MiMeDB: Showing metabocard for Theaspirane b (MMDBc0047755)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:41:08 UTC

Update Date

2024-04-30 20:29:38 UTC

Metabolite ID

MMDBc0047755

Metabolite Identification

Common Name

Theaspirane b

Description

Theaspirane, also known as fema 3774, 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. Theaspirane is a green, herbal, and leaf tasting compound. Theaspirane has been detected, but not quantified in, several different foods, such as black tea, fruits, alcoholic beverages, green tea, and herbal tea. This could make theaspirane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Theaspirane.

Structure

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

HMDB0036823
     RDKit          3D
Theaspirane
 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0221    2.5300    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    1.3334    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.3516    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.2418    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -0.4675   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -0.9394   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.8281    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -1.8796   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    0.1655    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -0.3709    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.4930    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    0.7388   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.7470   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    0.6297   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    2.2542    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    3.2641    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    3.0317    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    2.2912    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -0.4085    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    0.7342   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    0.1863   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.3848   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -2.1923    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -2.7617    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -1.2714    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -2.7266   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -1.3467   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -2.3670   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.2598    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -1.3988    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -1.3940   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -0.4571    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.6094    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    1.6087   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -0.1844   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    0.8945   -1.2066 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
  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
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END


  Mrv0541 05061309212D          

 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  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  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>
MMDBc0047755

> <DATABASE_NAME>
MIME

> <SMILES>
CC1CCC2(O1)C(C)=CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3

> <INCHI_KEY>
GYUZHTWCNKINPY-UHFFFAOYSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.3132

> <EXACT_MASS>
194.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.592602191270988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.4502819229999995

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.219229363935523

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
59.99040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036823
     RDKit          3D
Theaspirane
 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0221    2.5300    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    1.3334    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.3516    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.2418    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -0.4675   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -0.9394   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.8281    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -1.8796   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    0.1655    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -0.3709    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.4930    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    0.7388   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.7470   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    0.6297   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    2.2542    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    3.2641    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    3.0317    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    2.2912    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -0.4085    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    0.7342   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    0.1863   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.3848   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -2.1923    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -2.7617    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -1.2714    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -2.7266   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -1.3467   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -2.3670   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.2598    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -1.3988    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -1.3940   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -0.4571    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.6094    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    1.6087   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -0.1844   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    0.8945   -1.2066 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
  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
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  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       2.370   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    HMDB0036823
HETATM    1  C1  UNL     1       0.022   2.530   1.099  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.758   1.333   0.593  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.085   1.352   0.587  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.956   0.242   0.115  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.162  -0.467  -0.965  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.883  -0.939  -0.307  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.295  -1.828   0.858  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.178  -1.880  -1.295  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.028   0.165   0.113  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.961  -0.371   1.178  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.251  -0.493   0.390  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.124   0.739  -0.478  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.116   0.747  -1.606  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.826   0.630  -0.930  1.00  0.00           O  
HETATM   15  H1  UNL     1       0.766   2.254   1.842  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.658   3.264   1.577  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.410   3.032   0.189  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.524   2.291   0.975  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.322  -0.409   0.900  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.854   0.734  -0.345  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.003   0.186  -1.816  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.737  -1.385  -1.221  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.355  -2.192   0.708  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.695  -2.762   0.898  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.315  -1.271   1.807  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.298  -2.727  -0.725  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.530  -1.347  -1.937  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.992  -2.367  -1.875  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.050   0.260   2.065  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.695  -1.399   1.489  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.230  -1.394  -0.246  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.144  -0.457   1.042  1.00  0.00           H  
HETATM   33  H19 UNL     1       2.334   1.609   0.151  1.00  0.00           H  
HETATM   34  H20 UNL     1       2.870   1.609  -2.255  1.00  0.00           H  
HETATM   35  H21 UNL     1       2.994  -0.184  -2.193  1.00  0.00           H  
HETATM   36  H22 UNL     1       4.119   0.894  -1.207  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    9
CONECT    3    4   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8    9
CONECT    7   23   24   25
CONECT    8   26   27   28
CONECT    9   10   14
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   14   33
CONECT   13   34   35   36
END

HMDB0036823
     RDKit          3D
Theaspirane
 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0221    2.5300    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    1.3334    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.3516    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.2418    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -0.4675   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -0.9394   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.8281    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -1.8796   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    0.1655    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -0.3709    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.4930    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    0.7388   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.7470   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    0.6297   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    2.2542    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    3.2641    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    3.0317    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    2.2912    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -0.4085    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    0.7342   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    0.1863   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.3848   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -2.1923    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -2.7617    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -1.2714    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -2.7266   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -1.3467   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -2.3670   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.2598    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -1.3988    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -1.3940   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -0.4571    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.6094    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    1.6087   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -0.1844   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    0.8945   -1.2066 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
  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
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END

Synonyms

Value	Source
1-Oxaspiro-2,6,10,10-tetramethyl[4.5]dec-6-ene	ChEBI
1-Oxaspiro-[4,5]-2,6,10,10-tetramethyl-6-decene	ChEBI
FEMA 3774	ChEBI
2,6,6,10-Tetramethyl-1-oxaspiro(4.5)dec-9-ene	MeSH
(+/-)-theaspirane	HMDB
1-oxaspiro-2,6,10,10-Tetramethyl(4.5)dec-6-ene	HMDB
2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]dec-6-ene	HMDB
2,6,10,10-Tetramethyl-1-oxaspiro(4.5)dec-6-ene	HMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene	HMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 9ci	HMDB
2,6,10,10-Tetramethyl-oxa-spiro-dec-6-ene	HMDB
6,9-Epoxy-4-megastigmene	HMDB
cis-Theaspirane	HMDB
Theaspirane a	HMDB
Theaspirane b	HMDB
Theaspirane is I	HMDB
Theaspirane is II	HMDB
Theaspirane, I	HMDB
Theaspirane, II	HMDB

Molecular Formula

C₁₃H₂₂O

Average Mass

194.3132

Monoisotopic Mass

194.167065326

IUPAC Name

2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene

Traditional Name

2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene

CAS Registry Number

Not Available

SMILES

CC1CCC2(O1)C(C)=CCCC2(C)C

InChI Identifier

InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3

InChI Key

GYUZHTWCNKINPY-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	0.032 g/L	ALOGPS
logP	4.29	ALOGPS
logP	3.45	ChemAxon
logS	-3.8	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	59.99 m³·mol⁻¹	ChemAxon
Polarizability	23.59 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	splash10-0079-2900000000-2bb3f9923b0079e6cd6a	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	splash10-0002-1900000000-51e382d753abc3960ba4	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-5900000000-760acb81cc639794979d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldl-9200000000-a2089cbe51cc1d7f302d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-e84c80ad2252bba16792	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-6ada400727fc5c863b4b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbi-3900000000-397f259370d23911c81c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-bb6971ce2781807265e3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6900000000-3a42b716d3f3705e38af	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9200000000-f5385e4c728494f4972d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-f4ac9f2710ef63610b81	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-82ca283a492052b65835	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-3f03637207802e999f02	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

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	Plant	Rubus idaeus	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant	Leaves	Rubus	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Leaves		FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Blood	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0036823

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015771

KNApSAcK ID

Not Available

Chemspider ID

55810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61953

PDB ID

Not Available

ChEBI ID

89598

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]
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 Theaspirane b (MMDBc0047755)

MOL for #<Metabolite:0x00007fecb88e7c20>

3D MOL for #<Metabolite:0x00007fecb88e7c20>

3D SDF for #<Metabolite:0x00007fecb88e7c20>

3D-SDF for #<Metabolite:0x00007fecb88e7c20>

PDB for #<Metabolite:0x00007fecb88e7c20>

3D PDB for #<Metabolite:0x00007fecb88e7c20>

SMILES for #<Metabolite:0x00007fecb88e7c20>

INCHI for #<Metabolite:0x00007fecb88e7c20>

Structure for #<Metabolite:0x00007fecb88e7c20>

3D Structure for #<Metabolite:0x00007fecb88e7c20>