MiMeDB: Showing metabocard for Î³-Cadinene (MMDBc0019768)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:48:04 UTC

Update Date

2022-08-31 06:45:51 UTC

Metabolite ID

MMDBc0019768

Metabolite Identification

Common Name

Î³-Cadinene

Description

(+)-gamma-cadinene, also known as epi-muurolene or D-g-cadinene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (+)-gamma-cadinene.

Structure

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

HMDB0302757
     RDKit          3D
Epimuurolene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.6028   -3.3099    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.3452    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -2.5866   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -1.7364    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -0.3371    0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2604    0.6323    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    2.0329    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    0.1777    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -0.0422   -0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5476    1.2964   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.7390   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    3.1544   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    0.7782    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -0.5385   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.9336    0.2162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3434   -4.3721    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -3.0860    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -2.5694   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -3.6574   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -1.5706   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -2.2444    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -0.4368    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    0.6617   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    2.1150    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    2.7500   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.3570    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.6143    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -0.0920    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.0551    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -0.4385   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    2.0996   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    3.5593    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    3.7995   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    3.2310   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    1.1033   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.5787    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.2566   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -1.2820   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -0.6715    1.3072 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  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  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  1
  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
  9 30  1  6
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  1
M  END


  Mrv0541 02241219172D          

 17 18  0  0  0  0            999 V2000
   -0.3575    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3575    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0725    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0725   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
  6 16  1  6  0  0  0
  5 17  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019768

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CCC2=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1

> <INCHI_KEY>
WRHGORWNJGOVQY-KKUMJFAQSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.261107333935485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aR,8aR)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.506281368000001

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.5259

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-gamma-cadinene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302757
     RDKit          3D
Epimuurolene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.6028   -3.3099    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.3452    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -2.5866   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -1.7364    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -0.3371    0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2604    0.6323    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    2.0329    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    0.1777    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -0.0422   -0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5476    1.2964   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.7390   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    3.1544   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    0.7782    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -0.5385   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.9336    0.2162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3434   -4.3721    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -3.0860    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -2.5694   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -3.6574   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -1.5706   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -2.2444    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -0.4368    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    0.6617   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    2.1150    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    2.7500   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.3570    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.6143    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -0.0920    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.0551    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -0.4385   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    2.0996   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    3.5593    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    3.7995   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    3.2310   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    1.1033   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.5787    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.2566   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -1.2820   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -0.6715    1.3072 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  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  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  1
  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
  9 30  1  6
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  1
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      -0.667   1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.999   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.999  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.002   1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.334   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.002  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.002  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.002   3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.334  -3.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.334  -1.155   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       0.667   2.695   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.667  -1.925   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   17                                             
CONECT    6    1    5    7   16                                             
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11                                                            
CONECT   13    7                                                            
CONECT   14   11                                                            
CONECT   15    3                                                            
CONECT   16    6                                                            
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0302757
HETATM    1  C1  UNL     1      -1.603  -3.310   0.335  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.778  -2.345   0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.590  -2.587  -0.528  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.658  -1.736   0.056  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.138  -0.337   0.448  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.260   0.632   0.372  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.902   2.033   0.791  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.472   0.178   1.171  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.065  -0.042  -0.392  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.548   1.296  -0.496  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.782   1.739  -0.202  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.186   3.154  -0.340  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.847   0.778   0.263  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.457  -0.538  -0.449  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.176  -0.934   0.216  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.343  -4.372   0.208  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.577  -3.086   0.731  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.529  -2.569  -1.628  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.833  -3.657  -0.263  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.445  -1.571  -0.706  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.139  -2.244   0.915  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.811  -0.437   1.501  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.618   0.662  -0.712  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.930   2.115   1.274  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.127   2.750  -0.015  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.628   2.357   1.625  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.044  -0.614   0.627  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.219  -0.092   2.201  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.151   1.055   1.223  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.146  -0.439  -1.436  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.100   2.100  -0.883  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.608   3.559   0.626  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.395   3.799  -0.736  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.048   3.231  -1.062  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.854   1.103  -0.023  1.00  0.00           H  
HETATM   36  H21 UNL     1      -2.738   0.579   1.348  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.292  -0.257  -1.520  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.269  -1.282  -0.340  1.00  0.00           H  
HETATM   39  H24 UNL     1      -1.176  -0.672   1.307  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   15   30
CONECT   10   11   11   31
CONECT   11   12   13
CONECT   12   32   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   39
END

HMDB0302757
     RDKit          3D
Epimuurolene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.6028   -3.3099    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.3452    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -2.5866   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -1.7364    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -0.3371    0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2604    0.6323    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    2.0329    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    0.1777    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -0.0422   -0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5476    1.2964   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.7390   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    3.1544   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    0.7782    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -0.5385   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.9336    0.2162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3434   -4.3721    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -3.0860    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -2.5694   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -3.6574   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -1.5706   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -2.2444    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -0.4368    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    0.6617   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    2.1150    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    2.7500   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.3570    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.6143    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -0.0920    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.0551    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -0.4385   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    2.0996   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    3.5593    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    3.7995   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    3.2310   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    1.1033   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.5787    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.2566   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -1.2820   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -0.6715    1.3072 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  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  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  1
  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
  9 30  1  6
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  1
M  END

Synonyms

Value	Source
D-gamma-Cadinene	ChEBI
Epi-muurolene	ChEBI
D-g-Cadinene	Generator
D-Γ-cadinene	Generator
(+)-g-Cadinene	Generator
(+)-Γ-cadinene	Generator
gamma-Cadinene	MeSH
gamma-Cadinene, (+)-isomer	MeSH
gamma-Cadinene, (-)-isomer	MeSH
gamma-Cadinene, (+)-gamma(1)-isomer	MeSH
g-Cadinene	Generator, HMDB
γ-cadinene	Generator, HMDB
1,2,3,4,4a,5,6,8a-octahydro-7-Methyl-4-methylene-1-(1-methylethyl)-(1S,4ar,8ar)-naphthalene	HMDB

Molecular Formula

C₁₅H₂₄

Average Mass

204.3511

Monoisotopic Mass

204.187800768

IUPAC Name

(1S,4aR,8aR)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Traditional Name

(+)-gamma-cadinene

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CCC2=C)C(C)C

InChI Identifier

InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1

InChI Key

WRHGORWNJGOVQY-KKUMJFAQSA-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
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cadinene (CHEBI:63205 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0059 g/L	ALOGPS
logP	4.48	ALOGPS
logP	4.51	ChemAxon
logS	-4.5	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	67.53 m³·mol⁻¹	ChemAxon
Polarizability	26.26 Å³	ChemAxon
Number of Rings	2	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03dl-7900000000-5735da8a4436cae8d6c5	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03dl-7900000000-5735da8a4436cae8d6c5	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p5-2900000000-a648cf16712606029ec4	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0490000000-2e5ae79ecdfa1abff465	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bta-3920000000-9e57207f76fd77fb69fe	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gvt-6900000000-1be8491b4d6a6699abcb	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-dc85480898a0884141d6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0190000000-93c533f1913690fe3979	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1910000000-cb52feba74ceaddb9360	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1390000000-dec08090d83090223c29	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4930000000-d018d03e18bf9231bbfa	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9500000000-89d5115efd887002de1b	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-0590000000-152857a7341cf903230d	2021-10-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

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	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Essential oil	Mentha spicata	FooDB	31437929

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0302757

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006096

KNApSAcK ID

Not Available

Chemspider ID

4937651

KEGG Compound ID

C20173

BioCyc ID

CPD-8787

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6432404

PDB ID

Not Available

ChEBI ID

63205

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Î³-Cadinene (MMDBc0019768)

MOL for #<Metabolite:0x00007fecd14c0f98>

3D MOL for #<Metabolite:0x00007fecd14c0f98>

3D SDF for #<Metabolite:0x00007fecd14c0f98>

3D-SDF for #<Metabolite:0x00007fecd14c0f98>

PDB for #<Metabolite:0x00007fecd14c0f98>

3D PDB for #<Metabolite:0x00007fecd14c0f98>

SMILES for #<Metabolite:0x00007fecd14c0f98>

INCHI for #<Metabolite:0x00007fecd14c0f98>

Structure for #<Metabolite:0x00007fecd14c0f98>

3D Structure for #<Metabolite:0x00007fecd14c0f98>