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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:23:50 UTC

Update Date

2021-09-23 16:23:50 UTC

HMDB ID

HMDB0302260

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-Selinene

Description

Delta-selinene, also known as delta-selinen, is a member of the class of compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids are sesquiterpenoids with a structure based on the eudesmane skeleton. Delta-selinene can be found in allspice, lovage, and wild celery, which makes delta-selinene a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302260
     RDKit          3D
D-Selinene
 39 40  0  0  0  0  0  0  0  0999 V2000
    1.4240    2.7666    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.3456    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    0.4716    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.9049    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    0.0561   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.5696   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    0.2283   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    0.0348    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -1.3869   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -1.5595   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.9361   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -1.7205    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.0861   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    0.0808   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.8935    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    3.3481    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    3.1997   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    2.9010    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    1.9599    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.6737   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -0.6166   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    1.0941   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -0.0881   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    0.3868    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.0703    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569    0.4304    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.7291    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.9957   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -2.6115   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.9861   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.3188    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -1.7772    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -2.7616    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -1.9783   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.3551   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    0.7630   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -0.2434   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.7744    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.3379    1.5121 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 11  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 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


  Mrv0541 02241221462D          

 15 16  0  0  0  0            999 V2000
    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   -0.4125    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
    3.5724   -0.4125    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    5.0013   -0.4125    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302260

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC2=C(C)CCCC2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3

> <INCHI_KEY>
VEGYMPQCXPVQJY-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.196961013163918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
4.417717896666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.25829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-selinene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302260
     RDKit          3D
D-Selinene
 39 40  0  0  0  0  0  0  0  0999 V2000
    1.4240    2.7666    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.3456    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    0.4716    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.9049    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    0.0561   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.5696   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    0.2283   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    0.0348    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -1.3869   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -1.5595   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.9361   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -1.7205    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.0861   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    0.0808   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.8935    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    3.3481    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    3.1997   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    2.9010    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    1.9599    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.6737   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -0.6166   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    1.0941   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -0.0881   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    0.3868    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.0703    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569    0.4304    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.7291    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.9957   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -2.6115   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.9861   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.3188    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -1.7772    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -2.7616    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -1.9783   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.3551   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    0.7630   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -0.2434   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.7744    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.3379    1.5121 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 11  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -3.850   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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9   12                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    8                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0302260
HETATM    1  C1  UNL     1       1.424   2.767   0.690  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.769   1.346   0.472  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.828   0.472   0.173  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.576   0.905   0.054  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.577   0.056  -0.081  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.959   0.570  -0.195  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.587   0.228  -1.539  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.826   0.035   0.938  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.242  -1.387  -0.111  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.068  -1.560  -0.859  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.201  -0.936  -0.034  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.260  -1.721   1.257  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.503  -1.086  -0.734  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.423   0.081  -0.669  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.180   0.894   0.585  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.353   3.348   0.911  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.951   3.200  -0.227  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.775   2.901   1.589  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.809   1.960   0.077  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.996   1.674  -0.108  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.298  -0.617  -1.382  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.121   1.094  -1.980  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.823  -0.088  -2.284  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.409   0.387   1.888  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.906  -1.070   0.910  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.857   0.430   0.783  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.177  -1.729   0.938  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.016  -1.996  -0.605  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.288  -2.612  -1.101  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.017  -0.986  -1.793  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.603  -1.319   2.041  1.00  0.00           H  
HETATM   32  H17 UNL     1       2.278  -1.777   1.687  1.00  0.00           H  
HETATM   33  H18 UNL     1       0.968  -2.762   1.028  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.090  -1.978  -0.361  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.297  -1.355  -1.810  1.00  0.00           H  
HETATM   36  H21 UNL     1       3.161   0.763  -1.526  1.00  0.00           H  
HETATM   37  H22 UNL     1       4.478  -0.243  -0.745  1.00  0.00           H  
HETATM   38  H23 UNL     1       3.878   1.774   0.609  1.00  0.00           H  
HETATM   39  H24 UNL     1       3.388   0.338   1.512  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   11
CONECT    4    5    5   19
CONECT    5    6    9
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8   24   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   13
CONECT   12   31   32   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   38   39
END

HMDB0302260
     RDKit          3D
D-Selinene
 39 40  0  0  0  0  0  0  0  0999 V2000
    1.4240    2.7666    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.3456    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    0.4716    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.9049    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    0.0561   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.5696   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    0.2283   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    0.0348    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -1.3869   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -1.5595   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.9361   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -1.7205    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.0861   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    0.0808   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.8935    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    3.3481    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    3.1997   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    2.9010    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    1.9599    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.6737   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -0.6166   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    1.0941   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -0.0881   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    0.3868    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.0703    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569    0.4304    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.7291    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.9957   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -2.6115   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.9861   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.3188    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -1.7772    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -2.7616    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -1.9783   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.3551   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    0.7630   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -0.2434   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.7744    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.3379    1.5121 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 11  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene	ChEBI
delta-Selinen	ChEBI
Δ-selinen	Generator
Δ-selinene	Generator

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

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

Traditional Name

delta-selinene

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C)CCCC2(C)CC1

InChI Identifier

InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3

InChI Key

VEGYMPQCXPVQJY-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:49278 )
a sesquiterpenoid (CPD-8758 )

Ontology

Not Available

Wild celery (FooDB: FOOD00015)
Allspice (FooDB: FOOD00287)

Herb

Lovage (FooDB: FOOD00100)

Process

Not Available

Role

Not Available

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
logP	6.01	ALOGPS
logP	4.42	ChemAxon
logS	-3.8	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	68.26 m³·mol⁻¹	ChemAxon
Polarizability	26.2 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
AllCCS	[M+H]+	148.361	32859911
AllCCS	[M+H-H2O]+	144.385	32859911
AllCCS	[M+Na]+	153.127	32859911
AllCCS	[M+NH4]+	152.061	32859911
AllCCS	[M-H]-	158.164	32859911
AllCCS	[M+Na-2H]-	158.826	32859911
AllCCS	[M+HCOO]-	159.658	32859911
DeepCCS	[M+H]+	155.733	30932474
DeepCCS	[M-H]-	153.375	30932474
DeepCCS	[M-2H]-	188.183	30932474
DeepCCS	[M+Na]+	163.373	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 10V, Positive-QTOF	splash10-0a4i-1490000000-891e2431d58d639eea2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 20V, Positive-QTOF	splash10-0bt9-4930000000-c6c202d9120dfb224b11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 40V, Positive-QTOF	splash10-000i-7900000000-6dd1a5fcca2738c0f533	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 10V, Negative-QTOF	splash10-0udi-0090000000-b3dd283c94dadc254cbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 20V, Negative-QTOF	splash10-0udi-0190000000-450fa43543ba6e623b52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 40V, Negative-QTOF	splash10-000i-1910000000-fe283b67010666cc0525	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 10V, Positive-QTOF	splash10-0a4i-0290000000-16ada4573f1535637f6e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 20V, Positive-QTOF	splash10-0bt9-4910000000-13f1df9b25dc9e7d06f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 40V, Positive-QTOF	splash10-0006-9100000000-8a2fa6e9287b337f3092	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Selinene 40V, Negative-QTOF	splash10-0udr-0890000000-7657de90ef9ef419fe4f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB003925

KNApSAcK ID

C00007634

Chemspider ID

453919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520383

PDB ID

Not Available

ChEBI ID

49278

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1562081

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for D-Selinene (HMDB0302260)

MOL for HMDB0302260 (D-Selinene)

3D MOL for HMDB0302260 (D-Selinene)

3D SDF for HMDB0302260 (D-Selinene)

3D-SDF for HMDB0302260 (D-Selinene)

PDB for HMDB0302260 (D-Selinene)

3D PDB for HMDB0302260 (D-Selinene)

SMILES for HMDB0302260 (D-Selinene)

INCHI for HMDB0302260 (D-Selinene)

Structure for HMDB0302260 (D-Selinene)

3D Structure for HMDB0302260 (D-Selinene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra