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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:25:01 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038134

Secondary Accession Numbers

HMDB38134

Metabolite Identification

Common Name

Bisabolene oxide

Description

Bisabolene oxide belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Bisabolene oxide has been detected, but not quantified in, fats and oils. This could make bisabolene oxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bisabolene oxide.

Structure

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

HMDB0038134
     RDKit          3D
Bisabolene oxide
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.8908   -0.5900   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.6857    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -0.9043    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.5880    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.3711    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.9616   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    1.5575   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.3295   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    0.4262   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -0.4606   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -1.4363   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -0.8950   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -1.7064    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    0.6126    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.9451    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -0.3518    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -1.1405   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.4793   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -1.0362   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -2.0096    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -0.4189    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -0.5141    2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -0.6646    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -1.1498   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.8693   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    1.5476   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.2742    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    3.1105   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    2.9169   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.7474   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.0706   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -1.0680   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -2.4957   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280   -1.1058    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.0622    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -2.5630   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    1.0066    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.9636   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.0342    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    0.3649    1.7248 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  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
  9 16  1  0
 16  5  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 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
 14 38  1  0
 15 39  1  0
 15 40  1  0
M  END


  Mrv0541 05061310152D          

 16 17  0  0  0  0            999 V2000
   -1.2486    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038134

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(OC11CCC(C)=CC1)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-11(2)9-14-10-13(4)15(16-14)7-5-12(3)6-8-15/h5,9,13-14H,6-8,10H2,1-4H3

> <INCHI_KEY>
DEIBHEUILKXZOZ-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.47029521391993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethyl-2-(2-methylprop-1-en-1-yl)-1-oxaspiro[4.5]dec-7-ene

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.920811748

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.21972389132641

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
70.11590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethyl-2-(2-methylprop-1-en-1-yl)-1-oxaspiro[4.5]dec-7-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038134
     RDKit          3D
Bisabolene oxide
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.8908   -0.5900   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.6857    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -0.9043    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.5880    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.3711    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.9616   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    1.5575   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.3295   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    0.4262   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -0.4606   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -1.4363   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -0.8950   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -1.7064    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    0.6126    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.9451    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -0.3518    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -1.1405   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.4793   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -1.0362   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -2.0096    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -0.4189    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -0.5141    2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -0.6646    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -1.1498   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.8693   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    1.5476   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.2742    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    3.1105   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    2.9169   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.7474   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.0706   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -1.0680   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -2.4957   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280   -1.1058    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.0622    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -2.5630   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    1.0066    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.9636   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.0342    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    0.3649    1.7248 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  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
  9 16  1  0
 16  5  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 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
 14 38  1  0
 15 39  1  0
 15 40  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      -2.331   4.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.322   4.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   11   14                                                       
CONECT   10   13   14                                                       
CONECT   11    1    2    9                                                  
CONECT   12    3    5    6                                                  
CONECT   13    4   10   15                                                  
CONECT   14    9   10   16                                                  
CONECT   15    7    8   13   16                                             
CONECT   16   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0038134
HETATM    1  C1  UNL     1       3.891  -0.590  -0.813  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.525  -0.686   0.628  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.632  -0.904   1.595  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.294  -0.588   1.073  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.183  -0.371   0.126  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.346   0.962  -0.574  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.037   1.558  -0.446  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.455   2.329  -1.650  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.899   0.426  -0.059  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.363  -0.461  -1.170  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.364  -1.436  -0.652  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.414  -0.895  -0.009  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.494  -1.706   0.565  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.373   0.613   0.065  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.065   0.945   0.755  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.054  -0.352   0.749  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.836  -1.140  -1.001  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.115   0.479  -1.099  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.124  -1.036  -1.476  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.833  -2.010   1.634  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.538  -0.419   1.210  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.344  -0.514   2.594  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.089  -0.665   2.120  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.259  -1.150  -0.658  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.662   0.869  -1.619  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.119   1.548  -0.034  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.011   2.274   0.405  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.206   3.110  -1.372  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.448   2.917  -1.993  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.784   1.747  -2.501  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.841   0.071  -2.009  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.544  -1.068  -1.610  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.292  -2.496  -0.762  1.00  0.00           H  
HETATM   34  H18 UNL     1      -5.428  -1.106   0.562  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.289  -2.062   1.598  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.688  -2.563  -0.138  1.00  0.00           H  
HETATM   37  H21 UNL     1      -4.228   1.007   0.612  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.372   0.964  -0.998  1.00  0.00           H  
HETATM   39  H23 UNL     1      -1.975   2.034   0.951  1.00  0.00           H  
HETATM   40  H24 UNL     1      -2.085   0.365   1.725  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    4
CONECT    3   20   21   22
CONECT    4    5   23
CONECT    5    6   16   24
CONECT    6    7   25   26
CONECT    7    8    9   27
CONECT    8   28   29   30
CONECT    9   10   15   16
CONECT   10   11   31   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   13   34   35   36
CONECT   14   15   37   38
CONECT   15   39   40
END

HMDB0038134
     RDKit          3D
Bisabolene oxide
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.8908   -0.5900   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.6857    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -0.9043    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.5880    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.3711    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.9616   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    1.5575   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.3295   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    0.4262   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -0.4606   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -1.4363   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -0.8950   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -1.7064    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    0.6126    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.9451    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -0.3518    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -1.1405   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.4793   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -1.0362   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -2.0096    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -0.4189    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -0.5141    2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -0.6646    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -1.1498   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.8693   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    1.5476   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.2742    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    3.1105   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    2.9169   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.7474   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.0706   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -1.0680   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -2.4957   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280   -1.1058    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.0622    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -2.5630   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    1.0066    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.9636   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.0342    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    0.3649    1.7248 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  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
  9 16  1  0
 16  5  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 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
 14 38  1  0
 15 39  1  0
 15 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.3505

Monoisotopic Molecular Weight

220.18271539

IUPAC Name

4,8-dimethyl-2-(2-methylprop-1-en-1-yl)-1-oxaspiro[4.5]dec-7-ene

Traditional Name

4,8-dimethyl-2-(2-methylprop-1-en-1-yl)-1-oxaspiro[4.5]dec-7-ene

CAS Registry Number

38970-57-9

SMILES

CC1CC(OC11CCC(C)=CC1)C=C(C)C

InChI Identifier

InChI=1S/C15H24O/c1-11(2)9-14-10-13(4)15(16-14)7-5-12(3)6-8-15/h5,9,13-14H,6-8,10H2,1-4H3

InChI Key

DEIBHEUILKXZOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038134)

Cellular substructure

Membrane (HMDB: HMDB0038134)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038134)

Source

Exogenous

Food

Food (HMDB: HMDB0038134)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0038134)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038134)

Emulsifier (HMDB: HMDB0038134)

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	0.51 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	4.76	ALOGPS
logP	3.92	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	70.12 m³·mol⁻¹	ChemAxon
Polarizability	27.47 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]+	155.002	31661259
DarkChem	[M-H]-	151.257	31661259
DeepCCS	[M-2H]-	187.764	30932474
DeepCCS	[M+Na]+	162.931	30932474
AllCCS	[M+H]+	153.5	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	157.2	32859911
AllCCS	[M+Na]+	158.3	32859911
AllCCS	[M-H]-	162.0	32859911
AllCCS	[M+Na-2H]-	162.5	32859911
AllCCS	[M+HCOO]-	163.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bisabolene oxide	CC1CC(OC11CCC(C)=CC1)C=C(C)C	1870.7	Standard polar	33892256
Bisabolene oxide	CC1CC(OC11CCC(C)=CC1)C=C(C)C	1540.2	Standard non polar	33892256
Bisabolene oxide	CC1CC(OC11CCC(C)=CC1)C=C(C)C	1563.3	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 - Bisabolene oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05qc-9710000000-1e864b66a94d31ae935b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisabolene oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisabolene oxide 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 - Bisabolene oxide 10V, Positive-QTOF	splash10-00di-2690000000-350a9441634793bcc19d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 20V, Positive-QTOF	splash10-0pi3-3910000000-95c0080a531880c712fb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 40V, Positive-QTOF	splash10-0zgi-9100000000-da3b9ef82a5e44b8772a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 10V, Negative-QTOF	splash10-014i-1090000000-b96775c1176e03462795	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 20V, Negative-QTOF	splash10-014i-2690000000-b611ce46356f2a95afb0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 40V, Negative-QTOF	splash10-0pbi-5910000000-08877fcc499e264d1449	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 10V, Positive-QTOF	splash10-00fr-0940000000-7c413ff9bee7f61f49fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 20V, Positive-QTOF	splash10-014r-7900000000-adab22c0d7951c6c2da2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 40V, Positive-QTOF	splash10-052g-8900000000-9a856cf52a1757e9ebf7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 10V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 20V, Negative-QTOF	splash10-014i-2390000000-78be3522214075950bb5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisabolene oxide 40V, Negative-QTOF	splash10-014i-2950000000-ec1ca10555b8f7584cdd	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017362

KNApSAcK ID

C00011650

Chemspider ID

35014516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56842615

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1525581

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Bisabolene oxide (HMDB0038134)

MOL for HMDB0038134 (Bisabolene oxide)

3D MOL for HMDB0038134 (Bisabolene oxide)

3D SDF for HMDB0038134 (Bisabolene oxide)

3D-SDF for HMDB0038134 (Bisabolene oxide)

PDB for HMDB0038134 (Bisabolene oxide)

3D PDB for HMDB0038134 (Bisabolene oxide)

SMILES for HMDB0038134 (Bisabolene oxide)

INCHI for HMDB0038134 (Bisabolene oxide)

Structure for HMDB0038134 (Bisabolene oxide)

3D Structure for HMDB0038134 (Bisabolene oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra