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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:05:27 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036024

Secondary Accession Numbers

HMDB36024

Metabolite Identification

Common Name

10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene

Description

10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Based on a literature review a small amount of articles have been published on 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene.

Structure

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

HMDB0036024
     RDKit          3D
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.1529   -2.7740    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.7028    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -0.4646    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.5484   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    1.0030   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    2.2821   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    2.6950   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    4.0254    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.7223    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.0052   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.1104    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.6639   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.9513    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -1.2363   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.0556   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -3.5411    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -2.3390    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -3.1917    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.1877    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    0.4078   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    2.9756   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    2.7137   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    4.4854   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    4.7345    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    3.9167    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.7808   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    0.9074    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -0.4774    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -1.7835   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.2692   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.9356    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -2.0276    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.5461    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -0.9390   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.9275   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -1.9134   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -3.1549   -1.0075 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
  9  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
M  END

  Mrv0541 05061308512D          

 15 16  0  0  0  0            999 V2000
    0.4445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    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
    2.9195    0.4125    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
    0.0000    0.0000    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
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.8414    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
    0.0000    0.8250    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
    1.2695    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
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036024

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC(C)=CC11OC(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-10(2)13-6-5-11(3)9-14(13)8-7-12(4)15-14/h7-10,12-13H,5-6H2,1-4H3

> <INCHI_KEY>
QQLMXACDDRGTPU-UHFFFAOYSA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.3239

> <EXACT_MASS>
206.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.021527226094566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-dimethyl-10-(propan-2-yl)-1-oxaspiro[4.5]deca-3,6-diene

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.753762097666667

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.270892419732005

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
65.5505

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036024
     RDKit          3D
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.1529   -2.7740    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.7028    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -0.4646    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.5484   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    1.0030   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    2.2821   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    2.6950   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    4.0254    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.7223    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.0052   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.1104    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.6639   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.9513    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -1.2363   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.0556   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -3.5411    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -2.3390    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -3.1917    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.1877    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    0.4078   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    2.9756   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    2.7137   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    4.4854   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    4.7345    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    3.9167    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.7808   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    0.9074    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -0.4774    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -1.7835   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.2692   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.9356    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -2.0276    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.5461    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -0.9390   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.9275   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -1.9134   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -3.1549   -1.0075 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
  9  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  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       0.830   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.140   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9   11   14                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    5    9                                                  
CONECT   12    4    7   15                                                  
CONECT   13    6   10   14                                                  
CONECT   14    8    9   13   15                                             
CONECT   15   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0036024
HETATM    1  C1  UNL     1       2.153  -2.774   1.045  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.402  -1.703   0.284  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.360  -0.465   0.732  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.618   0.548  -0.039  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.365   1.003  -1.226  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.117   2.282  -1.411  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.186   2.695  -0.324  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.685   4.025   0.200  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.418   1.722   0.685  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.714  -0.005  -0.543  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.727  -0.110   0.549  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.030  -0.664  -0.004  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.341  -0.951   1.714  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.471  -1.236  -1.320  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.716  -2.056  -0.974  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.447  -3.541   0.329  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.105  -2.339   1.465  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.529  -3.192   1.845  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.870  -0.188   1.665  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.032   0.408  -1.880  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.468   2.976  -2.164  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.861   2.714  -0.641  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.443   4.485  -0.469  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.165   4.734   0.231  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.171   3.917   1.205  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.093   0.781  -1.247  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.969   0.907   0.928  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.872  -0.477   0.719  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.896  -1.784  -0.028  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.287  -0.269  -0.987  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.228  -0.936   2.417  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.220  -2.028   1.466  1.00  0.00           H  
HETATM   33  H18 UNL     1      -0.510  -0.546   2.327  1.00  0.00           H  
HETATM   34  H19 UNL     1      -0.365  -0.939  -2.408  1.00  0.00           H  
HETATM   35  H20 UNL     1      -1.350  -1.928  -1.351  1.00  0.00           H  
HETATM   36  H21 UNL     1       1.489  -1.913  -1.784  1.00  0.00           H  
HETATM   37  H22 UNL     1       0.527  -3.155  -1.008  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    9   10
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT   10   11   14   26
CONECT   11   12   13   27
CONECT   12   28   29   30
CONECT   13   31   32   33
CONECT   14   15   34   35
CONECT   15   36   37
END

HMDB0036024
     RDKit          3D
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.1529   -2.7740    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.7028    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -0.4646    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.5484   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    1.0030   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    2.2821   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    2.6950   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    4.0254    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.7223    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.0052   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.1104    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.6639   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.9513    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -1.2363   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.0556   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -3.5411    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -2.3390    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -3.1917    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.1877    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    0.4078   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    2.9756   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    2.7137   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    4.4854   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    4.7345    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    3.9167    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.7808   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    0.9074    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -0.4774    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -1.7835   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.2692   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.9356    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -2.0276    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.5461    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -0.9390   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.9275   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -1.9134   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -3.1549   -1.0075 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
  9  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,7-Dimethyl-10-(1-methylethyl)-1-oxaspiro[4.5]deca-3,6-diene, 9ci	HMDB
Neocaspirene	HMDB

Chemical Formula

C₁₄H₂₂O

Average Molecular Weight

206.3239

Monoisotopic Molecular Weight

206.167065326

IUPAC Name

2,7-dimethyl-10-(propan-2-yl)-1-oxaspiro[4.5]deca-3,6-diene

Traditional Name

10-isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene

CAS Registry Number

89079-92-5

SMILES

CC(C)C1CCC(C)=CC11OC(C)C=C1

InChI Identifier

InChI=1S/C14H22O/c1-10(2)13-6-5-11(3)9-14(13)8-7-12(4)15-14/h7-10,12-13H,5-6H2,1-4H3

InChI Key

QQLMXACDDRGTPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Dihydrofuran
Oxacycle
Organoheterocyclic compound
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

Organoleptic effect

Odor

Blackcurrant

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036024)

Source

Endogenous

Endogenous (HMDB: HMDB0036024)

Animal

Animal (HMDB: HMDB0036024)

Exogenous

Food

Food (HMDB: HMDB0036024)

Exogenous (HMDB: HMDB0036024)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036024)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036024)

Lipid metabolism pathway (HMDB: HMDB0036024)

Cellular process

Cell signaling (HMDB: HMDB0036024)

Biochemical process

Lipid transport (HMDB: HMDB0036024)

Role

Biological role

Energy source (HMDB: HMDB0036024)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036024)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	278.00 to 279.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2.06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.143 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	4.28	ALOGPS
logP	3.75	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.3	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	65.55 m³·mol⁻¹	ChemAxon
Polarizability	25.02 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]+	151.626	31661259
DarkChem	[M-H]-	144.823	31661259
DeepCCS	[M-2H]-	182.352	30932474
DeepCCS	[M+Na]+	157.574	30932474
AllCCS	[M+H]+	147.0	32859911
AllCCS	[M+H-H2O]+	142.9	32859911
AllCCS	[M+NH4]+	150.8	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	155.9	32859911
AllCCS	[M+Na-2H]-	156.5	32859911
AllCCS	[M+HCOO]-	157.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene	CC(C)C1CCC(C)=CC11OC(C)C=C1	1669.7	Standard polar	33892256
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene	CC(C)C1CCC(C)=CC11OC(C)C=C1	1373.5	Standard non polar	33892256
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene	CC(C)C1CCC(C)=CC11OC(C)C=C1	1446.9	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 - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2900000000-4062549625b9076a7d46	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 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 - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 10V, Positive-QTOF	splash10-0a4i-1690000000-ff021c602291325a7e4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 20V, Positive-QTOF	splash10-0ldi-5920000000-19a2bed11776bd6a2e5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 40V, Positive-QTOF	splash10-0ldi-9300000000-0c9b3076da85348affee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 10V, Negative-QTOF	splash10-0a4i-0190000000-85e5fb8a041a27d93d2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 20V, Negative-QTOF	splash10-0a4i-0490000000-993defaef56e79fcb933	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 40V, Negative-QTOF	splash10-0udi-1900000000-8bf7a9081e6e76213975	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 10V, Negative-QTOF	splash10-0a4i-0090000000-2d8ac504a1490d38e7ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 20V, Negative-QTOF	splash10-0a4i-0190000000-f2d64b88258e818b6af6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 40V, Negative-QTOF	splash10-0081-3900000000-88e4b730de94b8b50f0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 10V, Positive-QTOF	splash10-0a4i-0690000000-518f03e5785318195c1c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 20V, Positive-QTOF	splash10-01p9-9710000000-07533fdef4c88c6f9133	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene 40V, Positive-QTOF	splash10-002f-9300000000-8c5abb899f6f0f001c01	2021-09-23	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

FDB014842

KNApSAcK ID

Not Available

Chemspider ID

14964823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20268659

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1427111

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 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene (HMDB0036024)

MOL for HMDB0036024 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)

3D MOL for HMDB0036024 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)

3D SDF for HMDB0036024 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)

3D-SDF for HMDB0036024 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)

PDB for HMDB0036024 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)

3D PDB for HMDB0036024 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)

SMILES for HMDB0036024 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)

INCHI for HMDB0036024 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)

Structure for HMDB0036024 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)

3D Structure for HMDB0036024 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra