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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 19:56:11 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0034997

Secondary Accession Numbers

HMDB34997

Metabolite Identification

Common Name

beta-Selinene

Description

beta-Selinene, also known as β-selinene, belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Thus, beta-selinene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on beta-Selinene.

Structure

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

HMDB0034997
     RDKit          3D
beta-Selinene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.9529    0.7309   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.2123   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.0740    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    0.9305   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    1.5722    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.8456    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.0756    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -1.0350    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    0.9063    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    1.1507   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.1301   -1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -1.1046   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -2.3717   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -0.6548   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.1093   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    1.6572   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114    0.2387   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -1.0868    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -1.1476    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -1.9524   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.7792   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    2.6193    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    1.7327    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.6035    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.2074    2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -0.6584    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.8866    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -1.3444    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    1.9136    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.5291    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    1.9625   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.5295   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.0878   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.6243   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -2.7033   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -3.1202   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.5440    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.6909   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.6464   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
 14 15  1  0
 15  4  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

  Mrv0541 05061308102D          

 15 16  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    1.6500    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
    4.2868    0.8250    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
    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  0  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    0.0000    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
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034997

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(C)CCCC(=C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3

> <INCHI_KEY>
YOVSPTNQHMDJAG-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.02296702692417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
4.577243062000001

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.37989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-octahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034997
     RDKit          3D
beta-Selinene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.9529    0.7309   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.2123   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.0740    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    0.9305   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    1.5722    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.8456    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.0756    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -1.0350    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    0.9063    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    1.1507   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.1301   -1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -1.1046   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -2.3717   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -0.6548   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.1093   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    1.6572   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114    0.2387   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -1.0868    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -1.1476    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -1.9524   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.7792   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    2.6193    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    1.7327    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.6035    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.2074    2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -0.6584    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.8866    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -1.3444    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    1.9136    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.5291    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    1.9625   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.5295   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.0878   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.6243   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -2.7033   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -3.1202   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.5440    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.6909   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.6464   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
 14 15  1  0
 15  4  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-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   3.080   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   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   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   15                                                            
CONECT    5    6    8                                                       
CONECT    6    5   12                                                       
CONECT    7    9   13                                                       
CONECT    8    5   15                                                       
CONECT    9    7   15                                                       
CONECT   10   13   14                                                       
CONECT   11    1    2   13                                                  
CONECT   12    3    6   14                                                  
CONECT   13    7   10   11                                                  
CONECT   14   10   12   15                                                  
CONECT   15    4    8    9   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0034997
HETATM    1  C1  UNL     1      -3.953   0.731  -0.834  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.868   0.212  -0.291  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.983  -1.074   0.463  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.582   0.931  -0.458  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.123   1.572   0.812  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.150   0.846   1.640  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.913   0.076   0.902  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.350  -1.035   1.881  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.125   0.906   0.675  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.510   1.151  -0.739  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.548  -0.130  -1.537  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.532  -1.105  -1.106  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.626  -2.372  -1.429  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.385  -0.655  -0.295  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.540   0.109  -1.161  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.919   1.657  -1.388  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.911   0.239  -0.738  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.983  -1.087   0.955  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.242  -1.148   1.281  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.966  -1.952  -0.219  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.786   1.779  -1.167  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.751   2.619   0.635  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.054   1.733   1.436  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.415   1.603   2.263  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.644   0.207   2.431  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.173  -0.658   2.529  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.792  -1.887   1.302  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.532  -1.344   2.528  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.958   1.914   1.152  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.047   0.529   1.208  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.940   1.962  -1.234  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.576   1.529  -0.732  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.384   0.088  -2.604  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.553  -0.624  -1.401  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.483  -2.703  -2.035  1.00  0.00           H  
HETATM   36  H21 UNL     1       0.893  -3.120  -1.128  1.00  0.00           H  
HETATM   37  H22 UNL     1      -0.195  -1.544   0.094  1.00  0.00           H  
HETATM   38  H23 UNL     1       0.030   0.691  -1.914  1.00  0.00           H  
HETATM   39  H24 UNL     1      -1.114  -0.646  -1.778  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3    4
CONECT    3   18   19   20
CONECT    4    5   15   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    9   14
CONECT    8   26   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   13   14
CONECT   13   35   36
CONECT   14   15   37
CONECT   15   38   39
END

HMDB0034997
     RDKit          3D
beta-Selinene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.9529    0.7309   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.2123   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.0740    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    0.9305   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    1.5722    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.8456    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.0756    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -1.0350    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    0.9063    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    1.1507   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.1301   -1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -1.1046   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -2.3717   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -0.6548   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.1093   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    1.6572   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114    0.2387   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -1.0868    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -1.1476    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -1.9524   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.7792   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    2.6193    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    1.7327    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.6035    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.2074    2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -0.6584    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.8866    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -1.3444    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    1.9136    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.5291    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    1.9625   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.5295   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.0878   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.6243   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -2.7033   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -3.1202   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.5440    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.6909   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.6464   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
 14 15  1  0
 15  4  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 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
7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene	ChEBI
b-Selinene	Generator
Β-selinene	Generator
(+)-beta-Selinene	HMDB
beta-Eudesmene	HMDB
Cyperene II	HMDB
Eudesma-4(14),11-diene	HMDB
Selina-4(10),11-diene	HMDB
Selina-4(14),11-diene	HMDB

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene

Traditional Name

4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-octahydronaphthalene

CAS Registry Number

17066-67-0

SMILES

CC(=C)C1CCC2(C)CCCC(=C)C2C1

InChI Identifier

InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3

InChI Key

YOVSPTNQHMDJAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane 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

selinene (CHEBI:49271 )
Eudesmane sesquiterpenoids (LMPR0103190009 )
a sesquiterpenoid (CPD-11504 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034997)

Source

Endogenous

Endogenous (HMDB: HMDB0034997)

Plant

Plant (HMDB: HMDB0034997)

Animal

Animal (HMDB: HMDB0034997)

Exogenous

Food

Food (HMDB: HMDB0034997)

Vegetable

Root vegetable

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Herb and spice

Spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Herb

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0034997)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034997)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034997)

Lipid metabolism pathway (HMDB: HMDB0034997)

Cellular process

Cell signaling (HMDB: HMDB0034997)

Biochemical process

Lipid transport (HMDB: HMDB0034997)

Role

Biological role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034997)

Fragrance (HMDB: HMDB0034997)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0033 g/L	ALOGPS
logP	5.26	ALOGPS
logP	4.58	ChemAxon
logS	-4.8	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	66.38 m³·mol⁻¹	ChemAxon
Polarizability	26.02 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]+	150.226	31661259
DarkChem	[M-H]-	146.208	31661259
DeepCCS	[M+H]+	152.225	30932474
DeepCCS	[M-H]-	149.867	30932474
DeepCCS	[M-2H]-	184.973	30932474
DeepCCS	[M+Na]+	160.366	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.3	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	157.8	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Selinene	CC(=C)C1CCC2(C)CCCC(=C)C2C1	1709.1	Standard polar	33892256
beta-Selinene	CC(=C)C1CCC2(C)CCCC(=C)C2C1	1482.9	Standard non polar	33892256
beta-Selinene	CC(=C)C1CCC2(C)CCCC(=C)C2C1	1506.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - beta-Selinene EI-B (Non-derivatized)	splash10-052f-9600000000-77ccff44fcef614446d5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - beta-Selinene EI-B (Non-derivatized)	splash10-052f-9600000000-77ccff44fcef614446d5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Selinene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-1900000000-c67c8796ac11163894bc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Selinene 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 - beta-Selinene 10V, Positive-QTOF	splash10-0a4i-1490000000-e2713a1bd0819104728f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 20V, Positive-QTOF	splash10-0bti-3920000000-60cdd1952a5dc5fc4c41	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 40V, Positive-QTOF	splash10-00kr-6900000000-fd3bf19dfd43ab433ff7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 10V, Negative-QTOF	splash10-0udi-0090000000-c035df9bd3eb79c7f213	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 20V, Negative-QTOF	splash10-0udi-0190000000-ecc3e96a472787791505	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 40V, Negative-QTOF	splash10-000i-1910000000-c2b9a9f643ce1a3b09fa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 10V, Positive-QTOF	splash10-0a4i-0950000000-657c37aa8da74dd44fb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 20V, Positive-QTOF	splash10-0aei-4900000000-37262e542cc1219e82df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 40V, Positive-QTOF	splash10-00or-9200000000-07cb3c7e6c67c7838489	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Selinene 40V, Negative-QTOF	splash10-0udi-0390000000-0705849c50c6382a4500	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	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

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519361

PDB ID

Not Available

ChEBI ID

49271

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 beta-Selinene (HMDB0034997)

MOL for HMDB0034997 (beta-Selinene)

3D MOL for HMDB0034997 (beta-Selinene)

3D SDF for HMDB0034997 (beta-Selinene)

3D-SDF for HMDB0034997 (beta-Selinene)

PDB for HMDB0034997 (beta-Selinene)

3D PDB for HMDB0034997 (beta-Selinene)

SMILES for HMDB0034997 (beta-Selinene)

INCHI for HMDB0034997 (beta-Selinene)

Structure for HMDB0034997 (beta-Selinene)

3D Structure for HMDB0034997 (beta-Selinene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra