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Showing metabocard for 6,8-Epoxy-p-menthane (HMDB0037019)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:15:44 UTC
Update Date2022-03-07 02:55:09 UTC
HMDB IDHMDB0037019
Secondary Accession Numbers
  • HMDB37019
Metabolite Identification
Common Name6,8-Epoxy-p-menthane
Description6,8-Epoxy-p-menthane belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 6,8-Epoxy-p-menthane has been detected, but not quantified in, a few different foods, such as caraways (Carum carvi), fats and oils, and herbs and spices. This could make 6,8-epoxy-p-menthane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6,8-Epoxy-p-menthane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037019 (6,8-Epoxy-p-menthane)

  Mrv0541 02241215042D          

 11 12  0  0  0  0            999 V2000
   -1.0116   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037019 (6,8-Epoxy-p-menthane)

HMDB0037019
     RDKit          3D
6,8-Epoxy-p-menthane
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9763    0.9814    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.0831    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -1.0656   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -1.5296   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -0.4460   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.8401   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.9386    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    0.3757    1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -0.0138    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.1535   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -1.1304    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    0.8164   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    2.0103    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    0.7056    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -0.2745    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -1.9425    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.9173   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.9061    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -2.4335   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -0.6369   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    1.6994   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    0.7297   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    1.9780    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.9599    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    1.2695   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    2.0833    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -1.6464   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -1.8919    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -0.7901    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
  9  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0037019 (6,8-Epoxy-p-menthane)

  Mrv0541 02241215042D          

 11 12  0  0  0  0            999 V2000
   -1.0116   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037019

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2CC1OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
MGRKVRJGCZXQGW-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.524949453010933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.432815764333333

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.188051263517859

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
45.69429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037019 (6,8-Epoxy-p-menthane)

HMDB0037019
     RDKit          3D
6,8-Epoxy-p-menthane
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9763    0.9814    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.0831    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -1.0656   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -1.5296   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -0.4460   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.8401   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.9386    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    0.3757    1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -0.0138    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.1535   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -1.1304    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    0.8164   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    2.0103    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    0.7056    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -0.2745    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -1.9425    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.9173   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.9061    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -2.4335   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -0.6369   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    1.6994   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    0.7297   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    1.9780    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.9599    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    1.2695   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    2.0833    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -1.6464   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -1.8919    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -0.7901    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
  9  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0037019 (6,8-Epoxy-p-menthane)

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      -1.888  -3.021   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.831  -1.964   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.679  -2.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.888  -1.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.284   0.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.226  -0.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.133  -0.453   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.133   1.058   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.736   2.418   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.376   1.663   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.226   3.021   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7   10                                                       
CONECT    9   10                                                            
CONECT   10    5    8    9   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0037019 (6,8-Epoxy-p-menthane)

COMPND    HMDB0037019
HETATM    1  C1  UNL     1       2.976   0.981   0.295  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.775   0.083   0.580  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.689  -1.066  -0.365  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.237  -1.530  -0.503  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.677  -0.446  -0.949  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.155   0.840  -1.046  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.507   0.939   0.441  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.539   0.376   1.137  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.520  -0.014   0.261  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.421   1.153  -0.123  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.380  -1.130   0.715  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.271   0.816  -0.762  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.675   2.010   0.508  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.848   0.706   0.931  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.888  -0.274   1.605  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.217  -1.942   0.114  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.176  -0.917  -1.330  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.033  -1.906   0.527  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.191  -2.433  -1.149  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.268  -0.637  -1.829  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.446   1.699  -1.346  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.025   0.730  -1.682  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.680   1.978   0.752  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.484   0.960   0.182  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.437   1.269  -1.226  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.122   2.083   0.406  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.780  -1.646  -0.206  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.909  -1.892   1.329  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.294  -0.790   1.257  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    7   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    9   20
CONECT    6    7   21   22
CONECT    7    8   23
CONECT    8    9
CONECT    9   10   11
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0037019 (6,8-Epoxy-p-menthane)

CC1CCC2CC1OC2(C)C
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INCHI for HMDB0037019 (6,8-Epoxy-p-menthane)

InChI=1S/C10H18O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,7,7-Trimethyl-6-oxabicyclo[3.2.1]octaneHMDB
DihydropinolHMDB
ZalcitabineHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane
Traditional Name4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane
CAS Registry Number5718-77-4
SMILES
CC1CCC2CC1OC2(C)C
InChI Identifier
InChI=1S/C10H18O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3
InChI KeyMGRKVRJGCZXQGW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015999
KNApSAcK IDNot Available
Chemspider ID35014349
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14021140
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .