MiMeDB: Showing metabocard for vitispirane (MMDBc0033448)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:49:02 UTC

Update Date

2024-04-30 20:09:34 UTC

Metabolite ID

MMDBc0033448

Metabolite Identification

Common Name

vitispirane

Description

Vitispirane is found in alcoholic beverages. Vitispirane is a constituent of the juice of wine grape (Vitis vinifera).

Structure

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

HMDB0036818
     RDKit          3D
Vitispirane
 34 35  0  0  0  0  0  0  0  0999 V2000
    0.6901    2.4406   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    1.6662   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    2.2877    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    1.5515    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.0857    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -0.5096   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -1.9670    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.4159   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    0.2047   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.3353   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -0.4662   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.0738    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -1.0830    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -0.1310    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    3.4948   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    2.0075   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    3.3543    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    2.0079    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -0.3664    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.1591    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.0335    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -2.5846   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -2.3115    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.1112   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    0.6157   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.6673   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -1.3811   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    0.2835   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.1409   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -1.5225   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    0.9622    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -1.1147    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.7877    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -2.0821    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  9  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 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
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

Vitispirane
  Mrv1572001071617102D          
  Mrv0541 01231311432D          
 14 15  0  0  0  0            999 V2000
    1.2695    1.8414    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
    1.8253   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.5841    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
    2.5070   -0.3020    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    1.1270    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   -0.3020    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  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033448

> <DATABASE_NAME>
MIME

> <SMILES>
CC1CCC2(O1)C(=C)C=CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3

> <INCHI_KEY>
DUPDJVDPPBFBPL-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.302

> <EXACT_MASS>
192.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.83171455197106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,10,10-trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.146293936666667

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.221549307460428

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
60.03450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,10,10-trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036818
     RDKit          3D
Vitispirane
 34 35  0  0  0  0  0  0  0  0999 V2000
    0.6901    2.4406   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    1.6662   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    2.2877    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    1.5515    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.0857    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -0.5096   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -1.9670    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.4159   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    0.2047   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.3353   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -0.4662   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.0738    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -1.0830    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -0.1310    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    3.4948   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    2.0075   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    3.3543    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    2.0079    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -0.3664    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.1591    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.0335    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -2.5846   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -2.3115    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.1112   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    0.6157   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.6673   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -1.3811   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    0.2835   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.1409   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -1.5225   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    0.9622    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -1.1147    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.7877    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -2.0821    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  9  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 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
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Vitispirane                                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.407  -2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.693  -1.090   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       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8    5   12                                                       
CONECT    9    7   13                                                       
CONECT   10    1    6   13                                                  
CONECT   11    2    7   14                                                  
CONECT   12    3    4    8   13                                             
CONECT   13    9   10   12   14                                             
CONECT   14   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0036818
HETATM    1  C1  UNL     1       0.690   2.441  -0.901  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.175   1.666  -0.286  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.375   2.288   0.257  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.310   1.551   0.834  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.175   0.086   0.949  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.290  -0.510  -0.122  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.105  -1.967   0.237  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.013  -0.416  -1.427  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.058   0.205  -0.147  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.911  -0.335  -1.230  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.276  -0.466  -0.624  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.054  -0.074   0.802  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.791  -1.083   1.675  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.683  -0.131   1.024  1.00  0.00           O  
HETATM   15  H1  UNL     1       0.510   3.495  -0.994  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.595   2.008  -1.317  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.554   3.354   0.216  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.192   2.008   1.234  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.184  -0.366   0.847  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.717  -0.159   1.928  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.329  -2.033   1.042  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.845  -2.585  -0.642  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.057  -2.312   0.695  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.625  -1.111  -2.200  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.030   0.616  -1.830  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.094  -0.667  -1.214  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.564  -1.381  -1.491  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.912   0.284  -2.156  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.061   0.141  -1.124  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.658  -1.523  -0.715  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.382   0.962   1.040  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.296  -1.115   2.674  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.861  -0.788   1.766  1.00  0.00           H  
HETATM   34  H20 UNL     1       2.766  -2.082   1.199  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3    9
CONECT    3    4    4   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7    8    9
CONECT    7   21   22   23
CONECT    8   24   25   26
CONECT    9   10   14
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   14   31
CONECT   13   32   33   34
END

HMDB0036818
     RDKit          3D
Vitispirane
 34 35  0  0  0  0  0  0  0  0999 V2000
    0.6901    2.4406   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    1.6662   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    2.2877    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    1.5515    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.0857    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -0.5096   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -1.9670    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.4159   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    0.2047   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.3353   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -0.4662   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.0738    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -1.0830    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -0.1310    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    3.4948   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    2.0075   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    3.3543    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    2.0079    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -0.3664    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.1591    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.0335    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -2.5846   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -2.3115    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.1112   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    0.6157   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.6673   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -1.3811   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    0.2835   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.1409   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -1.5225   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    0.9622    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -1.1147    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.7877    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -2.0821    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  9  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 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
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

Synonyms

Value	Source
2,10,10-Trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene	HMDB
6,9-Epoxy-3,5(13)-megastigmadiene	HMDB

Molecular Formula

C₁₃H₂₀O

Average Mass

192.302

Monoisotopic Mass

192.151415264

IUPAC Name

2,10,10-trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene

Traditional Name

2,10,10-trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene

CAS Registry Number

65416-59-3

SMILES

CC1CCC2(O1)C(=C)C=CCC2(C)C

InChI Identifier

InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3

InChI Key

DUPDJVDPPBFBPL-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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.15	ChemAxon
logS	-4	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	0	ChemAxon
Refractivity	60.03 m³·mol⁻¹	ChemAxon
Polarizability	22.83 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gv-2900000000-2739a1eb76ca5414d126	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-744c2618d9fcad65a6eb	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-6900000000-eda4218a528077619319	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9100000000-0940e73441b1b0b4f7ee	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-593d1022019da0a50f12	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-e5d36e0a67335cf33415	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a70-3900000000-57f58811e3bfef9b8148	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-9cc3e24333b35d1cc976	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-5900000000-868d984a13f8e20c1337	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9500000000-1e1f155e383051c8cb17	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-14436e4d9ff8d032db54	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-f2d4c7e0561b1f59c4d2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02tl-4900000000-f45993d01a55623763bf	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant		Vitis	FooDB	31437929
Plant	Leaves	Rubus	FooDB	31437929
Plant	Plant	Vitis vinifera	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0036818

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015765

KNApSAcK ID

C00058171

Chemspider ID

4953381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6450832

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Loscos N, Hernandez-Orte P, Cacho J, Ferreira V: Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions. J Agric Food Chem. 2007 Aug 8;55(16):6674-84. doi: 10.1021/jf0702343. Epub 2007 Jul 7. [PubMed:17616208 ]
Gallardo-Chacon JJ, Vichi S, Lopez-Tamames E, Buxaderas S: Changes in the sorption of diverse volatiles by Saccharomyces cerevisiae lees during sparkling wine aging. J Agric Food Chem. 2010 Dec 8;58(23):12426-30. doi: 10.1021/jf103086e. Epub 2010 Nov 12. [PubMed:21073195 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for vitispirane (MMDBc0033448)

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