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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:47 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033110

Secondary Accession Numbers

HMDB33110

Metabolite Identification

Common Name

(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside

Description

(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside has been detected, but not quantified in, citrus and herbs and spices. This could make (1S,2S,4R)-1,8-epoxy-p-menthan-2-ol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside.

Structure

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

HMDB0033110
     RDKit          3D
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.8145    0.6278    1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    0.0945    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -0.1582   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -1.1000    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -1.0813   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -2.4894   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -0.7066   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    0.5344   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.1015   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    1.2960    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.0646    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -0.0326   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -0.1792    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    1.0388    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    1.1034   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    2.4945   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    2.9421    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    0.1114    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -0.2564   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.1431    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.9820    1.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -1.2786   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8979    2.5409   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  9  2  1  0
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 11  5  1  0
  1 24  1  0
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M  END

  Mrv0541 05061306552D          

 23 25  0  0  0  0            999 V2000
    1.8383   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4713   -2.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -4.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
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 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16  5  1  0  0  0  0
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 17  7  1  0  0  0  0
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 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
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 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033110

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3

> <INCHI_KEY>
NWZYTZHMCGWGOF-UHFFFAOYSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79290153196186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-({1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.4973196463333338

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200040028439993

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210432489407475

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083554678814

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
79.6357

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-({1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033110
     RDKit          3D
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.8145    0.6278    1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    0.0945    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -0.1582   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -1.1000    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -1.0813   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -2.4894   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -0.7066   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    0.5344   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.1015   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    1.2960    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.0646    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1377    1.0388    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    1.1034   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    2.4945   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    2.9421    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    0.1114    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -0.2564   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.1431    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.9820    1.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -1.2786   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -2.5517    0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    1.3229    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0085   -1.1006   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6613   -1.1665   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -3.1679    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 20 21  1  0
 20 22  1  0
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  9  2  1  0
 22 13  1  0
 11  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  6 30  1  0
  6 31  1  0
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  7 33  1  0
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  8 35  1  0
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 20 48  1  0
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 22 50  1  0
 23 51  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       3.431  -1.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.641  -2.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.966  -4.823   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.793  -0.213   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.250  -1.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.222  -2.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.276 -10.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.723  -1.886   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.480  -9.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.422  -3.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.019  -9.271   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.775  -7.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.991  -6.603   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.451  -6.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.101  -2.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.989  -3.283   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.508 -11.954   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.804 -10.596   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.315  -7.912   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.746  -5.262   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.305  -7.962   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.333  -5.295   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.386  -3.930   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5    8                                                       
CONECT    5    4   16                                                       
CONECT    6    8   10                                                       
CONECT    7    9   17                                                       
CONECT    8    4    6   15                                                  
CONECT    9    7   11   21                                                  
CONECT   10    6   16   22                                                  
CONECT   11    9   12   18                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   21   22                                                  
CONECT   15    1    2    8   23                                             
CONECT   16    3    5   10   23                                             
CONECT   17    7                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21    9   14                                                       
CONECT   22   10   14                                                       
CONECT   23   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0033110
HETATM    1  C1  UNL     1      -3.814   0.628   1.924  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.640   0.095   0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.039  -0.158  -0.052  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.971  -1.100   0.484  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.780  -1.081  -0.242  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.231  -2.489  -0.193  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.995  -0.707  -1.691  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.822   0.534  -1.755  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.932   1.101  -0.334  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.521   1.296   0.154  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.825  -0.065   0.355  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.319  -0.033  -0.296  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.529  -0.179   0.287  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.138   1.039   0.176  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.349   1.103  -0.426  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.952   2.495  -0.396  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.131   2.942   0.917  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.368   0.111   0.077  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.263  -0.256  -0.930  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.732  -1.143   0.607  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.403  -0.982   1.929  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.403  -1.279  -0.163  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.989  -2.552   0.171  1.00  0.00           O  
HETATM   24  H1  UNL     1      -4.688   1.323   1.883  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.949   1.189   2.269  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.112  -0.179   2.632  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.590  -0.729   0.724  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.978  -0.832  -0.942  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.575   0.777  -0.252  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.090  -3.178  -0.294  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.532  -2.712  -1.014  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.775  -2.707   0.808  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.394  -1.549  -2.295  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.988  -0.485  -2.114  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.845   0.348  -2.178  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.351   1.335  -2.360  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.418   2.087  -0.340  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.459   1.911   1.078  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.997   1.896  -0.631  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.839  -0.224   1.439  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.348  -0.331   1.395  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.199   0.855  -1.501  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.275   3.240  -0.877  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.898   2.541  -0.974  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.232   3.228   1.273  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.945   0.572   0.900  1.00  0.00           H  
HETATM   47  H24 UNL     1       5.009  -1.101  -1.380  1.00  0.00           H  
HETATM   48  H25 UNL     1       4.356  -2.008   0.379  1.00  0.00           H  
HETATM   49  H26 UNL     1       3.882  -0.256   2.389  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.661  -1.167  -1.234  1.00  0.00           H  
HETATM   51  H28 UNL     1       2.769  -3.168   0.165  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    9
CONECT    3   27   28   29
CONECT    4    5
CONECT    5    6    7   11
CONECT    6   30   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37
CONECT   10   11   38   39
CONECT   11   12   40
CONECT   12   13
CONECT   13   14   22   41
CONECT   14   15
CONECT   15   16   18   42
CONECT   16   17   43   44
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   50
CONECT   23   51
END

HMDB0033110
     RDKit          3D
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.8145    0.6278    1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    0.0945    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -0.1582   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -1.1000    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -1.0813   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -2.4894   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -0.7066   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    0.5344   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.1015   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    1.2960    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.0646    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -0.0326   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -0.1792    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    1.0388    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    1.1034   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    2.4945   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    2.9421    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    0.1114    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -0.2564   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.1431    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.9820    1.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -1.2786   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -2.5517    0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    1.3229    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487    1.1894    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -0.1786    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902   -0.7290    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -0.8317   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    0.7775   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -3.1783   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -2.7125   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -2.7068    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.5485   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.4849   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445    0.3478   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    1.3350   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    2.0869   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    1.9114    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    1.8962   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -0.2237    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -0.3306    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.8553   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    3.2400   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    2.5409   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.2275    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    0.5720    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -1.1006   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -2.0084    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -0.2557    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -1.1665   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -3.1679    0.1653 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  9  2  1  0
 22 13  1  0
 11  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-(1R,2R,4S)-2-Hydroxy-1,8-cineole beta-D-glucopyranoside	HMDB
(1R,2R,4S)-2-Hydroxy-1,8-cineole beta-D-glucopyranoside	HMDB

Chemical Formula

C₁₆H₂₈O₇

Average Molecular Weight

332.3893

Monoisotopic Molecular Weight

332.18350325

IUPAC Name

2-(hydroxymethyl)-6-({1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-({1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)oxane-3,4,5-triol

CAS Registry Number

155836-26-3

SMILES

CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3

InChI Key

NWZYTZHMCGWGOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0033110)

Food

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Endogenous (HMDB: HMDB0033110)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 - 86 °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	26.9 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-0.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.64 m³·mol⁻¹	ChemAxon
Polarizability	34.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	176.732	31661259
DarkChem	[M-H]-	173.395	31661259
DeepCCS	[M+H]+	177.308	30932474
DeepCCS	[M-H]-	174.95	30932474
DeepCCS	[M-2H]-	208.353	30932474
DeepCCS	[M+Na]+	183.58	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	183.8	32859911
AllCCS	[M+Na]+	184.6	32859911
AllCCS	[M-H]-	180.1	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	180.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O	2319.8	Standard polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O	2453.4	Standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O	2632.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,1TMS,isomer #1	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2556.5	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,1TMS,isomer #2	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2539.7	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,1TMS,isomer #3	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2538.5	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,1TMS,isomer #4	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2535.3	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TMS,isomer #1	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2549.8	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TMS,isomer #2	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2535.0	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TMS,isomer #3	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2531.4	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TMS,isomer #4	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2519.8	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TMS,isomer #5	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2531.4	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TMS,isomer #6	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2533.1	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,3TMS,isomer #1	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2527.0	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,3TMS,isomer #2	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2523.6	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,3TMS,isomer #3	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2507.8	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,3TMS,isomer #4	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2492.6	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,4TMS,isomer #1	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2490.6	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,1TBDMS,isomer #1	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2801.9	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,1TBDMS,isomer #2	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2782.3	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,1TBDMS,isomer #3	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2782.7	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,1TBDMS,isomer #4	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2777.8	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TBDMS,isomer #1	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3014.1	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TBDMS,isomer #2	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3003.7	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TBDMS,isomer #3	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3003.2	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TBDMS,isomer #4	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3007.4	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TBDMS,isomer #5	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3017.0	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TBDMS,isomer #6	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3014.3	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,3TBDMS,isomer #1	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3222.5	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,3TBDMS,isomer #2	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3226.1	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,3TBDMS,isomer #3	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3206.5	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,3TBDMS,isomer #4	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3223.9	Semi standard non polar	33892256
(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,4TBDMS,isomer #1	CC1(C)OC2(C)CCC1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3419.7	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 - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-084i-9334000000-672d9da91f6837e0b1b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-1111139000-8ec6fdf0dc7f74a68304	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside GC-MS ("(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TBDMS,#4" 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 - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 10V, Negative-QTOF	splash10-00lr-2918000000-64361f5bea9195293075	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 20V, Negative-QTOF	splash10-014i-1901000000-eec885ab62e981d41027	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 40V, Negative-QTOF	splash10-0uxr-3900000000-c4634071bcb4229d7b5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 10V, Negative-QTOF	splash10-001i-0009000000-f4dfcd848b7c9cd0e4da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 20V, Negative-QTOF	splash10-001i-3219000000-ce24a009d3014742c5c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 40V, Negative-QTOF	splash10-0a4l-9221000000-602a19ce057b453de52f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 10V, Positive-QTOF	splash10-00e9-0905000000-96db44753536945a499a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 20V, Positive-QTOF	splash10-00di-0900000000-57e13f5f6a7653027f17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 40V, Positive-QTOF	splash10-0uk9-1900000000-872b5e4ca5d07442611f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 10V, Positive-QTOF	splash10-001i-0309000000-fbc5557d3e29ea3c0c44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 20V, Positive-QTOF	splash10-0ff0-0915000000-73725417c22c877653de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 40V, Positive-QTOF	splash10-08n9-5920000000-02a8df22ad4e889cd4b1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB011111

KNApSAcK ID

C00031459

Chemspider ID

74886392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73815050

PDB ID

Not Available

ChEBI ID

174502

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 (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside (HMDB0033110)

MOL for HMDB0033110 ((1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside)

3D MOL for HMDB0033110 ((1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside)

3D SDF for HMDB0033110 ((1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside)

3D-SDF for HMDB0033110 ((1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside)

PDB for HMDB0033110 ((1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside)

3D PDB for HMDB0033110 ((1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside)

SMILES for HMDB0033110 ((1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside)

INCHI for HMDB0033110 ((1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside)

Structure for HMDB0033110 ((1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside)

3D Structure for HMDB0033110 ((1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra