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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 20:01:41 UTC

Update Date

2022-03-07 02:54:21 UTC

HMDB ID

HMDB0035084

Secondary Accession Numbers

HMDB35084

Metabolite Identification

Common Name

(+)-1(10),4-Cadinadiene

Description

(+)-1(10),4-Cadinadiene, also known as (1S,8ar)-delta-cadinene or delta-amorphene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, (+)-1(10),4-cadinadiene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (+)-1(10),4-Cadinadiene.

Structure

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

HMDB0035084
     RDKit          3D
(+)-1(10),4-Cadinadiene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.1398   -3.2917   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -1.9621    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -1.5235   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.1960    0.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1442    0.7284    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.8744   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    2.7463   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.3839   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    1.7533   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.2521   -0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5173   -0.1574    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.6552    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.2922   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.2898    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -1.1140    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -4.0852    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -3.4363    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -3.3403   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -2.1106   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -0.2751    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    3.7953   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    2.5357    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    2.5609   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.2781   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.4959   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.9553   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    2.1763    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -0.1841   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    0.3379    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.8623    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -2.0316    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -2.1345   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -0.3599   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.2313   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.3408   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    0.9576    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    0.3247    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -1.1006    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -1.4897    1.3849 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 15  2  1  0
 10  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  1
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  6
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv1652309272007412D          

 16 17  0  0  0  0            999 V2000
 9998.934110001.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.218710001.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.649410001.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9341 9998.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.791210000.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.647410001.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.934110000.6192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.219610000.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2196 9999.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9341 9998.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.361110000.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.646610000.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6466 9999.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3611 9998.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0756 9999.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.075610000.2067    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
  7  1  1  1  0  0  0
 10  4  1  0  0  0  0
 16  5  1  0  0  0  0
 10 13  2  0  0  0  0
  7 12  1  0  0  0  0
 12  6  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0035084

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(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,5-8H2,1-4H3/t13-,15-/m0/s1

> <INCHI_KEY>
FUCYIEXQVQJBKY-ZFWWWQNUSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.338881669751167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.404689873

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.3318

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-cadinene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035084
     RDKit          3D
(+)-1(10),4-Cadinadiene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.1398   -3.2917   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -1.9621    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -1.5235   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.1960    0.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1442    0.7284    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.8744   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    2.7463   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.3839   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    1.7533   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.2521   -0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5173   -0.1574    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.6552    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.2922   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.2898    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -1.1140    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -4.0852    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -3.4363    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -3.3403   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -2.1106   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -0.2751    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    3.7953   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    2.5357    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    2.5609   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.2781   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.4959   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.9553   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    2.1763    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -0.1841   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    0.3379    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.8623    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -2.0316    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -2.1345   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -0.3599   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.2313   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.3408   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    0.9576    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    0.3247    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -1.1006    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -1.4897    1.3849 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 15  2  1  0
 10  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  1
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  6
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
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    8664.6778669.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.3428670.148   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.0128670.148   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.6778663.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8670.0108667.831   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0    8666.0088668.602   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8664.6778667.823   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8663.3438667.053   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.3438665.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8664.6778664.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.3418667.823   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.0078667.053   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.0078665.512   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.3418664.743   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.6748665.512   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8668.6748667.053   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4   10                                                            
CONECT    5   16                                                            
CONECT    6   12                                                            
CONECT    7    8    1   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   13                                                  
CONECT   11   12   16                                                       
CONECT   12   11   13    7    6                                             
CONECT   13   12   14   10                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15    5                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0035084
HETATM    1  C1  UNL     1      -2.140  -3.292  -0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.641  -1.962   0.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.468  -1.524  -0.067  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.003  -0.196   0.403  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.144   0.728   0.206  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.105   1.874  -0.431  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.315   2.746  -0.581  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.137   2.384  -1.059  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.323   1.753  -0.449  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.236   0.252  -0.316  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.517  -0.157   0.382  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.632  -1.655   0.518  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.651   0.292  -0.526  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.459   0.290   0.785  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.419  -1.114   1.319  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.452  -4.085   0.328  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.164  -3.436   0.309  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.166  -3.340  -1.195  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.122  -2.111  -0.745  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.186  -0.275   1.495  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.001   3.795  -0.504  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.034   2.536   0.234  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.738   2.561  -1.574  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.124   2.278  -2.164  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.223   3.496  -0.876  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.207   1.955  -1.108  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.536   2.176   0.532  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.241  -0.184  -1.335  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.580   0.338   1.370  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.651  -1.862   0.912  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.921  -2.032   1.279  1.00  0.00           H  
HETATM   32  H17 UNL     1       2.551  -2.134  -0.457  1.00  0.00           H  
HETATM   33  H18 UNL     1       4.542  -0.360  -0.429  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.319   0.231  -1.595  1.00  0.00           H  
HETATM   35  H20 UNL     1       3.956   1.341  -0.256  1.00  0.00           H  
HETATM   36  H21 UNL     1      -2.776   0.958   1.609  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.269   0.325   0.007  1.00  0.00           H  
HETATM   38  H23 UNL     1      -1.907  -1.101   2.297  1.00  0.00           H  
HETATM   39  H24 UNL     1      -3.459  -1.490   1.385  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5   10   20
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    7   21   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28
CONECT   11   12   13   29
CONECT   12   30   31   32
CONECT   13   33   34   35
CONECT   14   15   36   37
CONECT   15   38   39
END

HMDB0035084
     RDKit          3D
(+)-1(10),4-Cadinadiene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.1398   -3.2917   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -1.9621    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -1.5235   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.1960    0.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1442    0.7284    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.8744   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    2.7463   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.3839   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    1.7533   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.2521   -0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5173   -0.1574    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.6552    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.2922   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.2898    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -1.1140    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -4.0852    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -3.4363    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -3.3403   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -2.1106   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -0.2751    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    3.7953   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    2.5357    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    2.5609   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.2781   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.4959   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.9553   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    2.1763    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -0.1841   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    0.3379    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.8623    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -2.0316    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -2.1345   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -0.3599   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.2313   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.3408   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    0.9576    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    0.3247    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -1.1006    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -1.4897    1.3849 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 15  2  1  0
 10  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  1
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  6
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,8AR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene	ChEBI
(1S,8AR)-delta-cadinene	ChEBI
delta-Amorphene	ChEBI
delta-Cadinene	ChEBI
(+)-delta-Cadinene	Kegg
(1S,8AR)-δ-cadinene	Generator
Δ-amorphene	Generator
Δ-cadinene	Generator
(+)-Δ-cadinene	Generator
(+)-1S,8AR-cadina-1(10),4-diene	HMDB
(+)-D-Cadinene	HMDB
1,2,3,5,6,8a-hexahydro-4,7-Dimethyl-1-(1-methylethyl)-(1S,8ar)-naphthalene	HMDB
D-Cadinene	HMDB
Cadina-1(10),4-diene	PhytoBank
(±)-delta-Cadinene	PhytoBank
(±)-δ-Cadinene	PhytoBank
Dysoxylonene	PhytoBank
Dysoxylonen	PhytoBank
delta-Cardinene	PhytoBank
δ-Cardinene	PhytoBank

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.357

Monoisotopic Molecular Weight

204.187800773

IUPAC Name

(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene

Traditional Name

delta-cadinene

CAS Registry Number

483-76-1

SMILES

[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(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,5-8H2,1-4H3/t13-,15-/m0/s1

InChI Key

FUCYIEXQVQJBKY-ZFWWWQNUSA-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:15385 )
Cadinane sesquiterpenoids (C06394 )
Cadinanes (C06394 )
Cadinane sesquiterpenoids (LMPR0103330001 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	120.00 to 121.00 °C. @ 9.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.049 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.271 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	4.92	ALOGPS
logP	4.4	ChemAxon
logS	-3.7	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	68.33 m³·mol⁻¹	ChemAxon
Polarizability	26.34 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
DarkChem	[M+H]+	150.164	31661259
DarkChem	[M-H]-	146.917	31661259
DeepCCS	[M-2H]-	192.14	30932474
DeepCCS	[M+Na]+	166.994	30932474
AllCCS	[M+H]+	147.4	32859911
AllCCS	[M+H-H2O]+	143.4	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.2	32859911
AllCCS	[M-H]-	156.9	32859911
AllCCS	[M+Na-2H]-	157.6	32859911
AllCCS	[M+HCOO]-	158.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-1(10),4-Cadinadiene	[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C	1711.5	Standard polar	33892256
(+)-1(10),4-Cadinadiene	[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C	1499.7	Standard non polar	33892256
(+)-1(10),4-Cadinadiene	[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C	1530.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (+)-1(10),4-Cadinadiene EI-B (Non-derivatized)	splash10-03e9-4910000000-d866d006ef5edc06b50d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (+)-1(10),4-Cadinadiene EI-B (Non-derivatized)	splash10-03e9-4910000000-d866d006ef5edc06b50d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-1(10),4-Cadinadiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p2-2900000000-7e0e6d0a32506b6eb933	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-1(10),4-Cadinadiene 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 - (+)-1(10),4-Cadinadiene 10V, Positive-QTOF	splash10-0a4i-0490000000-85ec97b8032d4370cfe0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 20V, Positive-QTOF	splash10-0bta-2920000000-51a0b00ff6967440ef07	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 40V, Positive-QTOF	splash10-02bk-5900000000-d0bfeebca8e74869b58e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 10V, Negative-QTOF	splash10-0udi-0090000000-fe8dc7c5f863461e974f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 20V, Negative-QTOF	splash10-0udi-0190000000-55a43b599b1e9bc5b16a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 40V, Negative-QTOF	splash10-0h2s-0910000000-6ad78804a6c28a720abf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 10V, Positive-QTOF	splash10-0a4i-0490000000-5d5cdcbbeb2b24c28701	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 20V, Positive-QTOF	splash10-0c01-3930000000-6aa320f1e378f197caf2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 40V, Positive-QTOF	splash10-0006-9300000000-011ac33d2677c648ab89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-1(10),4-Cadinadiene 40V, Negative-QTOF	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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

Not Available

METLIN ID

Not Available

PubChem Compound

441005

PDB ID

Not Available

ChEBI ID

15385

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1054621

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 (+)-1(10),4-Cadinadiene (HMDB0035084)

MOL for HMDB0035084 ((+)-1(10),4-Cadinadiene)

3D MOL for HMDB0035084 ((+)-1(10),4-Cadinadiene)

3D SDF for HMDB0035084 ((+)-1(10),4-Cadinadiene)

3D-SDF for HMDB0035084 ((+)-1(10),4-Cadinadiene)

PDB for HMDB0035084 ((+)-1(10),4-Cadinadiene)

3D PDB for HMDB0035084 ((+)-1(10),4-Cadinadiene)

SMILES for HMDB0035084 ((+)-1(10),4-Cadinadiene)

INCHI for HMDB0035084 ((+)-1(10),4-Cadinadiene)

Structure for HMDB0035084 ((+)-1(10),4-Cadinadiene)

3D Structure for HMDB0035084 ((+)-1(10),4-Cadinadiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra