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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:49:58 UTC

Update Date

2022-03-07 02:54:38 UTC

HMDB ID

HMDB0035810

Secondary Accession Numbers

HMDB35810

Metabolite Identification

Common Name

alpha-Selinene

Description

alpha-Selinene, also known as α-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. Based on a literature review a small amount of articles have been published on alpha-Selinene.

Structure

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

HMDB0035810
     RDKit          3D
alpha-Selinene
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.7338    1.5876    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    0.4699    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -0.8535    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.5372   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -0.2248   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    0.1599   -1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.1261   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.6312   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    0.5961   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    1.2543   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    0.4502    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.0142    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.8198    2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.3646    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.0578    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    1.5357    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.5443   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -0.7396    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.3794   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -1.4487    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    1.5824   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -1.2979   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    0.0639   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    1.2561   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -0.3661   -2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -2.1756   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.8797   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -1.9774   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    1.3977   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.1506   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    2.3094    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    1.3707   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    0.2500    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -1.9084    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -0.7430    3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -0.4853    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.4873    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.1751    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.2371    1.8048 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  2  0
 12 13  1  0
 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
 13 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 05061308432D          

 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  1  0  0  0  0
 12  6  2  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>
HMDB0035810

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3

> <INCHI_KEY>
OZQAPQSEYFAMCY-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.104893832366844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.45239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4a-dimethyl-7-(prop-1-en-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035810
     RDKit          3D
alpha-Selinene
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.7338    1.5876    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    0.4699    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -0.8535    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.5372   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -0.2248   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    0.1599   -1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.1261   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.6312   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    0.5961   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    1.2543   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    0.4502    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.0142    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.8198    2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.3646    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.0578    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    1.5357    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.5443   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -0.7396    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.3794   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -1.4487    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    1.5824   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -1.2979   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    0.0639   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    1.2561   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -0.3661   -2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -2.1756   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.8797   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -1.9774   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    1.3977   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.1506   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    2.3094    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    1.3707   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    0.2500    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -1.9084    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -0.7430    3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -0.4853    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.4873    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.1751    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.2371    1.8048 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  2  0
 12 13  1  0
 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
 13 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    HMDB0035810
HETATM    1  C1  UNL     1       3.734   1.588   0.155  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.044   0.470   0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.681  -0.853   0.304  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.611   0.537  -0.282  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.300  -0.225  -1.564  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.105   0.160  -1.965  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.104  -0.126  -0.869  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.340  -1.631  -0.873  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.391   0.596  -1.224  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.025   1.254  -0.041  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.915   0.450   1.210  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.681  -0.014   1.475  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.431  -0.820   2.673  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.664   0.365   0.468  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.722  -0.058   0.798  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.776   1.536   0.407  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.282   2.544  -0.016  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.696  -0.740   0.714  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.772  -1.379  -0.668  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.082  -1.449   1.013  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.284   1.582  -0.456  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.374  -1.298  -1.307  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.969   0.064  -2.394  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.119   1.256  -2.139  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.438  -0.366  -2.883  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.426  -2.176  -0.634  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.162  -1.880  -0.152  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.695  -1.977  -1.859  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.187   1.398  -1.979  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.103  -0.151  -1.640  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.670   2.309   0.120  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.121   1.371  -0.274  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.754   0.250   1.859  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.292  -1.908   2.467  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.306  -0.743   3.351  1.00  0.00           H  
HETATM   36  H21 UNL     1      -0.549  -0.485   3.255  1.00  0.00           H  
HETATM   37  H22 UNL     1      -0.672   1.487   0.423  1.00  0.00           H  
HETATM   38  H23 UNL     1       0.795  -1.175   0.657  1.00  0.00           H  
HETATM   39  H24 UNL     1       1.031   0.237   1.805  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   12   33
CONECT   12   13   14
CONECT   13   34   35   36
CONECT   14   15   37
CONECT   15   38   39
END

HMDB0035810
     RDKit          3D
alpha-Selinene
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.7338    1.5876    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    0.4699    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -0.8535    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.5372   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -0.2248   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    0.1599   -1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.1261   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.6312   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    0.5961   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    1.2543   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    0.4502    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.0142    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.8198    2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.3646    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.0578    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    1.5357    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.5443   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -0.7396    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.3794   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -1.4487    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    1.5824   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -1.2979   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    0.0639   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    1.2561   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -0.3661   -2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -2.1756   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.8797   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -1.9774   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    1.3977   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.1506   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    2.3094    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    1.3707   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    0.2500    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -1.9084    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -0.7430    3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -0.4853    3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.4873    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.1751    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.2371    1.8048 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  2  0
 12 13  1  0
 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
 13 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
a-Selinene	Generator
Α-selinene	Generator
(-)-alpha-Selinene	HMDB
a-Eudesmene	HMDB

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Traditional Name

1,4a-dimethyl-7-(prop-1-en-2-yl)-4,5,6,7,8,8a-hexahydro-3H-naphthalene

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC2(C)CCC=C(C)C2C1

InChI Identifier

InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3

InChI Key

OZQAPQSEYFAMCY-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

α-selinene (CPD-8809 )

Ontology

Physiological effect

Organoleptic effect

Odor

Amber

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0035810)

Food

Fruit

Citrus

Lemon (FooDB: FOOD00054)

Herb and spice

Herb

Common oregano (FooDB: FOOD00124)

Vegetable

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Expectorant (HMDB: HMDB0035810)

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	0.0024 g/L	ALOGPS
logP	5.86	ALOGPS
logP	4.52	ChemAxon
logS	-4.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.45 m³·mol⁻¹	ChemAxon
Polarizability	26.1 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]+	151.023	31661259
DarkChem	[M-H]-	145.415	31661259
DeepCCS	[M+H]+	150.389	30932474
DeepCCS	[M-H]-	148.031	30932474
DeepCCS	[M-2H]-	183.051	30932474
DeepCCS	[M+Na]+	157.99	30932474
AllCCS	[M+H]+	148.4	32859911
AllCCS	[M+H-H2O]+	144.4	32859911
AllCCS	[M+NH4]+	152.1	32859911
AllCCS	[M+Na]+	153.2	32859911
AllCCS	[M-H]-	157.3	32859911
AllCCS	[M+Na-2H]-	157.8	32859911
AllCCS	[M+HCOO]-	158.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.72 minutes	32390414
Predicted by Siyang on May 30, 2022	19.6956 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2539.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	692.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	252.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	376.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	402.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	724.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	866.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1628.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	525.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1460.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	576.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	484.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	656.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Selinene	CC(=C)C1CCC2(C)CCC=C(C)C2C1	1782.1	Standard polar	33892256
alpha-Selinene	CC(=C)C1CCC2(C)CCC=C(C)C2C1	1490.7	Standard non polar	33892256
alpha-Selinene	CC(=C)C1CCC2(C)CCC=C(C)C2C1	1519.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Selinene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-1900000000-0d828b57bcafc5c8e22d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Selinene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-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 - alpha-Selinene 10V, Positive-QTOF	splash10-0a4i-1490000000-99c4c088de8cdb07ed0b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 20V, Positive-QTOF	splash10-0bti-3920000000-ce2cd21be1f6d336713b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 40V, Positive-QTOF	splash10-00kr-6900000000-26c9f1233f35a6cd9d52	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 10V, Negative-QTOF	splash10-0udi-0090000000-30156bedd2c9d5337160	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 20V, Negative-QTOF	splash10-0udi-0190000000-e553d9690a218c6c55bc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 40V, Negative-QTOF	splash10-000i-1910000000-484243871e6d2e353ab9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 10V, Positive-QTOF	splash10-0a4i-0950000000-9891c2992aaabeda733d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 20V, Positive-QTOF	splash10-0ac9-3900000000-44891dc1e96574834f22	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 40V, Positive-QTOF	splash10-00or-9200000000-1711cbc3a8eaaefaeacc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Selinene 40V, Negative-QTOF	splash10-0udi-0390000000-f6182548e22877c6e300	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB014567

KNApSAcK ID

C00029672

Chemspider ID

9718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Selinene

METLIN ID

Not Available

PubChem Compound

10123

PDB ID

Not Available

ChEBI ID

59961

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 alpha-Selinene (HMDB0035810)

MOL for HMDB0035810 (alpha-Selinene)

3D MOL for HMDB0035810 (alpha-Selinene)

3D SDF for HMDB0035810 (alpha-Selinene)

3D-SDF for HMDB0035810 (alpha-Selinene)

PDB for HMDB0035810 (alpha-Selinene)

3D PDB for HMDB0035810 (alpha-Selinene)

SMILES for HMDB0035810 (alpha-Selinene)

INCHI for HMDB0035810 (alpha-Selinene)

Structure for HMDB0035810 (alpha-Selinene)

3D Structure for HMDB0035810 (alpha-Selinene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra