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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:03:23 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041376

Secondary Accession Numbers

HMDB41376

Metabolite Identification

Common Name

exo,exo-1,8-Epoxy-p-menthane-2,6-diol

Description

exo,exo-1,8-Epoxy-p-menthane-2,6-diol, also known as 2,6-dihydroxycineol, belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. exo,exo-1,8-Epoxy-p-menthane-2,6-diol has been detected, but not quantified in, herbs and spices. This could make exo,exo-1,8-epoxy-p-menthane-2,6-diol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on exo,exo-1,8-Epoxy-p-menthane-2,6-diol.

Structure

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

HMDB0041376
     RDKit          3D
exo,exo-1,8-Epoxy-p-menthane-2,6-diol
 31 32  0  0  0  0  0  0  0  0999 V2000
    2.2763   -1.2595    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -0.1348    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    1.0039    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -0.5071    1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -0.2442    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.6334    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    1.2065    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    2.0266    1.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    1.6409   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    0.3908   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.6154   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.0230   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -2.3725   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -2.1288   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.8259   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -1.5546    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.7032    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    1.4890    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.5918    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -0.3256    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.0614    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -1.6998    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.2412   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.7814    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    2.3679   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    2.1511   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.6539   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.4962   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -0.1642   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.6149   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -2.5869   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  2  1  0
 12  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
M  END

HMDB0041376
     RDKit          3D
exo,exo-1,8-Epoxy-p-menthane-2,6-diol
 31 32  0  0  0  0  0  0  0  0999 V2000
    2.2763   -1.2595    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -0.1348    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    1.0039    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -0.5071    1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -0.2442    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.6334    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    1.2065    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    2.0266    1.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    1.6409   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    0.3908   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.6154   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.0230   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -2.3725   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -2.1288   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.8259   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -1.5546    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.7032    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    1.4890    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.5918    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -0.3256    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.0614    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -1.6998    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.2412   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.7814    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    2.3679   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    2.1511   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.6539   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.4962   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -0.1642   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.6149   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -2.5869   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  2  1  0
 12  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  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       3.603  -1.875   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.063  -0.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.314  -1.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.225  -3.883   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.122  -3.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.757  -3.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.030  -2.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.844  -2.469   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.011  -1.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.496  -1.863   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.358  -1.761   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.132  -2.801   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.565  -0.228   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    4    5    9                                                  
CONECT    7    4   10   11                                                  
CONECT    8    5   10   12                                                  
CONECT    9    1    2    6   13                                             
CONECT   10    3    7    8   13                                             
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0041376
HETATM    1  C1  UNL     1       2.276  -1.259   0.087  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.289  -0.135   0.214  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.997   1.004   0.946  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.215  -0.507   1.011  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.010  -0.244   0.426  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.076  -0.633   1.451  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.198   1.206   0.061  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.446   2.027   1.125  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.032   1.641  -0.795  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.806   0.391  -1.100  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.089  -0.615  -1.795  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.205  -1.023  -0.873  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.313  -2.373  -0.677  1.00  0.00           O  
HETATM   14  H1  UNL     1       1.899  -2.129  -0.469  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.199  -0.826  -0.375  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.562  -1.555   1.128  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.434   1.703   0.205  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.327   1.489   1.674  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.849   0.592   1.537  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.063  -0.326   1.100  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.817  -0.061   2.372  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.994  -1.700   1.717  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.103   1.241  -0.612  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.037   1.781   1.971  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.549   2.368  -0.208  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.348   2.151  -1.720  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.672   0.654  -1.730  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.540  -1.496  -2.039  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.448  -0.164  -2.743  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.150  -0.615  -1.318  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.287  -2.587  -0.571  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   10
CONECT    3   17   18   19
CONECT    4    5
CONECT    5    6    7   12
CONECT    6   20   21   22
CONECT    7    8    9   23
CONECT    8   24
CONECT    9   10   25   26
CONECT   10   11   27
CONECT   11   12   28   29
CONECT   12   13   30
CONECT   13   31
END

HMDB0041376
     RDKit          3D
exo,exo-1,8-Epoxy-p-menthane-2,6-diol
 31 32  0  0  0  0  0  0  0  0999 V2000
    2.2763   -1.2595    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -0.1348    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    1.0039    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -0.5071    1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -0.2442    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.6334    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    1.2065    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    2.0266    1.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    1.6409   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    0.3908   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.6154   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.0230   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -2.3725   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -2.1288   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.8259   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -1.5546    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.7032    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    1.4890    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.5918    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -0.3256    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.0614    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -1.6998    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.2412   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.7814    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    2.3679   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    2.1511   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.6539   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.4962   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -0.1642   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.6149   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -2.5869   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  2  1  0
 12  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,6-Dihydroxycineol	Kegg
1,8-Epoxy-P-menthane-2,6-diol	HMDB
exo,exo-Form	HMDB
Clesidren	MeSH, HMDB
1,8-Epoxy-1-methyl-4-isopropylcyclohexane-2,6-diol	MeSH, HMDB

Chemical Formula

C₁₀H₁₈O₃

Average Molecular Weight

186.2481

Monoisotopic Molecular Weight

186.125594442

IUPAC Name

1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

Traditional Name

epomediol

CAS Registry Number

38223-98-2

SMILES

CC1(C)OC2(C)C(O)CC1CC2O

InChI Identifier

InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3

InChI Key

JSNQSLSBBZFGBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

oxanes (CHEBI:81225 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041376)
Cytoplasm (HMDB: HMDB0041376)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041376)

Source

Exogenous

Food

Food (HMDB: HMDB0041376)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041376)

Not Available

Nutrient (HMDB: HMDB0041376)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041376)

Emulsifier (HMDB: HMDB0041376)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	164 - 165 °C	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	79.2 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.2	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	48.58 m³·mol⁻¹	ChemAxon
Polarizability	20.1 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]+	141.144	31661259
DarkChem	[M-H]-	138.521	31661259
DeepCCS	[M+H]+	140.288	30932474
DeepCCS	[M-H]-	137.008	30932474
DeepCCS	[M-2H]-	173.85	30932474
DeepCCS	[M+Na]+	149.388	30932474
AllCCS	[M+H]+	141.9	32859911
AllCCS	[M+H-H2O]+	137.7	32859911
AllCCS	[M+NH4]+	145.7	32859911
AllCCS	[M+Na]+	146.9	32859911
AllCCS	[M-H]-	144.7	32859911
AllCCS	[M+Na-2H]-	145.5	32859911
AllCCS	[M+HCOO]-	146.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
exo,exo-1,8-Epoxy-p-menthane-2,6-diol	CC1(C)OC2(C)C(O)CC1CC2O	2420.4	Standard polar	33892256
exo,exo-1,8-Epoxy-p-menthane-2,6-diol	CC1(C)OC2(C)C(O)CC1CC2O	1400.1	Standard non polar	33892256
exo,exo-1,8-Epoxy-p-menthane-2,6-diol	CC1(C)OC2(C)C(O)CC1CC2O	1402.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
exo,exo-1,8-Epoxy-p-menthane-2,6-diol,1TMS,isomer #1	CC1(C)OC2(C)C(O)CC1CC2O[Si](C)(C)C	1511.7	Semi standard non polar	33892256
exo,exo-1,8-Epoxy-p-menthane-2,6-diol,2TMS,isomer #1	CC1(C)OC2(C)C(O[Si](C)(C)C)CC1CC2O[Si](C)(C)C	1534.2	Semi standard non polar	33892256
exo,exo-1,8-Epoxy-p-menthane-2,6-diol,1TBDMS,isomer #1	CC1(C)OC2(C)C(O)CC1CC2O[Si](C)(C)C(C)(C)C	1742.9	Semi standard non polar	33892256
exo,exo-1,8-Epoxy-p-menthane-2,6-diol,2TBDMS,isomer #1	CC1(C)OC2(C)C(O[Si](C)(C)C(C)(C)C)CC1CC2O[Si](C)(C)C(C)(C)C	1997.7	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 - exo,exo-1,8-Epoxy-p-menthane-2,6-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-5900000000-602783e07b02b36cc0d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol GC-MS (2 TMS) - 70eV, Positive	splash10-00tu-9112000000-fb85f42cb8c838dd1788	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol GC-MS ("exo,exo-1,8-Epoxy-p-menthane-2,6-diol,2TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 10V, Positive-QTOF	splash10-000i-0900000000-d942142323e888ae352d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 20V, Positive-QTOF	splash10-000i-0900000000-99e4a0fd5a5529426e19	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 40V, Positive-QTOF	splash10-0uxr-0900000000-78cd162496729358b3e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 10V, Negative-QTOF	splash10-000i-0900000000-99f490c047aedc337f35	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 20V, Negative-QTOF	splash10-000i-0900000000-6db9b97915824d3bd4f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 40V, Negative-QTOF	splash10-014r-0900000000-a703e968f30c879bc856	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 10V, Negative-QTOF	splash10-000i-0900000000-822190e00cd01cf01d8e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 20V, Negative-QTOF	splash10-000i-0900000000-822190e00cd01cf01d8e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 40V, Negative-QTOF	splash10-00kr-0900000000-78d379b659b92399ed40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 10V, Positive-QTOF	splash10-000i-0900000000-b483467098b9f2213784	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 20V, Positive-QTOF	splash10-000i-0900000000-b483467098b9f2213784	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - exo,exo-1,8-Epoxy-p-menthane-2,6-diol 40V, Positive-QTOF	splash10-00kr-0900000000-c1e93128669aa2d08a95	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB021306

KNApSAcK ID

Not Available

Chemspider ID

102967

KEGG Compound ID

C17620

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115056

PDB ID

Not Available

ChEBI ID

81225

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 exo,exo-1,8-Epoxy-p-menthane-2,6-diol (HMDB0041376)

MOL for HMDB0041376 (exo,exo-1,8-Epoxy-p-menthane-2,6-diol)

3D MOL for HMDB0041376 (exo,exo-1,8-Epoxy-p-menthane-2,6-diol)

3D SDF for HMDB0041376 (exo,exo-1,8-Epoxy-p-menthane-2,6-diol)

3D-SDF for HMDB0041376 (exo,exo-1,8-Epoxy-p-menthane-2,6-diol)

PDB for HMDB0041376 (exo,exo-1,8-Epoxy-p-menthane-2,6-diol)

3D PDB for HMDB0041376 (exo,exo-1,8-Epoxy-p-menthane-2,6-diol)

SMILES for HMDB0041376 (exo,exo-1,8-Epoxy-p-menthane-2,6-diol)

INCHI for HMDB0041376 (exo,exo-1,8-Epoxy-p-menthane-2,6-diol)

Structure for HMDB0041376 (exo,exo-1,8-Epoxy-p-menthane-2,6-diol)

3D Structure for HMDB0041376 (exo,exo-1,8-Epoxy-p-menthane-2,6-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra