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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:32 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033067

Secondary Accession Numbers

HMDB33067

Metabolite Identification

Common Name

(-)-erythro-Anethole glycol 2-glucoside

Description

(-)-erythro-Anethole glycol 2-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 (-)-erythro-Anethole glycol 2-glucoside has been detected, but not quantified in, herbs and spices. This could make (-)-erythro-anethole glycol 2-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (-)-erythro-Anethole glycol 2-glucoside.

Structure

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

HMDB0033067
     RDKit          3D
(-)-erythro-Anethole glycol 2-glucoside
 48 49  0  0  0  0  0  0  0  0999 V2000
    7.6210   -0.2066    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -0.5689   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -0.4193   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    0.0967    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    0.2562    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.0983    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.0811    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -0.3984    2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.6074   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -2.1061   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.3559    0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    0.3427   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -0.4380   -1.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.5556   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -1.4640   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938   -0.8958   -2.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.8222   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    1.2866   -1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    1.7030    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    1.2903    1.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    1.6818   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    2.6598   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -0.6129   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -0.7738   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166   -0.8243    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2613    0.1821    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -0.1681   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -2.5745    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.4687   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6784   -0.9334    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -1.4843   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -2.4908   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -0.7434   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    0.7884    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651    2.2553   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    2.7358    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    0.5662    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    2.0212    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    3.5269   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -0.9112   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -1.1797   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
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M  END


  Mrv0541 05061306582D          

 24 25  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
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 17  7  1  0  0  0  0
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 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
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 22 10  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033067

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(O)C(C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3

> <INCHI_KEY>
JYWSARFDLXXOHT-UHFFFAOYSA-N

> <FORMULA>
C16H24O8

> <MOLECULAR_WEIGHT>
344.357

> <EXACT_MASS>
344.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.42830520484359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.9363707800000001

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.043207234467406

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.188325704109582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553506436

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
82.13170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033067
     RDKit          3D
(-)-erythro-Anethole glycol 2-glucoside
 48 49  0  0  0  0  0  0  0  0999 V2000
    7.6210   -0.2066    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -0.5689   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -0.4193   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    0.0967    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    0.2562    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.0983    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.0811    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -0.3984    2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.6074   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -2.1061   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.3559    0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    0.3427   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -0.4380   -1.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.5556   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -1.4640   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938   -0.8958   -2.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.8222   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    1.2866   -1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    1.7030    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    1.2903    1.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    1.6818   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    2.6598   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -0.6129   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -0.7738   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166   -0.8243    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    0.8411    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -0.1482   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    0.3811    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.6682    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    1.1559    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6784   -0.9334    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6108   -2.4908   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -0.7434   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8905    0.5662    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    2.0212    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    3.5269   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -0.9112   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -1.1797   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 24  3  1  0
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 10 35  1  0
 12 36  1  0
 14 37  1  0
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 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   22                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7   11   17                                                       
CONECT    8    1   12   23                                                  
CONECT    9    3    4   12                                                  
CONECT   10    5    6   22                                                  
CONECT   11    7   13   24                                                  
CONECT   12    8    9   18                                                  
CONECT   13   11   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   23   24                                                  
CONECT   17    7                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    2   10                                                       
CONECT   23    8   16                                                       
CONECT   24   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0033067
HETATM    1  C1  UNL     1       7.621  -0.207   0.344  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.601  -0.569  -0.544  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.251  -0.419  -0.217  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.883   0.097   1.007  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.561   0.256   1.358  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.530  -0.098   0.488  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.117   0.081   0.891  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.906  -0.398   2.202  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.162  -0.607  -0.060  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.339  -2.106  -0.065  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.171  -0.356   0.328  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.860   0.343  -0.660  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.890  -0.438  -1.145  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.957  -0.556  -0.278  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.986  -1.464  -0.924  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.394  -0.896  -2.126  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.589   0.822  -0.189  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.675   1.287  -1.522  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.612   1.703   0.533  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.552   1.290   1.864  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.292   1.682  -0.150  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.280   2.660  -1.160  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.901  -0.613  -0.732  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.245  -0.774  -1.086  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.617  -0.824   1.269  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.384   0.841   0.693  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.607  -0.148  -0.121  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.676   0.381   1.705  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.295   0.668   2.336  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.849   1.156   0.930  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.261   0.182   2.694  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.319  -0.168  -1.086  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.405  -2.575   0.642  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.038  -2.469  -1.075  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.356  -2.427   0.226  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.153   0.512  -1.498  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.678  -0.933   0.721  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.870  -1.484  -0.228  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.611  -2.491  -1.024  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.601  -0.743  -2.693  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.585   0.788   0.277  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.565   2.255  -1.572  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.020   2.736   0.538  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.890   0.566   2.002  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.519   2.021   0.591  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.035   3.527  -0.776  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.150  -0.911  -1.457  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.522  -1.180  -2.049  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8    9   30
CONECT    8   31
CONECT    9   10   11   32
CONECT   10   33   34   35
CONECT   11   12
CONECT   12   13   21   36
CONECT   13   14
CONECT   14   15   17   37
CONECT   15   16   38   39
CONECT   16   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   21   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   46
CONECT   23   24   24   47
CONECT   24   48
END

HMDB0033067
     RDKit          3D
(-)-erythro-Anethole glycol 2-glucoside
 48 49  0  0  0  0  0  0  0  0999 V2000
    7.6210   -0.2066    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -0.5689   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -0.4193   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    0.0967    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    0.2562    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.0983    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.0811    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -0.3984    2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.6074   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -2.1061   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.3559    0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    0.3427   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -0.4380   -1.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.5556   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -1.4640   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938   -0.8958   -2.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.8222   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    1.2866   -1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    1.7030    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    1.2903    1.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    1.6818   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    2.6598   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -0.6129   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -0.7738   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166   -0.8243    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    0.8411    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -0.1482   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    0.3811    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.6682    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    1.1559    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    0.1821    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -0.1681   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -2.5745    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.4687   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -2.4267    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    0.5118   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.9334    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -1.4843   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -2.4908   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -0.7434   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    0.7884    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651    2.2553   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    2.7358    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    0.5662    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    2.0212    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    3.5269   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -0.9112   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -1.1797   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄O₈

Average Molecular Weight

344.357

Monoisotopic Molecular Weight

344.147117744

IUPAC Name

2-{[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

217973-39-2

SMILES

COC1=CC=C(C=C1)C(O)C(C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3

InChI Key

JYWSARFDLXXOHT-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
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Polyol
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0033067)
Extracellular (HMDB: HMDB0033067)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033067)

Source

Exogenous

Exogenous (HMDB: HMDB0033067)

Food

Food (HMDB: HMDB0033067)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033067)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033067)

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	11.8 g/L	ALOGPS
logP	-0.64	ALOGPS
logP	-0.94	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.13 m³·mol⁻¹	ChemAxon
Polarizability	34.43 Å³	ChemAxon
Number of Rings	2	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]+	179.007	31661259
DarkChem	[M-H]-	172.872	31661259
DeepCCS	[M+H]+	180.184	30932474
DeepCCS	[M-H]-	177.826	30932474
DeepCCS	[M-2H]-	211.876	30932474
DeepCCS	[M+Na]+	187.103	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.7	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	179.8	32859911
AllCCS	[M+Na-2H]-	180.2	32859911
AllCCS	[M+HCOO]-	180.7	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. Predicted by Afia on May 17, 2022.	2.77 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2533 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	126.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1490.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	99.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	282.4 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	368.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	255.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	667.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	288.4 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	984.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	347.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	248.1 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	53.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-erythro-Anethole glycol 2-glucoside	COC1=CC=C(C=C1)C(O)C(C)OC1OC(CO)C(O)C(O)C1O	4200.3	Standard polar	33892256
(-)-erythro-Anethole glycol 2-glucoside	COC1=CC=C(C=C1)C(O)C(C)OC1OC(CO)C(O)C(O)C1O	2964.9	Standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside	COC1=CC=C(C=C1)C(O)C(C)OC1OC(CO)C(O)C(O)C1O	2889.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-erythro-Anethole glycol 2-glucoside,1TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO)C(O)C(O)C2O)C=C1	2897.1	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,1TMS,isomer #2	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1	2878.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,1TMS,isomer #3	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	2854.6	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,1TMS,isomer #4	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	2851.0	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,1TMS,isomer #5	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	2856.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1	2816.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TMS,isomer #10	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2806.6	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TMS,isomer #2	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	2799.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TMS,isomer #3	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	2792.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TMS,isomer #4	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	2795.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TMS,isomer #5	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	2806.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TMS,isomer #6	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	2803.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TMS,isomer #7	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	2804.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TMS,isomer #8	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2796.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TMS,isomer #9	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2789.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	2745.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TMS,isomer #10	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2750.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TMS,isomer #2	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	2715.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TMS,isomer #3	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	2741.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TMS,isomer #4	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2730.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TMS,isomer #5	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2747.6	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TMS,isomer #6	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2733.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TMS,isomer #7	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2732.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TMS,isomer #8	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2755.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TMS,isomer #9	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2732.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,4TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2695.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,4TMS,isomer #2	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2710.6	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,4TMS,isomer #3	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2677.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,4TMS,isomer #4	COC1=CC=C(C(O[Si](C)(C)C)C(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2693.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,4TMS,isomer #5	COC1=CC=C(C(O)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)C=C1	2694.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,5TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)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)C=C1	2666.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,1TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO)C(O)C(O)C2O)C=C1	3141.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,1TBDMS,isomer #2	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3119.0	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,1TBDMS,isomer #3	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3120.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,1TBDMS,isomer #4	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3114.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,1TBDMS,isomer #5	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3121.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3281.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TBDMS,isomer #10	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3310.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TBDMS,isomer #2	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3298.6	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TBDMS,isomer #3	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3287.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TBDMS,isomer #4	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3288.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TBDMS,isomer #5	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3299.6	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TBDMS,isomer #6	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3293.6	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TBDMS,isomer #7	COC1=CC=C(C(O)C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3292.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TBDMS,isomer #8	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3300.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,2TBDMS,isomer #9	COC1=CC=C(C(O)C(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3295.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3448.6	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TBDMS,isomer #10	COC1=CC=C(C(O)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)C=C1	3450.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TBDMS,isomer #2	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3435.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TBDMS,isomer #3	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3438.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TBDMS,isomer #4	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3434.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TBDMS,isomer #5	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3443.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TBDMS,isomer #6	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3443.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TBDMS,isomer #7	COC1=CC=C(C(O)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)C=C1	3466.0	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TBDMS,isomer #8	COC1=CC=C(C(O)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)C=C1	3469.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,3TBDMS,isomer #9	COC1=CC=C(C(O)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)C=C1	3462.1	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,4TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)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)C=C1	3592.6	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,4TBDMS,isomer #2	COC1=CC=C(C(O[Si](C)(C)C(C)(C)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)C=C1	3603.1	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,4TBDMS,isomer #3	COC1=CC=C(C(O[Si](C)(C)C(C)(C)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)C=C1	3594.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,4TBDMS,isomer #4	COC1=CC=C(C(O[Si](C)(C)C(C)(C)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)C=C1	3572.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 2-glucoside,4TBDMS,isomer #5	COC1=CC=C(C(O)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)C=C1	3607.5	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 - (-)-erythro-Anethole glycol 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0550-7944000000-c712c5bd29b6c9e907a8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2690027000-40de306c8ec5afe6d13e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-erythro-Anethole glycol 2-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 - (-)-erythro-Anethole glycol 2-glucoside 10V, Positive-QTOF	splash10-001j-0905000000-7259cfe671f2c25d3143	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 20V, Positive-QTOF	splash10-00lr-0900000000-9aeed10a23c3a15ab2d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 40V, Positive-QTOF	splash10-014i-1900000000-f22487f4f6d5a2e43b76	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 10V, Negative-QTOF	splash10-000x-2907000000-29bda91a349226800655	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 20V, Negative-QTOF	splash10-06si-1901000000-68e1f9734dce74bd6b20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 40V, Negative-QTOF	splash10-067i-4900000000-6d77aa17d8d1c5e73684	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 10V, Negative-QTOF	splash10-0006-0109000000-14b555596182b89baee8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 20V, Negative-QTOF	splash10-03dj-2902000000-78ea596e470bb123a2f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 40V, Negative-QTOF	splash10-0aos-5901000000-87c91853147adf128d14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 10V, Positive-QTOF	splash10-014i-0901000000-f19feb230e7688865811	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 20V, Positive-QTOF	splash10-014j-1900000000-29f35b37385fd0e6b2a0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 2-glucoside 40V, Positive-QTOF	splash10-0a4i-4900000000-8b0e6159067e7a96150f	2021-09-25	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

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

FDB011060

KNApSAcK ID

Not Available

Chemspider ID

22370443

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45360332

PDB ID

Not Available

ChEBI ID

167928

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 (-)-erythro-Anethole glycol 2-glucoside (HMDB0033067)

MOL for HMDB0033067 ((-)-erythro-Anethole glycol 2-glucoside)

3D MOL for HMDB0033067 ((-)-erythro-Anethole glycol 2-glucoside)

3D SDF for HMDB0033067 ((-)-erythro-Anethole glycol 2-glucoside)

3D-SDF for HMDB0033067 ((-)-erythro-Anethole glycol 2-glucoside)

PDB for HMDB0033067 ((-)-erythro-Anethole glycol 2-glucoside)

3D PDB for HMDB0033067 ((-)-erythro-Anethole glycol 2-glucoside)

SMILES for HMDB0033067 ((-)-erythro-Anethole glycol 2-glucoside)

INCHI for HMDB0033067 ((-)-erythro-Anethole glycol 2-glucoside)

Structure for HMDB0033067 ((-)-erythro-Anethole glycol 2-glucoside)

3D Structure for HMDB0033067 ((-)-erythro-Anethole glycol 2-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra