  0
  6 23  1  0
  4  5  1  0
  5 22  1  0
  4 20  1  0
  4 21  1  0
  7 24  1  0
  7  8  1  0
  1 16  1  0
  1 17  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
  8 25  1  0
  8  9  1  0
  8 10  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.380   4.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.714   3.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.714   1.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.380   1.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.046   1.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.046   3.355   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.713   4.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.713   1.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.379   1.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.379   3.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.047   1.045   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.713   5.665   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.713  -0.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.046  -1.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.379  -1.265   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -5.046   4.895   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      -5.046   0.275   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6    8   17                                             
CONECT    6    1    7    5   16                                             
CONECT    7    6   10   12    4                                             
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9                                                       
CONECT   11    3                                                            
CONECT   12    7                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    6                                                            
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0302503
HETATM    1  C1  UNL     1      -0.621  -1.982   2.691  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.191  -1.596   1.703  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.260  -2.498   1.103  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.443  -1.695   0.500  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.009  -0.281   0.079  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.532  -0.282  -0.437  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.160   0.993  -1.220  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.370   1.258  -1.296  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.697   2.329  -2.350  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.181  -0.014  -1.597  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.963   2.185  -0.635  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.250   2.029   0.873  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.476   0.558   1.292  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.167   0.489   2.649  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.128  -0.227   1.077  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.404  -1.331   3.073  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.539  -2.965   3.151  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.791  -3.079   0.297  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.608  -3.232   1.837  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.842  -2.232  -0.370  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.268  -1.623   1.220  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.775   0.185  -0.553  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.217  -1.175  -0.986  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.498   0.837  -2.257  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.699   1.640  -0.317  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.769   2.559  -2.353  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.161   3.268  -2.176  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.431   1.977  -3.355  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.246   0.225  -1.703  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.088  -0.765  -0.806  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.852  -0.474  -2.539  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.460   3.139  -0.824  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.921   2.248  -1.163  1.00  0.00           H  
HETATM   34  H19 UNL     1       2.135   2.627   1.132  1.00  0.00           H  
HETATM   35  H20 UNL     1       0.424   2.433   1.474  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.232  -0.530   3.040  1.00  0.00           H  
HETATM   37  H22 UNL     1       3.184   0.899   2.588  1.00  0.00           H  
HETATM   38  H23 UNL     1       1.617   1.085   3.388  1.00  0.00           H  
HETATM   39  H24 UNL     1      -0.792   0.300   1.357  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   13   22
CONECT    6    7   15   23
CONECT    7    8   11   24
CONECT    8    9   10   25
CONECT    9   26   27   28
CONECT   10   29   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   15
CONECT   14   36   37   38
CONECT   15   39
END

HMDB0302503
     RDKit          3D
beta-Copaene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.6214   -1.9824    2.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.5959    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -2.4977    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.6950    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -0.2810    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.2824   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    0.9927   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.2578   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    2.3295   -2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -0.0139   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.1853   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    2.0286    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    0.5582    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.4892    2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -0.2274    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -1.3310    3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -2.9646    3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -3.0785    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -3.2325    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -2.2325   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -1.6230    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    0.1855   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -1.1753   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.8366   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.6397   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.5587   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    3.2684   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.9767   -3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.2249   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.7648   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.4738   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    3.1395   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    2.2481   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.6265    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.4333    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -0.5297    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.8991    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    1.0849    3.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.3003    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  7 11  1  0
 11 32  1  0
 11 33  1  0
  3  2  1  0
  3  4  1  0
  3 18  1  0
  3 19  1  0
  2 15  1  0
  2  1  2  3
 13 15  1  0
 15  6  1  0
 15 39  1  0
 13 12  1  0
  5 13  1  0
 13 14  1  0
 12 34  1  0
 12 35  1  0
  5  6  1  0
  6  7  1  0
  6 23  1  0
  4  5  1  0
  5 22  1  0
  4 20  1  0
  4 21  1  0
  7 24  1  0
  7  8  1  0
  1 16  1  0
  1 17  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
  8 25  1  0
  8  9  1  0
  8 10  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
M  END

Synonyms

Value	Source
(1S,6S,7S,8S)-8-Isopropyl-1-methyl-3-methylenetricyclo[4.4.0.0(2,7)]decane	ChEBI
b-Copaene	Generator
Β-copaene	Generator

Molecular Formula

C₁₅H₂₄

Average Mass

204.3511

Monoisotopic Mass

204.187800768

IUPAC Name

(1S,6S,7S,8S)-1-methyl-3-methylidene-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]decane

Traditional Name

(1S,6S,7S,8S)-8-isopropyl-1-methyl-3-methylidenetricyclo[4.4.0.0²,⁷]decane

CAS Registry Number

Not Available

SMILES

[H][C@@]12C3C(=C)CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C

InChI Identifier

InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1

InChI Key

UPVZPMJSRSWJHQ-XIQJJJERSA-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

Copaane sesquiterpenoid
Sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

bridged compound (CHEBI:64799 )
sesquiterpene (CHEBI:64799 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	3.38	ALOGPS
logP	4.15	ChemAxon
logS	-5	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	64.7 m³·mol⁻¹	ChemAxon
Polarizability	35.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-01b4af33594d5cbe98b6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0390000000-723defbf114ae4be118f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0910000000-2fc98d508b33a5b9021c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-3715189f07c6e7138860	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-ca82125caa6c41d82634	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-0930000000-68df1edac2591d7ef6af	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-c084f3d998cc56a199d6	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1890000000-8de8695cbb29a0a8524d	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9810000000-a0a81c89ca714f30349f	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0490000000-4feb732a6a73ec7fa94d	2021-10-21	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Basidiomycota	3

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004831

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C20274

BioCyc ID

CPD-8740

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57339298

PDB ID

Not Available

ChEBI ID

64799

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for beta-copaene (MMDBc0054359)

MOL for #<Metabolite:0x0000556b6ad33170>

3D MOL for #<Metabolite:0x0000556b6ad33170>

3D SDF for #<Metabolite:0x0000556b6ad33170>

3D-SDF for #<Metabolite:0x0000556b6ad33170>

PDB for #<Metabolite:0x0000556b6ad33170>

3D PDB for #<Metabolite:0x0000556b6ad33170>

SMILES for #<Metabolite:0x0000556b6ad33170>

INCHI for #<Metabolite:0x0000556b6ad33170>

Structure for #<Metabolite:0x0000556b6ad33170>

3D Structure for #<Metabolite:0x0000556b6ad33170>