MiMeDB: Showing metabocard for beta-Vetivenene (MMDBc0047769)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:41:47 UTC

Update Date

2024-04-30 20:29:51 UTC

Metabolite ID

MMDBc0047769

Metabolite Identification

Common Name

beta-Vetivenene

Description

beta-Vetivenene, also known as β-vetivenene, belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. beta-Vetivenene is possibly neutral.

Structure

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

HMDB0059857
     RDKit          3D
beta-Vetivenene
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.0183   -0.2414   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    0.3694   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6195   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -0.1796   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -1.4466    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -2.1223    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -1.4796    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -2.2088    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -1.5811    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -0.1082    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.4643   -0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0830    1.9497   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    0.0105    0.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8167    0.5472    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.4540   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.2898    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    0.3207   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.2836   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    2.5124   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    1.8376   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.5851   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -2.1617    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -1.2615    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -3.1941    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -3.3120    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -2.1912   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    0.1615   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    0.3064    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    0.0291   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    2.3037   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.2842   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    2.4804    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -0.2080    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.8790    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    1.4230    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.5634   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    0.1682   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15  4  1  0
 13  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
M  END


  Mrv0541 03071314332D          

 16 17  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  6  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  6  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047769

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C)CC=CC2=CCC(C[C@@]12C)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12H,6,8,10H2,1-4H3/t12-,15+/m1/s1

> <INCHI_KEY>
QSUQBXKPPUWLTH-DOMZBBRYSA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.3352

> <EXACT_MASS>
202.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.441172888223566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R,8aS)-8,8a-dimethyl-2-(propan-2-ylidene)-1,2,3,7,8,8a-hexahydronaphthalene

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
4.055796239999999

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
69.3749

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8aS)-1,8a-dimethyl-7-(propan-2-ylidene)-1,2,6,8-tetrahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059857
     RDKit          3D
beta-Vetivenene
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.0183   -0.2414   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    0.3694   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6195   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -0.1796   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -1.4466    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -2.1223    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -1.4796    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -2.2088    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -1.5811    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -0.1082    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.4643   -0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0830    1.9497   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    0.0105    0.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8167    0.5472    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.4540   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.2898    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    0.3207   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.2836   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    2.5124   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    1.8376   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.5851   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -2.1617    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -1.2615    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -3.1941    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -3.3120    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -2.1912   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    0.1615   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    0.3064    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    0.0291   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    2.3037   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.2842   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    2.4804    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -0.2080    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.8790    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    1.4230    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.5634   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    0.1682   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15  4  1  0
 13  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
M  END

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   15                                                            
CONECT    5    6    7                                                       
CONECT    6    5   12                                                       
CONECT    7    5   14                                                       
CONECT    8    9   13                                                       
CONECT    9    8   14                                                       
CONECT   10   13   15                                                       
CONECT   11    1    2   13                                                  
CONECT   12    3    6   15   16                                             
CONECT   13    8   10   11                                                  
CONECT   14    7    9   15                                                  
CONECT   15    4   10   12   14                                             
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0059857
HETATM    1  C1  UNL     1       4.018  -0.241  -0.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.733   0.369  -0.432  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.780   1.619  -1.230  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.607  -0.180  -0.113  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.610  -1.447   0.697  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.273  -2.122   0.540  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.836  -1.480   0.347  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.106  -2.209   0.201  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.243  -1.581   0.076  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.312  -0.108   0.075  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.071   0.464  -0.512  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.083   1.950  -0.657  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.828   0.011   0.276  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.817   0.547   1.673  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.348   0.454  -0.555  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.081  -0.290   1.111  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.900   0.321  -0.417  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.136  -1.284  -0.358  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.471   2.512  -0.640  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.798   1.838  -1.609  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.104   1.585  -2.109  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.362  -2.162   0.306  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.852  -1.261   1.757  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.265  -3.194   0.597  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.112  -3.312   0.196  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.169  -2.191  -0.032  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.152   0.161  -0.631  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.549   0.306   1.078  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.946   0.029  -1.533  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.500   2.304  -1.558  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.122   2.284  -0.845  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.629   2.480   0.205  1.00  0.00           H  
HETATM   33  H18 UNL     1      -0.469  -0.208   2.430  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.821   0.879   2.030  1.00  0.00           H  
HETATM   35  H20 UNL     1      -0.118   1.423   1.796  1.00  0.00           H  
HETATM   36  H21 UNL     1       0.418   1.563  -0.548  1.00  0.00           H  
HETATM   37  H22 UNL     1       0.128   0.168  -1.607  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    4
CONECT    3   19   20   21
CONECT    4    5   15
CONECT    5    6   22   23
CONECT    6    7    7   24
CONECT    7    8   13
CONECT    8    9    9   25
CONECT    9   10   26
CONECT   10   11   27   28
CONECT   11   12   13   29
CONECT   12   30   31   32
CONECT   13   14   15
CONECT   14   33   34   35
CONECT   15   36   37
END

HMDB0059857
     RDKit          3D
beta-Vetivenene
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.0183   -0.2414   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    0.3694   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6195   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -0.1796   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -1.4466    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -2.1223    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -1.4796    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -2.2088    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -1.5811    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -0.1082    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.4643   -0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0830    1.9497   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    0.0105    0.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8167    0.5472    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.4540   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.2898    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    0.3207   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.2836   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    2.5124   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    1.8376   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.5851   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -2.1617    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -1.2615    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -3.1941    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -3.3120    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -2.1912   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    0.1615   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    0.3064    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    0.0291   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    2.3037   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.2842   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    2.4804    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -0.2080    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.8790    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    1.4230    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.5634   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    0.1682   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15  4  1  0
 13  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
M  END

Synonyms

Value	Source
b-Vetivenene	Generator
Β-vetivenene	Generator

Molecular Formula

C₁₅H₂₂

Average Mass

202.3352

Monoisotopic Mass

202.172150704

IUPAC Name

(8R,8aS)-8,8a-dimethyl-2-(propan-2-ylidene)-1,2,3,7,8,8a-hexahydronaphthalene

Traditional Name

(1R,8aS)-1,8a-dimethyl-7-(propan-2-ylidene)-1,2,6,8-tetrahydronaphthalene

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)CC=CC2=CCC(C[C@@]12C)=C(C)C

InChI Identifier

InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12H,6,8,10H2,1-4H3/t12-,15+/m1/s1

InChI Key

QSUQBXKPPUWLTH-DOMZBBRYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Eremophilane 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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	5.72	ALOGPS
logP	4.06	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	0	ChemAxon
Refractivity	69.37 m³·mol⁻¹	ChemAxon
Polarizability	25.44 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06ri-0900000000-9d279e32638d78ca573d	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1590000000-783ac1d869a77165faa5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-114i-3920000000-e16b21a201d7772f55bc	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbi-7900000000-ab98a4e87da4fe5ed389	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-36cbb66f0a505a19699b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0290000000-cff4d65710b610fbc166	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9i-1910000000-73d23379dac1ee1dfdee	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-0910000000-de3d880ec2ee52441843	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0910000000-2833bab4bb929fa67959	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uyr-2920000000-4f5f00379fb0d034eaf0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9600000000-1bd26622969785c1b761	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Membrane

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; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0059857

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14475467

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for beta-Vetivenene (MMDBc0047769)

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3D MOL for #<Metabolite:0x00007f66c9de00a8>

3D SDF for #<Metabolite:0x00007f66c9de00a8>

3D-SDF for #<Metabolite:0x00007f66c9de00a8>

PDB for #<Metabolite:0x00007f66c9de00a8>

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Structure for #<Metabolite:0x00007f66c9de00a8>

3D Structure for #<Metabolite:0x00007f66c9de00a8>