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Showing metabocard for 1,4-Epidioxy-p-mentha-2,8-diene (HMDB0036878)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:03:37 UTC
Update Date2023-02-21 17:25:29 UTC
HMDB IDHMDB0036878
Secondary Accession Numbers
  • HMDB36878
Metabolite Identification
Common Name1,4-Epidioxy-p-mentha-2,8-diene
Description1,4-Epidioxy-p-mentha-2,8-diene belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. 1,4-Epidioxy-p-mentha-2,8-diene has been detected, but not quantified in, herbs and spices and parsleys (Petroselinum crispum). This could make 1,4-epidioxy-p-mentha-2,8-diene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4-Epidioxy-p-mentha-2,8-diene.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

  Mrv0541 02241219272D          

 12 13  0  0  0  0            999 V2000
    0.3001    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

HMDB0036878
     RDKit          3D
1,4-Epidioxy-p-mentha-2,8-diene
 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.5777    0.6643   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    0.1220   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -0.5088    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.1293   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.8541    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.1142    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.3329    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    0.5351    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.1277    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -1.2573   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    0.6506   -1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    0.8571   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.6477   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    1.1223   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.5677    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -1.5503    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    0.0338    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    1.1176    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    1.7802    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.3059    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    0.8201   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -0.4122    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.2926    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.8318   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.5410   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.9977    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 10  4  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

  Mrv0541 02241219272D          

 12 13  0  0  0  0            999 V2000
    0.3001    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036878

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C12CCC(C)(OO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3

> <INCHI_KEY>
RWPXEQVVWFZXTC-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.25910776480203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.3686978449999994

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.895058336936813

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
47.29730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

HMDB0036878
     RDKit          3D
1,4-Epidioxy-p-mentha-2,8-diene
 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.5777    0.6643   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    0.1220   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -0.5088    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.1293   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.8541    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.1142    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.3329    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    0.5351    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.1277    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -1.2573   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    0.6506   -1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    0.8571   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.6477   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    1.1223   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.5677    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -1.5503    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    0.0338    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    1.1176    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    1.7802    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.3059    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    0.8201   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -0.4122    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.2926    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.8318   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.5410   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.9977    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 10  4  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

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       0.560   1.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.640   0.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.880  -0.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.560  -1.401   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.921  -0.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.921   0.840   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.522   1.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.961   1.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.401  -0.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.522  -1.561   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.159   0.360   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.960  -0.440   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7   12                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

COMPND    HMDB0036878
HETATM    1  C1  UNL     1      -2.578   0.664  -1.621  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.050   0.122  -0.528  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.948  -0.509   0.469  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.610   0.129  -0.280  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.249   0.854   0.998  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.064   1.114   1.064  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.832   0.333   0.022  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.298   0.535   0.155  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.416  -1.128   0.250  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.010  -1.257  -0.301  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.355   0.651  -1.259  1.00  0.00           O  
HETATM   12  O2  UNL     1       0.072   0.857  -1.286  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.669   0.648  -1.788  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.907   1.122  -2.341  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.449  -0.568   1.478  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.198  -1.550   0.163  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.888   0.034   0.622  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.962   1.118   1.743  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.520   1.780   1.754  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.482   1.306   0.948  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.793   0.820  -0.811  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.746  -0.412   0.548  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.334  -1.293   1.351  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.123  -1.832  -0.193  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.060  -1.541  -1.393  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.598  -1.998   0.236  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5   10   12
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    9   11
CONECT    8   20   21   22
CONECT    9   10   23   24
CONECT   10   25   26
CONECT   11   12
END
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SMILES for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

CC(=C)C12CCC(C)(OO1)C=C2
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INCHI for HMDB0036878 (1,4-Epidioxy-p-mentha-2,8-diene)

InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-4-(1-methylethenyl)-2,3-dioxabicyclo[2.2.2]oct-5-eneHMDB
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
Traditional Name1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
CAS Registry Number120749-17-9
SMILES
CC(=C)C12CCC(C)(OO1)C=C2
InChI Identifier
InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3
InChI KeyRWPXEQVVWFZXTC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,2-dioxanes
Direct Parent1,2-dioxanes
Alternative Parents
Substituents
  • Ortho-dioxane
  • Dialkyl peroxide
  • Oxacycle
  • 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 Solubility57.47 mg/L @ 25 °C (est)The Good Scents Company Information System
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 IDFDB015836
KNApSAcK IDC00010819
Chemspider ID35014291
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14414153
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1636831
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.. .