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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 23:29:14 UTC

Update Date

2022-03-07 02:55:40 UTC

HMDB ID

HMDB0038207

Secondary Accession Numbers

HMDB38207

Metabolite Identification

Common Name

gamma-Cadinene

Description

gamma-Cadinene, also known as γ-cadinene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on gamma-Cadinene.

Structure

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

HMDB0038207
     RDKit          3D
gamma-Cadinene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.9912    3.4478    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.3122   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.2973   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.2858    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -0.0072    0.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9534   -1.2100    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -1.3771   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.0629    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -0.0941   -0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8714   -1.3400   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -1.4429   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -2.7899   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -0.2614   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.9071   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.0370   -0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0373    3.5118    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    4.4298   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    3.3002   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    2.0644   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.1706   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.8004    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    0.0083    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -2.1020    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -0.4639   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -1.7239   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -2.1608   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.5217    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -2.0299    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -0.3955    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.0620   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -2.2888   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.7852    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -2.8073   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -3.6097   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -0.3903   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.0098    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.8394   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.5891   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    0.8113    1.0729 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


  Mrv1652309272007312D          

 17 18  0  0  0  0            999 V2000
 9998.914110001.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.198710001.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.629510001.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9141 9998.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.771210000.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6275 9998.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627510001.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.914110000.5944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.199610000.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1996 9999.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9141 9998.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.341310000.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.626810000.1819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6268 9999.3568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3413 9998.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0558 9999.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055810000.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  1  1  6  0  0  0
 11  4  2  0  0  0  0
 17  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14  6  1  1  0  0  0
  8 13  1  0  0  0  0
 13  7  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0038207

> <DATABASE_NAME>
hmdb

> <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-/m1/s1

> <INCHI_KEY>
WRHGORWNJGOVQY-RBSFLKMASA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.38047424511312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aS,8aS)-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>
0.0

> <JCHEM_REFRACTIVITY>
67.52590000000001

> <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

$$$$

HMDB0038207
     RDKit          3D
gamma-Cadinene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.9912    3.4478    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.3122   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.2973   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.2858    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -0.0072    0.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9534   -1.2100    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -1.3771   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.0629    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -0.0941   -0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8714   -1.3400   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -1.4429   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -2.7899   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -0.2614   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.9071   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.0370   -0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0373    3.5118    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    4.4298   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    3.3002   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    2.0644   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.1706   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.8004    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    0.0083    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -2.1020    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -0.4639   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -1.7239   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -2.1608   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.5217    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -2.0299    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -0.3955    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.0620   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -2.2888   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.7852    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -2.8073   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -3.6097   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -0.3903   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.0098    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.8394   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.5891   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    0.8113    1.0729 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                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.6408669.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.3048670.101   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.9758670.101   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.6408663.139   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.9738667.785   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0    8665.9718663.916   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8665.9718668.556   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0    8664.6408667.776   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.3068667.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.3068665.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.6408664.696   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8667.3048667.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.9708667.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.9708665.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.3048664.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8668.6378665.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.6378667.006   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4   11                                                            
CONECT    5   17                                                            
CONECT    6   14                                                            
CONECT    7   13                                                            
CONECT    8    9    1   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   14                                                  
CONECT   12   13   17                                                       
CONECT   13   12   14    8    7                                             
CONECT   14   13   15   11    6                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16    5                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0038207
HETATM    1  C1  UNL     1      -0.991   3.448   0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.357   2.312  -0.160  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.071   2.297  -0.544  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.783   1.286   0.328  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.058  -0.007   0.495  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.953  -1.210   0.464  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.721  -1.377  -0.797  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.912  -1.063   1.655  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.105  -0.094  -0.455  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.871  -1.340  -0.376  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.181  -1.443  -0.221  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.855  -2.790  -0.154  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.078  -0.261  -0.102  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.341   0.907  -0.736  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.049   1.037  -0.015  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.037   3.512   0.328  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.496   4.430  -0.056  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.535   3.300  -0.308  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.201   2.064  -1.621  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.801   1.171  -0.097  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.950   1.800   1.321  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.603   0.008   1.531  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.363  -2.102   0.665  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.835  -0.464  -1.396  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.750  -1.724  -0.528  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.312  -2.161  -1.478  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.373  -0.522   2.463  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.252  -2.030   2.024  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.745  -0.396   1.332  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.205   0.062  -1.518  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.329  -2.289  -0.452  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.466  -2.785   0.758  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.557  -2.807  -1.024  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.144  -3.610  -0.228  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.020  -0.390  -0.666  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.251  -0.010   0.961  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.935   1.839  -0.720  1.00  0.00           H  
HETATM   38  H23 UNL     1      -2.111   0.589  -1.790  1.00  0.00           H  
HETATM   39  H24 UNL     1      -1.252   0.811   1.073  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

HMDB0038207
     RDKit          3D
gamma-Cadinene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.9912    3.4478    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.3122   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.2973   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.2858    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -0.0072    0.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9534   -1.2100    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -1.3771   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.0629    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -0.0941   -0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8714   -1.3400   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -1.4429   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -2.7899   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -0.2614   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.9071   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.0370   -0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0373    3.5118    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    4.4298   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    3.3002   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    2.0644   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.1706   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.8004    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    0.0083    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -2.1020    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -0.4639   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -1.7239   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -2.1608   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.5217    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -2.0299    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -0.3955    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.0620   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -2.2888   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.7852    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -2.8073   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -3.6097   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -0.3903   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.0098    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.8394   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.5891   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    0.8113    1.0729 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
g-Cadinene	Generator
Γ-cadinene	Generator
(-)-g-Cadinene	HMDB
(-)-Γ-cadinene	HMDB
gamma-Cadinene, (+)-gamma(1)-isomer	HMDB
gamma-Cadinene, (-)-isomer	HMDB
gamma-Cadinene, (+)-isomer	HMDB
1beta,6alpha,7BetaH-cadina-4,10(15)-diene	HMDB
1Β,6α,7βh-cadina-4,10(15)-diene	HMDB
1beta,6alpha,7ΒH-cadina-4,10(15)-diene	HMDB
(-)-gamma-Cadinene	HMDB
(±)-cadina-4,10(15)-diene	HMDB
(±)-gamma-cadinene	HMDB
(±)-γ-cadinene	HMDB
gamma-Cardinene	HMDB
Γ-cardinene	HMDB
gamma-Cadinene	ChEBI

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.357

Monoisotopic Molecular Weight

204.187800773

IUPAC Name

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

Traditional Name

gamma-cadinene

CAS Registry Number

39029-41-9

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-/m1/s1

InChI Key

WRHGORWNJGOVQY-RBSFLKMASA-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:63203 )

Ontology

Physiological effect

Organoleptic effect

Odor

wood

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Cellular substructure

Extracellular (HMDB: HMDB0038207)
Membrane (HMDB: HMDB0038207)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Tropical fruit

Tamarind (FooDB: FOOD00180)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	271.00 to 276.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.054 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.352 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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	26.38 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	186.356	30932474
DeepCCS	[M+Na]+	161.375	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	143.6	32859911
AllCCS	[M+NH4]+	151.3	32859911
AllCCS	[M+Na]+	152.4	32859911
AllCCS	[M-H]-	156.4	32859911
AllCCS	[M+Na-2H]-	157.0	32859911
AllCCS	[M+HCOO]-	157.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Cadinene	[H][C@]12CCC(C)=C[C@]1([H])[C@H](CCC2=C)C(C)C	1702.4	Standard polar	33892256
gamma-Cadinene	[H][C@]12CCC(C)=C[C@]1([H])[C@H](CCC2=C)C(C)C	1486.5	Standard non polar	33892256
gamma-Cadinene	[H][C@]12CCC(C)=C[C@]1([H])[C@H](CCC2=C)C(C)C	1490.3	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 - gamma-Cadinene GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p5-2900000000-9b4c6cbe257f47e9d9fe	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Cadinene 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 - gamma-Cadinene 10V, Positive-QTOF	splash10-0a4i-0490000000-2e5ae79ecdfa1abff465	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 20V, Positive-QTOF	splash10-0bta-3920000000-9e57207f76fd77fb69fe	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 40V, Positive-QTOF	splash10-0gvt-6900000000-1be8491b4d6a6699abcb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 10V, Negative-QTOF	splash10-0udi-0090000000-dc85480898a0884141d6	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 20V, Negative-QTOF	splash10-0udi-0190000000-93c533f1913690fe3979	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 40V, Negative-QTOF	splash10-000i-1910000000-cb52feba74ceaddb9360	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 40V, Negative-QTOF	splash10-0udi-0590000000-152857a7341cf903230d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 10V, Positive-QTOF	splash10-0a4i-1390000000-dec08090d83090223c29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 20V, Positive-QTOF	splash10-0a4i-4930000000-d018d03e18bf9231bbfa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Cadinene 40V, Positive-QTOF	splash10-0006-9500000000-89d5115efd887002de1b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Cadinenes

METLIN ID

Not Available

PubChem Compound

92313

PDB ID

Not Available

ChEBI ID

63203

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1595501

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 gamma-Cadinene (HMDB0038207)

MOL for HMDB0038207 (gamma-Cadinene)

3D MOL for HMDB0038207 (gamma-Cadinene)

3D SDF for HMDB0038207 (gamma-Cadinene)

3D-SDF for HMDB0038207 (gamma-Cadinene)

PDB for HMDB0038207 (gamma-Cadinene)

3D PDB for HMDB0038207 (gamma-Cadinene)

SMILES for HMDB0038207 (gamma-Cadinene)

INCHI for HMDB0038207 (gamma-Cadinene)

Structure for HMDB0038207 (gamma-Cadinene)

3D Structure for HMDB0038207 (gamma-Cadinene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra