MiMeDB: Showing metabocard for delta-Cadinene (MMDBc0047773)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:41:59 UTC

Update Date

2022-09-01 01:48:06 UTC

Metabolite ID

MMDBc0047773

Metabolite Identification

Common Name

delta-Cadinene

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>
MMDBc0047773

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₅H₂₄

Average Mass

204.357

Monoisotopic Mass

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

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Saliva

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	Ascomycota	1	Human feces	Unknown
Eukaryota/Fungi	Basidiomycota	2

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258

External Links

HMDB ID

HMDB0035084

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

CMMC Knowledgebase

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 delta-Cadinene (MMDBc0047773)

MOL for #<Metabolite:0x00007f121003aa60>

3D MOL for #<Metabolite:0x00007f121003aa60>

3D SDF for #<Metabolite:0x00007f121003aa60>

3D-SDF for #<Metabolite:0x00007f121003aa60>

PDB for #<Metabolite:0x00007f121003aa60>

3D PDB for #<Metabolite:0x00007f121003aa60>

SMILES for #<Metabolite:0x00007f121003aa60>

INCHI for #<Metabolite:0x00007f121003aa60>

Structure for #<Metabolite:0x00007f121003aa60>

3D Structure for #<Metabolite:0x00007f121003aa60>