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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:39:08 UTC

Update Date

2021-09-23 19:39:08 UTC

HMDB ID

HMDB0302675

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,5-Dihydro-8,9-dehydrotheaspirone

Description

(10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. Based on a literature review very few articles have been published on (10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one.

Structure

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

HMDB0302675
     RDKit          3D
4,5-Dihydro-8,9-dehydrotheaspirone
 35 36  0  0  0  0  0  0  0  0999 V2000
    3.6385   -0.6744    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -0.5986    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -0.2975   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.3415   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -0.1037   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -0.8426    0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.3108    0.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2352    2.2756   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    1.7885    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    1.0890    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    1.6435    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.4113    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -0.8147    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -0.7663   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -2.3077    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -1.3965    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -0.9246    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    0.3495    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.0540   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -1.3690   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    0.4110   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.5233    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    3.2989   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    2.2598   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    2.1640   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    2.8919    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    1.6793    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.8191    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.6824    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    0.1632   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.8932   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -1.6200   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -2.7902    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -2.7963   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -2.3445    1.0635 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  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 13  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

  Mrv0541 02241212562D          

 15 16  0  0  0  0            999 V2000
   -1.3554    2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0698    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0265    1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 11  1  1  0  0  0
  1 12  1  6  0  0  0
 10 13  1  0  0  0  0
  5 14  1  1  0  0  0
  3 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302675

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1CC(=O)CC(C)(C)C11CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3/t9-,13?/m0/s1

> <INCHI_KEY>
VPOZXWNCEHPJQK-LLTODGECSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.672694459945234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.2664333459999995

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.10641208471213

> <JCHEM_PKA_STRONGEST_BASIC>
-4.787827173077305

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.352199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302675
     RDKit          3D
4,5-Dihydro-8,9-dehydrotheaspirone
 35 36  0  0  0  0  0  0  0  0999 V2000
    3.6385   -0.6744    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -0.5986    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -0.2975   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.3415   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -0.1037   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -0.8426    0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.3108    0.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2352    2.2756   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    1.7885    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    1.0890    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    1.6435    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.4113    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -0.8147    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -0.7663   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -2.3077    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -1.3965    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -0.9246    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    0.3495    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.0540   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -1.3690   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    0.4110   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.5233    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    3.2989   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    2.2598   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    2.1640   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    2.8919    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    1.6793    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.8191    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.6824    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    0.1632   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.8932   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -1.6200   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -2.7902    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -2.7963   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -2.3445    1.0635 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  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 13  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  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      -2.530   4.235   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.864   3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.864   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.530   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.196   1.925   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.049   2.560   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.196   3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.721   4.929   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.819   4.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.295   3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.619   5.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.131   5.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.760   2.989   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.137   1.155   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.197   1.155   0.000  0.00  0.00           O+0
CONECT    1    2    7   11   12                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    7   14                                                  
CONECT    6    7   10                                                       
CONECT    7    1    5    6    8                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    6    9   13                                                  
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13   10                                                            
CONECT   14    5                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0302675
HETATM    1  C1  UNL     1       3.639  -0.674   0.864  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.331  -0.599   0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.167  -0.298  -1.120  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.717  -0.342  -1.395  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.120  -0.104  -0.024  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.083  -0.843   0.755  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.163   1.311   0.388  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.235   2.276  -0.805  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.935   1.788   1.268  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.216   1.089   1.074  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.283   1.643   0.907  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.113  -0.411   1.098  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.164  -0.815   0.032  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.925  -0.766  -1.301  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.872  -2.308   0.254  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.573  -1.396   1.686  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.417  -0.925   0.117  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.832   0.349   1.298  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.900  -0.054  -1.878  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.452  -1.369  -1.744  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.393   0.411  -2.133  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.126   1.523   0.946  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.289   3.299  -0.329  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.669   2.260  -1.408  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.180   2.164  -1.359  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.110   2.892   1.131  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.666   1.679   2.360  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.109  -0.819   0.867  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.771  -0.682   2.118  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.752   0.163  -1.844  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.006  -0.893  -1.114  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.619  -1.620  -1.944  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.789  -2.790   0.665  1.00  0.00           H  
HETATM   34  H19 UNL     1      -0.508  -2.796  -0.646  1.00  0.00           H  
HETATM   35  H20 UNL     1      -0.109  -2.344   1.064  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    6
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6    7   13
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   11   11   12
CONECT   12   13   28   29
CONECT   13   14   15
CONECT   14   30   31   32
CONECT   15   33   34   35
END

HMDB0302675
     RDKit          3D
4,5-Dihydro-8,9-dehydrotheaspirone
 35 36  0  0  0  0  0  0  0  0999 V2000
    3.6385   -0.6744    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -0.5986    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -0.2975   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.3415   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -0.1037   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -0.8426    0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.3108    0.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2352    2.2756   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    1.7885    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    1.0890    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    1.6435    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.4113    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -0.8147    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -0.7663   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -2.3077    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -1.3965    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -0.9246    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    0.3495    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.0540   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -1.3690   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    0.4110   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.5233    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    3.2989   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    2.2598   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    2.1640   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    2.8919    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    1.6793    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.8191    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.6824    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    0.1632   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.8932   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -1.6200   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -2.7902    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -2.7963   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -2.3445    1.0635 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  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 13  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₀O₂

Average Molecular Weight

208.2967

Monoisotopic Molecular Weight

208.146329884

IUPAC Name

(10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one

Traditional Name

(10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one

CAS Registry Number

Not Available

SMILES

C[C@H]1CC(=O)CC(C)(C)C11CC=C(C)O1

InChI Identifier

InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3/t9-,13?/m0/s1

InChI Key

VPOZXWNCEHPJQK-LLTODGECSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Not Available

Direct Parent

Dihydrofurans

Alternative Parents

Substituents

Dihydrofuran
Cyclic ketone
Ketone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302675)

Food

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

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	3.02	ALOGPS
logP	2.27	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	19.11	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	61.35 m³·mol⁻¹	ChemAxon
Polarizability	23.67 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]+	146.672	32859911
AllCCS	[M+H-H2O]+	142.615	32859911
AllCCS	[M+Na]+	151.536	32859911
AllCCS	[M+NH4]+	150.448	32859911
AllCCS	[M-H]-	155.017	32859911
AllCCS	[M+Na-2H]-	155.61	32859911
AllCCS	[M+HCOO]-	156.363	32859911
DeepCCS	[M-2H]-	188.143	30932474
DeepCCS	[M+Na]+	163.125	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,5-Dihydro-8,9-dehydrotheaspirone,1TMS,isomer #1	CC1=CCC2(O1)[C@@H](C)CC(O[Si](C)(C)C)=CC2(C)C	1698.6	Semi standard non polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TMS,isomer #1	CC1=CCC2(O1)[C@@H](C)CC(O[Si](C)(C)C)=CC2(C)C	1561.0	Standard non polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TMS,isomer #1	CC1=CCC2(O1)[C@@H](C)CC(O[Si](C)(C)C)=CC2(C)C	1877.0	Standard polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TMS,isomer #2	CC1=CCC2(O1)[C@@H](C)C=C(O[Si](C)(C)C)CC2(C)C	1702.4	Semi standard non polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TMS,isomer #2	CC1=CCC2(O1)[C@@H](C)C=C(O[Si](C)(C)C)CC2(C)C	1565.0	Standard non polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TMS,isomer #2	CC1=CCC2(O1)[C@@H](C)C=C(O[Si](C)(C)C)CC2(C)C	1867.6	Standard polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TBDMS,isomer #1	CC1=CCC2(O1)[C@@H](C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C	1920.1	Semi standard non polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TBDMS,isomer #1	CC1=CCC2(O1)[C@@H](C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C	1771.8	Standard non polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TBDMS,isomer #1	CC1=CCC2(O1)[C@@H](C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C	2036.5	Standard polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TBDMS,isomer #2	CC1=CCC2(O1)[C@@H](C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C	1913.9	Semi standard non polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TBDMS,isomer #2	CC1=CCC2(O1)[C@@H](C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C	1777.2	Standard non polar	33892256
4,5-Dihydro-8,9-dehydrotheaspirone,1TBDMS,isomer #2	CC1=CCC2(O1)[C@@H](C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C	2027.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 10V, Positive-QTOF	splash10-0a4i-3890000000-6ba6d9a0566e63e1af2f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 20V, Positive-QTOF	splash10-067i-8910000000-8313c6234b20411a2bce	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 40V, Positive-QTOF	splash10-0zfu-9100000000-9b1029f102c3699a0db6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 10V, Negative-QTOF	splash10-0a4i-1290000000-cf96e43a81dfb58857f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 20V, Negative-QTOF	splash10-0a4i-1490000000-427a2ceb976aa4b54a7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 40V, Negative-QTOF	splash10-0gc3-7900000000-7f96028aac81bd7358fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 10V, Positive-QTOF	splash10-0a4i-1980000000-60d1fc92ad8834573256	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 20V, Positive-QTOF	splash10-003u-2900000000-79b4584327f8a7384b4b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 40V, Positive-QTOF	splash10-053r-9400000000-4cf2233a05d522b41c06	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 10V, Negative-QTOF	splash10-0a4i-0090000000-43a9bdbf7663e467c30d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 20V, Negative-QTOF	splash10-0a4i-0890000000-5a663f63fa1456dc9d09	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-8,9-dehydrotheaspirone 40V, Negative-QTOF	splash10-0a4i-2940000000-48552821d74d8328664f	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

FDB005702

KNApSAcK ID

Not Available

Chemspider ID

59696378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4,5-Dihydro-8,9-dehydrotheaspirone (HMDB0302675)

MOL for HMDB0302675 (4,5-Dihydro-8,9-dehydrotheaspirone)

3D MOL for HMDB0302675 (4,5-Dihydro-8,9-dehydrotheaspirone)

3D SDF for HMDB0302675 (4,5-Dihydro-8,9-dehydrotheaspirone)

3D-SDF for HMDB0302675 (4,5-Dihydro-8,9-dehydrotheaspirone)

PDB for HMDB0302675 (4,5-Dihydro-8,9-dehydrotheaspirone)

3D PDB for HMDB0302675 (4,5-Dihydro-8,9-dehydrotheaspirone)

SMILES for HMDB0302675 (4,5-Dihydro-8,9-dehydrotheaspirone)

INCHI for HMDB0302675 (4,5-Dihydro-8,9-dehydrotheaspirone)

Structure for HMDB0302675 (4,5-Dihydro-8,9-dehydrotheaspirone)

3D Structure for HMDB0302675 (4,5-Dihydro-8,9-dehydrotheaspirone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra