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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:16 UTC

Update Date

2022-03-07 02:53:26 UTC

HMDB ID

HMDB0032699

Secondary Accession Numbers

HMDB32699

Metabolite Identification

Common Name

3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene

Description

3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene, also known as (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoic acid, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene.

Structure

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

HMDB0032699
     RDKit          3D
3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-tr...
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.9141    0.2852    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.5653    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.3264    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.5420   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    0.7421    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    0.5092    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    0.4449   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.1200    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.3643   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.4074   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -2.7133   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -3.6979   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -3.3848    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -4.4276    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.0729    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -1.0931    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    0.2250    0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    1.0765   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.6646   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    2.4880    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0993    3.1990   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4437    0.1298   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306382D          

 24 25  0  0  0  0            999 V2000
   -1.0425   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5531    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8154   -2.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -3.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
 12  2  1  0  0  0  0
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 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032699

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3

> <INCHI_KEY>
DBEFONQGRSUFQO-UHFFFAOYSA-N

> <FORMULA>
C19H26O5

> <MOLECULAR_WEIGHT>
334.4067

> <EXACT_MASS>
334.178023942

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.236620673688556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.464352070333335

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2536548724971475

> <JCHEM_POLAR_SURFACE_AREA>
65.13000000000001

> <JCHEM_REFRACTIVITY>
89.83709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032699
     RDKit          3D
3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-tr...
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.9141    0.2852    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.5653    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.3264    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.5420   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    0.7421    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    0.5092    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    0.4449   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.1200    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.3643   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.4074   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8136   -3.6979   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -3.3848    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -4.4276    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.0729    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -1.0931    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0450    1.0765   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.6646   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    2.4880    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    2.4996    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    3.1990   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1995    2.2444    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    2.4309   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7043    3.9612   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.1298   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -0.7981   -2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24  9  1  0
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 11 36  1  0
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 23 49  1  0
 23 50  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      -1.946  -4.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.532  -0.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.069  -3.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.949   0.912   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.721  -3.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.612  -5.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.486  -1.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.013  -3.162   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.993  -0.802   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.722  -5.646   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.573  -4.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.542  -1.605   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.476  -0.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.721  -4.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.529  -3.429   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.519  -2.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.026  -1.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.055  -5.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.056  -4.876   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.499   0.110   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.055  -7.186   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.389  -4.876   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.046  -6.056   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.036  -2.517   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6    1   14                                                       
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9   13   16                                                       
CONECT   10   19   22                                                       
CONECT   11   19   23                                                       
CONECT   12    2    3   17                                                  
CONECT   13    4    7    9                                                  
CONECT   14    5    6   18                                                  
CONECT   15    8   16   19                                                  
CONECT   16    9   15   24                                                  
CONECT   17   12   20   24                                                  
CONECT   18   14   21   22                                                  
CONECT   19   10   11   15   23                                             
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   10   18                                                       
CONECT   23   11   19                                                       
CONECT   24   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0032699
HETATM    1  C1  UNL     1       5.914   0.285   1.890  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.405   1.565   1.290  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.424   1.326   0.171  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.007   0.542  -0.964  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.174   0.742   0.679  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.035   0.509   1.899  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.140   0.445  -0.185  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.949  -0.120   0.359  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.052  -0.364  -0.779  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.042  -1.407  -0.445  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.885  -2.713  -0.852  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.814  -3.698  -0.538  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.935  -3.385   0.202  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.954  -4.428   0.556  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.085  -2.073   0.606  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.160  -1.093   0.293  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.310   0.225   0.699  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.045   1.077  -0.146  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.544   0.665  -1.220  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.216   2.488   0.270  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.944   2.500   1.618  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.099   3.199  -0.728  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.417  -0.280  -2.138  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.465   0.728  -1.517  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.721   0.563   2.609  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.166  -0.277   2.451  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.354  -0.373   1.099  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.275   2.127   0.914  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.866   2.131   2.077  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.167   2.346  -0.237  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.081   0.304  -0.810  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.490  -0.436  -1.087  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.972   1.103  -1.939  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.499   0.532   1.130  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.149  -1.104   0.827  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.010  -3.014  -1.443  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.680  -4.713  -0.861  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.974  -5.241  -0.196  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.987  -3.985   0.552  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.795  -4.795   1.589  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.966  -1.832   1.187  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.261   3.023   0.320  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.384   3.502   1.753  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.737   1.734   1.545  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.199   2.244   2.393  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.749   2.431  -1.216  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.535   3.702  -1.530  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.704   3.961  -0.214  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.444   0.130  -2.312  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.117  -0.798  -2.940  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    5   30
CONECT    4   31   32   33
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   34   35
CONECT    9   10   23   24
CONECT   10   11   11   16
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   15
CONECT   14   38   39   40
CONECT   15   16   16   41
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   22   42
CONECT   21   43   44   45
CONECT   22   46   47   48
CONECT   23   24   49   50
END

HMDB0032699
     RDKit          3D
3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-tr...
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.9141    0.2852    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.5653    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.3264    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.5420   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    0.7421    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    0.5092    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    0.4449   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.1200    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.3643   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.4074   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -2.7133   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -3.6979   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -3.3848    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -4.4276    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.0729    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -1.0931    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    0.2250    0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    1.0765   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.6646   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    2.4880    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    2.4996    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    3.1990   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -0.2799   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.7282   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208    0.5631    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.2774    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -0.3734    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753    2.1270    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.1309    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    2.3459   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.3036   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -0.4362   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    1.1032   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    0.5317    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.1040    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -3.0145   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -4.7126   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -5.2406   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871   -3.9849    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948   -4.7947    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -1.8316    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613    3.0232    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842    3.5020    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    1.7338    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    2.2444    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    2.4309   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    3.7024   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043    3.9612   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.1298   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -0.7981   -2.9401 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  9 23  1  0
 23 24  1  0
 24  9  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoic acid	HMDB

Chemical Formula

C₁₉H₂₆O₅

Average Molecular Weight

334.4067

Monoisotopic Molecular Weight

334.178023942

IUPAC Name

(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoate

Traditional Name

(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoate

CAS Registry Number

22518-07-6

SMILES

CCC(C)C(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1

InChI Identifier

InChI=1S/C19H26O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3

InChI Key

DBEFONQGRSUFQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Fatty acid ester
Toluene
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032699)
Cell membrane (HMDB: HMDB0032699)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032699)

Source

Endogenous

Endogenous (HMDB: HMDB0032699)

Exogenous

Food

Food (HMDB: HMDB0032699)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0032699)

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
Water Solubility	0.0096 g/L	ALOGPS
logP	4.13	ALOGPS
logP	4.46	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	89.84 m³·mol⁻¹	ChemAxon
Polarizability	36.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.009	31661259
DarkChem	[M-H]-	182.939	31661259
DeepCCS	[M+H]+	188.711	30932474
DeepCCS	[M-H]-	186.353	30932474
DeepCCS	[M-2H]-	220.492	30932474
DeepCCS	[M+Na]+	195.72	30932474
AllCCS	[M+H]+	179.7	32859911
AllCCS	[M+H-H2O]+	176.9	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.2	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene	CCC(C)C(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1	3085.3	Standard polar	33892256
3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene	CCC(C)C(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1	2210.2	Standard non polar	33892256
3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene	CCC(C)C(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1	2166.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-9321000000-b4b70148eb3762f68973	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 10V, Positive-QTOF	splash10-000i-9187000000-ad129e62a02bb3f3cd59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 20V, Positive-QTOF	splash10-00ad-9141000000-e70a2e7a70454c0a58b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 40V, Positive-QTOF	splash10-0a4i-9000000000-a75204728b469aa69064	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 10V, Negative-QTOF	splash10-053r-3927000000-f50324b9b3dc745ada59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 20V, Negative-QTOF	splash10-0kai-9523000000-4cbbc9b581fd3320f490	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 40V, Negative-QTOF	splash10-0aou-8900000000-47ca776a604bf58b7cf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 10V, Positive-QTOF	splash10-000i-0159000000-f8ea17d8bafc920dce91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 20V, Positive-QTOF	splash10-001l-9682000000-a90ff5cd5a6f78e042df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 40V, Positive-QTOF	splash10-0007-7911000000-bce5b1fb07e2adac8ae5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 10V, Negative-QTOF	splash10-001j-3896000000-8c80faee2ef75f820bcb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 20V, Negative-QTOF	splash10-001r-9421000000-893a2cf0cea623f6bec6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 40V, Negative-QTOF	splash10-05aj-9610000000-b084324ec8a69049c0ae	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB010656

KNApSAcK ID

Not Available

Chemspider ID

314387

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

354159

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene (HMDB0032699)

MOL for HMDB0032699 (3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene)

3D MOL for HMDB0032699 (3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene)

3D SDF for HMDB0032699 (3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene)

3D-SDF for HMDB0032699 (3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene)

PDB for HMDB0032699 (3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene)

3D PDB for HMDB0032699 (3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene)

SMILES for HMDB0032699 (3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene)

INCHI for HMDB0032699 (3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene)

Structure for HMDB0032699 (3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene)

3D Structure for HMDB0032699 (3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra