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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:26:08 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039894

Secondary Accession Numbers

HMDB39894

Metabolite Identification

Common Name

(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside

Description

(1R,2R,4S)-p-Menthane-1,2,8-triol 8-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 (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside has been detected, but not quantified in, fats and oils and herbs and spices. This could make (1R,2R,4S)-p-menthane-1,2,8-triol 8-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside.

Structure

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

HMDB0039894
     RDKit          3D
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside
 54 55  0  0  0  0  0  0  0  0999 V2000
    3.5581    1.1337   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.9293   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.6814    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.4973   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -1.4470   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -0.7554    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.7356    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -2.7530   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -2.3741    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -1.0577    0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.4258   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.8874   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    1.5352   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    2.7648    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    3.4974    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.8089   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    0.8004   -1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -0.6244    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.7883    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -1.1711   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -0.8799   -1.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.3473    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.4528    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    2.0802   -0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    1.0915   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    2.0681   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    0.3066   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    2.4363    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -0.5553    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.8261   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -2.2714    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -1.9241   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -0.2867   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -3.3537   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -2.2259   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -3.4629   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.9827    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -2.1545    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -3.4716    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.5555   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    1.9612   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    3.4212    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    2.3921    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    3.4920   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    1.2910    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407    0.1506   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -1.1746   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.1001    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -2.2315   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.4506   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -0.0101    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.7209    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    2.2014    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    2.8947   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 51  1  0
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 24 54  1  0
M  END


  Mrv0541 02241210212D          

 24 25  0  0  0  0            999 V2000
    1.3797    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1902   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    0.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -3.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039894

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O8/c1-15(2,8-4-5-16(3,22)10(18)6-8)24-14-13(21)12(20)11(19)9(7-17)23-14/h8-14,17-22H,4-7H2,1-3H3

> <INCHI_KEY>
RPCUMNYZTIHHPA-UHFFFAOYSA-N

> <FORMULA>
C16H30O8

> <MOLECULAR_WEIGHT>
350.4046

> <EXACT_MASS>
350.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62034723451606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(3,4-dihydroxy-4-methylcyclohexyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.659023218666667

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.100446393431397

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197249329718503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836721787783

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
83.1458

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(3,4-dihydroxy-4-methylcyclohexyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039894
     RDKit          3D
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside
 54 55  0  0  0  0  0  0  0  0999 V2000
    3.5581    1.1337   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.9293   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.6814    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.4973   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -1.4470   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -0.7554    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.7356    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -2.7530   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -2.3741    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -1.0577    0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.4258   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7448   -0.6244    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.7883    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -1.1711   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -0.8799   -1.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.3473    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5505   -2.2315   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2640   -0.0101    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.7209    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    2.2014    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    2.8947   -0.9371 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
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 12 13  1  0
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 23  2  1  0
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  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.575   4.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.909   4.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.909   2.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.575   1.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.575   0.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.575  -1.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.242   2.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.242   4.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.090   4.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.566   6.027   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.115   0.232   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.585   6.027   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.036   0.232   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.052  -0.855   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.542  -0.466   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.627  -1.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.222  -3.054   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.729  -3.449   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.359  -2.354   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.950   1.020   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.115  -1.171   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.307  -4.147   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.326  -4.934   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.411  -6.027   0.000  0.00  0.00           O+0
CONECT    1    2    8   10   12                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   11   13                                             
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    1    7    9                                                  
CONECT    9    8                                                            
CONECT   10    1                                                            
CONECT   11    5                                                            
CONECT   12    1                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   23                                                  
CONECT   19   14   18                                                       
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   18   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0039894
HETATM    1  C1  UNL     1       3.558   1.134  -1.900  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.642   0.929  -0.415  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.762   1.681   0.017  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.954  -0.497  -0.114  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.807  -1.447  -0.187  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.475  -0.755   0.041  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.410  -1.736   0.480  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.320  -2.753  -0.638  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.834  -2.374   1.777  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.756  -1.058   0.686  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.350  -0.426  -0.365  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.483   0.887  -0.139  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.634   1.535  -0.343  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.648   2.765   0.568  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.806   3.497   0.423  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.909   0.809  -0.154  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.694   0.800  -1.328  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.745  -0.624   0.263  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.410  -0.788   1.585  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.640  -1.171  -0.651  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.014  -0.880  -1.946  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.702   0.347   1.053  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.435   1.453   0.328  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.528   2.080  -0.514  1.00  0.00           O  
HETATM   25  H1  UNL     1       2.548   1.092  -2.316  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.107   2.068  -2.221  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.139   0.307  -2.384  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.475   2.436   0.588  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.502  -0.555   0.862  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.719  -0.826  -0.875  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.987  -2.271   0.526  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.765  -1.924  -1.208  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.182  -0.287  -0.909  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.273  -3.354  -0.573  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.371  -2.226  -1.607  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.494  -3.463  -0.531  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.798  -1.983   2.157  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.080  -2.155   2.553  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.961  -3.472   1.690  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.761  -0.556  -1.313  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.635   1.961  -1.389  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.795   3.421   0.320  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.617   2.392   1.618  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.179   3.492  -0.489  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.567   1.291   0.622  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.441   0.151  -1.153  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.660  -1.175  -0.027  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.409   0.100   2.030  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.550  -2.231  -0.419  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.749  -1.451  -2.283  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.264  -0.010   1.939  1.00  0.00           H  
HETATM   52  H28 UNL     1       0.729   0.721   1.394  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.725   2.201   1.096  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.895   2.895  -0.937  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   23
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   22   33
CONECT    7    8    9   10
CONECT    8   34   35   36
CONECT    9   37   38   39
CONECT   10   11
CONECT   11   12   20   40
CONECT   12   13
CONECT   13   14   16   41
CONECT   14   15   42   43
CONECT   15   44
CONECT   16   17   18   45
CONECT   17   46
CONECT   18   19   20   47
CONECT   19   48
CONECT   20   21   49
CONECT   21   50
CONECT   22   23   51   52
CONECT   23   24   53
CONECT   24   54
END

HMDB0039894
     RDKit          3D
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside
 54 55  0  0  0  0  0  0  0  0999 V2000
    3.5581    1.1337   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.9293   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.6814    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.4973   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -1.4470   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -0.7554    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.7356    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -2.7530   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -2.3741    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -1.0577    0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.4258   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.8874   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    1.5352   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    2.7648    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    3.4974    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.8089   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    0.8004   -1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -0.6244    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.7883    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -1.1711   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -0.8799   -1.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.3473    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.4528    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    2.0802   -0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    1.0915   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    2.0681   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    0.3066   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    2.4363    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -0.5553    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.8261   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -2.2714    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -1.9241   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -0.2867   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -3.3537   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -2.2259   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -3.4629   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.9827    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -2.1545    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -3.4716    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.5555   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    1.9612   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    3.4212    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    2.3921    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    3.4920   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    1.2910    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407    0.1506   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -1.1746   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.1001    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -2.2315   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.4506   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -0.0101    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.7209    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    2.2014    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    2.8947   -0.9371 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 20 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₃₀O₈

Average Molecular Weight

350.4046

Monoisotopic Molecular Weight

350.194067936

IUPAC Name

2-{[2-(3,4-dihydroxy-4-methylcyclohexyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[2-(3,4-dihydroxy-4-methylcyclohexyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

378254-09-2

SMILES

CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O)C(O)C1

InChI Identifier

InChI=1S/C16H30O8/c1-15(2,8-4-5-16(3,22)10(18)6-8)24-14-13(21)12(20)11(19)9(7-17)23-14/h8-14,17-22H,4-7H2,1-3H3

InChI Key

RPCUMNYZTIHHPA-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
Monocyclic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Cyclohexanol
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039894)

Source

Endogenous

Endogenous (HMDB: HMDB0039894)

Plant

Plant (HMDB: HMDB0039894)

Exogenous

Food

Food (HMDB: HMDB0039894)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0039894)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039894)

Role

Biological role

Energy source (HMDB: HMDB0039894)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039894)

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	20.2 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.15 m³·mol⁻¹	ChemAxon
Polarizability	36.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	182.861	31661259
DarkChem	[M-H]-	178.399	31661259
DeepCCS	[M+H]+	180.796	30932474
DeepCCS	[M-H]-	178.438	30932474
DeepCCS	[M-2H]-	212.225	30932474
DeepCCS	[M+Na]+	187.545	30932474
AllCCS	[M+H]+	185.5	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.8	32859911
AllCCS	[M-H]-	183.4	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	184.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	1.65 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0833 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.97 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	200.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1473.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	188.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	85.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	315.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	379.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	176.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	634.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	168.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	948.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	340.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	288.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	147.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O)C(O)C1	2700.8	Standard polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O)C(O)C1	2840.7	Standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O)C(O)C1	2861.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TMS,isomer #1	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC1O	2869.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TMS,isomer #2	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC1O	2871.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TMS,isomer #3	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC1O	2840.9	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TMS,isomer #4	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC1O	2855.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TMS,isomer #5	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2881.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TMS,isomer #6	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O)CC1O[Si](C)(C)C	2818.0	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2824.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2791.5	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #11	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1O	2801.2	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #12	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC1O[Si](C)(C)C	2714.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #13	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2804.9	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #14	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC1O[Si](C)(C)C	2738.5	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #15	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2825.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #2	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC1O	2806.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #3	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC1O	2784.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #4	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC1O	2798.9	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #5	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC1O[Si](C)(C)C	2748.9	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #6	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2813.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #7	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1O	2792.6	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #8	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1O	2789.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TMS,isomer #9	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC1O[Si](C)(C)C	2744.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2759.4	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #10	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC1O[Si](C)(C)C	2693.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #11	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2766.6	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #12	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2773.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #13	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2770.4	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #14	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1O	2779.5	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #15	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1O[Si](C)(C)C	2696.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #16	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1O[Si](C)(C)C	2707.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #17	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2778.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #18	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2755.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #19	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1O[Si](C)(C)C	2707.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2757.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #20	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2771.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2760.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2755.9	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #5	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1O	2738.9	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #6	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1O	2727.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #7	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC1O[Si](C)(C)C	2694.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #8	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1O	2740.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TMS,isomer #9	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC1O[Si](C)(C)C	2680.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2710.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #10	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1O[Si](C)(C)C	2647.0	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #11	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2723.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #12	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2700.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #13	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2722.5	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #14	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1O[Si](C)(C)C	2660.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #15	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2710.4	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2700.4	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2711.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2713.0	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #5	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2698.0	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #6	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2703.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #7	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1O	2707.5	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #8	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1O[Si](C)(C)C	2648.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TMS,isomer #9	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1O[Si](C)(C)C	2635.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,5TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O)C1	2670.0	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,5TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2680.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,5TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2660.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,5TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2679.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,5TMS,isomer #5	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1O[Si](C)(C)C	2635.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,5TMS,isomer #6	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2682.6	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,6TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2698.2	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TBDMS,isomer #1	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC1O	3093.0	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TBDMS,isomer #2	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1O	3112.2	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TBDMS,isomer #3	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1O	3088.4	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TBDMS,isomer #4	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1O	3099.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3124.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,1TBDMS,isomer #6	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O)CC1O[Si](C)(C)C(C)(C)C	3053.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3265.2	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3266.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #11	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1O	3254.0	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #12	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1O[Si](C)(C)C(C)(C)C	3207.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #13	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3262.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #14	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3204.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #15	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3282.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #2	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1O	3239.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #3	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1O	3237.6	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #4	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1O	3226.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #5	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC1O[Si](C)(C)C(C)(C)C	3202.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #6	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3271.6	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #7	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1O	3242.0	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #8	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1O	3246.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,2TBDMS,isomer #9	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1O[Si](C)(C)C(C)(C)C	3216.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3422.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #10	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3357.4	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #11	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3420.5	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #12	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3424.0	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #13	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3442.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #14	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1O	3418.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #15	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1O[Si](C)(C)C(C)(C)C	3367.6	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #16	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3374.5	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #17	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3434.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #18	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3436.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #19	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3389.6	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3431.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #20	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3425.7	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3408.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3427.2	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #5	CC1(O)CCC(C(C)(C)OC2OC(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)C2O)CC1O	3415.1	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #6	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1O	3401.2	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #7	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1O[Si](C)(C)C(C)(C)C	3373.4	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #8	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1O	3423.6	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,3TBDMS,isomer #9	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1O[Si](C)(C)C(C)(C)C	3380.2	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #1	CC(C)(OC1OC(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)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3567.5	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #10	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3533.4	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #11	CC(C)(OC1OC(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)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3578.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #12	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3572.2	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #13	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3570.9	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #14	CC1(O)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3536.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #15	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3590.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #2	CC(C)(OC1OC(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)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3543.2	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3570.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #4	CC(C)(OC1OC(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)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)C1	3572.0	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #5	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3581.8	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #6	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3550.3	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #7	CC1(O)CCC(C(C)(C)OC2OC(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)C2O[Si](C)(C)C(C)(C)C)CC1O	3572.6	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #8	CC1(O)CCC(C(C)(C)OC2OC(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)C2O)CC1O[Si](C)(C)C(C)(C)C	3534.6	Semi standard non polar	33892256
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside,4TBDMS,isomer #9	CC1(O)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3509.5	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 - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-01x9-8598000000-51bb30154ff542267055	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-1251329000-5431d0be1675a2d2e049	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 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 - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 10V, Positive-QTOF	splash10-0fl9-0905000000-94754aaace18fefcaf9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 20V, Positive-QTOF	splash10-00dr-0900000000-4e838473223d5da072a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 40V, Positive-QTOF	splash10-00di-1900000000-d91a5b5e23853b980674	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 10V, Negative-QTOF	splash10-000b-1918000000-518c144e26193b8710df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 20V, Negative-QTOF	splash10-00kr-0901000000-e92a01340e9462f17f52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 40V, Negative-QTOF	splash10-00kr-3900000000-8ae6686b0816d8ad996d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 10V, Positive-QTOF	splash10-0udi-0907000000-6f6d70bc51778197dee5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 20V, Positive-QTOF	splash10-00di-3901000000-92cc73222f250e33eaad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 40V, Positive-QTOF	splash10-0007-9510000000-a21a66f29ceaf106d613	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 10V, Negative-QTOF	splash10-0002-0009000000-eab6f62172fd8a866fec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 20V, Negative-QTOF	splash10-000t-3129000000-1097ade505d44268ce1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside 40V, Negative-QTOF	splash10-052f-9021000000-a9ff89562706118ddd5d	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
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

FDB019554

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73809750

PDB ID

Not Available

ChEBI ID

168884

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 (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside (HMDB0039894)

MOL for HMDB0039894 ((1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside)

3D MOL for HMDB0039894 ((1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside)

3D SDF for HMDB0039894 ((1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside)

3D-SDF for HMDB0039894 ((1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside)

PDB for HMDB0039894 ((1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside)

3D PDB for HMDB0039894 ((1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside)

SMILES for HMDB0039894 ((1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside)

INCHI for HMDB0039894 ((1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside)

Structure for HMDB0039894 ((1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside)

3D Structure for HMDB0039894 ((1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra