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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

HMDB0033066

Secondary Accession Numbers

HMDB33066

Metabolite Identification

Common Name

(-)-erythro-Anethole glycol 1-glucoside

Description

(-)-erythro-Anethole glycol 1-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 1-glucoside has been detected, but not quantified in, herbs and spices. This could make (-)-erythro-anethole glycol 1-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 1-glucoside.

Structure

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

HMDB0033066
     RDKit          3D
(-)-erythro-Anethole glycol 1-glucoside
 48 49  0  0  0  0  0  0  0  0999 V2000
    6.2347    2.2267    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    1.4413    1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    0.8391    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    0.0816    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.5405    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.4079   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.0650   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.9238    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.3120   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    0.9599    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.5048   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    3.0061   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    3.4140    1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    0.9094    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    1.4404    1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -0.5694    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -1.0205    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -1.1739   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -1.7333   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -2.5374   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -3.2712   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -3.0896    0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    0.3457   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.9751   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    2.9637   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213    1.5586   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579    2.7712    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -0.0556    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -1.1387    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.6445   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -0.0979   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.2282   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    3.3407   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    3.4646   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    3.7131    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    1.3246   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    0.9801    2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -0.9455   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -1.0939    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -2.0619    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.0435   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -2.5145   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -2.6552   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.5951   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -4.1945   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -3.8570    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.4860   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    1.5676   -1.2905 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
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  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 11 12  1  0
 12 13  1  0
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 16 18  1  0
 18 19  1  0
  7 20  1  0
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 20 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 18  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
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  5 29  1  0
  7 30  1  0
  9 31  1  0
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 21 43  1  0
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 24 48  1  0
M  END


  Mrv0541 02241210392D          

 24 25  0  0  0  0            999 V2000
   -1.1387   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -2.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    0.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    1.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
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  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033066

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
IBLFDTIZHJLTIF-UHFFFAOYSA-N

> <FORMULA>
C16H24O8

> <MOLECULAR_WEIGHT>
344.357

> <EXACT_MASS>
344.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.809563735729924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.9363707800000001

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.176676468593474

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207227075825223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836976308126

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
82.1317

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033066
     RDKit          3D
(-)-erythro-Anethole glycol 1-glucoside
 48 49  0  0  0  0  0  0  0  0999 V2000
    6.2347    2.2267    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    1.4413    1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    0.8391    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    0.0816    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.5405    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.4079   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.0650   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.9238    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.3120   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    0.9599    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.5048   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    3.0061   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    3.4140    1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    0.9094    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    1.4404    1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -0.5694    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -1.0205    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -1.1739   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -1.7333   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -2.5374   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -3.2712   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -3.0896    0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    0.3457   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.9751   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    2.9637   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213    1.5586   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579    2.7712    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -0.0556    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -1.1387    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.6445   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -0.0979   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.2282   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9537    3.4646   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8525    1.3246   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    0.9801    2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -0.9455   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -1.0939    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -2.0619    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.0435   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4558   -2.6552   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.5951   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -4.1945   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -3.8570    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.4860   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    1.5676   -1.2905 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
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 14 15  1  0
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 16 18  1  0
 18 19  1  0
  7 20  1  0
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  6 23  1  0
 23 24  2  0
 24  3  1  0
 18  9  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
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  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      -2.126  -3.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.791  -2.274   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.542  -3.044   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.542  -4.583   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.791  -5.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.126  -4.583   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.457  -5.352   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.874  -0.735   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.874  -2.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.208  -3.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.539  -2.272   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.208  -4.583   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.791  -4.583   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.876   0.735   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.182   1.550   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.128   3.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.766   3.813   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.540   2.997   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.484   1.458   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.789   0.643   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.897   3.721   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.712   5.352   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.431   3.906   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.791   3.182   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   13                                                       
CONECT    8    9   14                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7                                                            
CONECT   14    8   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0033066
HETATM    1  C1  UNL     1       6.235   2.227   0.202  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.499   1.441   1.143  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.328   0.839   0.696  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.619   0.082   1.605  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.435  -0.541   1.192  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.975  -0.408  -0.092  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.728  -1.065  -0.521  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.301  -0.924   0.381  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.435  -0.312  -0.169  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.621   0.960   0.417  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.734   1.505  -0.208  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.801   3.006  -0.060  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.863   3.414   1.248  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.943   0.909   0.470  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.984   1.440   1.776  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.867  -0.569   0.456  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.116  -1.020   1.774  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.638  -1.174  -0.070  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.885  -1.733  -1.341  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.072  -2.537  -0.766  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.025  -3.271  -1.460  1.00  0.00           C  
HETATM   22  O8  UNL     1       1.449  -3.090   0.440  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.684   0.346  -0.989  1.00  0.00           C  
HETATM   24  C16 UNL     1       3.870   0.975  -0.594  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.496   2.964  -0.227  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.521   1.559  -0.626  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.058   2.771   0.662  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.937  -0.056   2.629  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.859  -1.139   1.878  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.388  -0.644  -1.488  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.180  -0.098  -1.235  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.785   1.228  -1.270  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.726   3.341  -0.575  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.954   3.465  -0.632  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.988   3.713   1.608  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.852   1.325  -0.034  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.308   0.980   2.341  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.758  -0.946  -0.130  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.109  -1.094   1.933  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.365  -2.062   0.573  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.798  -1.043  -2.044  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.990  -2.514  -1.410  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.456  -2.655  -2.254  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.761  -3.595  -0.695  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.421  -4.194  -1.908  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.881  -3.857   0.663  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.379   0.486  -1.998  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.432   1.568  -1.291  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   20   30
CONECT    8    9
CONECT    9   10   18   31
CONECT   10   11
CONECT   11   12   14   32
CONECT   12   13   33   34
CONECT   13   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   18   38
CONECT   17   39
CONECT   18   19   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43   44   45
CONECT   22   46
CONECT   23   24   24   47
CONECT   24   48
END

HMDB0033066
     RDKit          3D
(-)-erythro-Anethole glycol 1-glucoside
 48 49  0  0  0  0  0  0  0  0999 V2000
    6.2347    2.2267    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    1.4413    1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    0.8391    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    0.0816    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.5405    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.4079   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.0650   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.9238    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.3120   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    0.9599    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.5048   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    3.0061   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    3.4140    1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    0.9094    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    1.4404    1.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -0.5694    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -1.0205    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -1.1739   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -1.7333   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -2.5374   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -3.2712   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -3.0896    0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    0.3457   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.9751   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    2.9637   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213    1.5586   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579    2.7712    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -0.0556    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -1.1387    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.6445   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -0.0979   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.2282   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    3.3407   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    3.4646   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    3.7131    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    1.3246   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    0.9801    2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -0.9455   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -1.0939    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -2.0619    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.0435   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -2.5145   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -2.6552   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.5951   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -4.1945   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -3.8570    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.4860   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    1.5676   -1.2905 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 18  9  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
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 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-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

217973-33-6

SMILES

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

InChI Identifier

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

InChI Key

IBLFDTIZHJLTIF-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
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
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

Extracellular (HMDB: HMDB0033066)
Cytoplasm (HMDB: HMDB0033066)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033066)

Source

Exogenous

Food

Food (HMDB: HMDB0033066)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033066)

Not Available

Nutrient (HMDB: HMDB0033066)

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	12.1 g/L	ALOGPS
logP	-0.65	ALOGPS
logP	-0.94	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.21	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	34.81 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]+	180.138	31661259
DarkChem	[M-H]-	171.658	31661259
DeepCCS	[M+H]+	180.76	30932474
DeepCCS	[M-H]-	178.402	30932474
DeepCCS	[M-2H]-	212.556	30932474
DeepCCS	[M+Na]+	187.989	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	179.6	32859911
AllCCS	[M+Na-2H]-	179.9	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-erythro-Anethole glycol 1-glucoside	COC1=CC=C(C=C1)C(OC1OC(CO)C(O)C(O)C1O)C(C)O	4280.8	Standard polar	33892256
(-)-erythro-Anethole glycol 1-glucoside	COC1=CC=C(C=C1)C(OC1OC(CO)C(O)C(O)C1O)C(C)O	2961.7	Standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside	COC1=CC=C(C=C1)C(OC1OC(CO)C(O)C(O)C1O)C(C)O	2842.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-erythro-Anethole glycol 1-glucoside,1TMS,isomer #1	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)O)C=C1	2909.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,1TMS,isomer #2	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)O)C=C1	2879.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,1TMS,isomer #3	COC1=CC=C(C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)O)C=C1	2871.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,1TMS,isomer #4	COC1=CC=C(C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)O)C=C1	2878.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,1TMS,isomer #5	COC1=CC=C(C(OC2OC(CO)C(O)C(O)C2O)C(C)O[Si](C)(C)C)C=C1	2942.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TMS,isomer #1	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)O)C=C1	2826.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TMS,isomer #10	COC1=CC=C(C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)O[Si](C)(C)C)C=C1	2829.1	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TMS,isomer #2	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)O)C=C1	2830.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TMS,isomer #3	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)O)C=C1	2821.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TMS,isomer #4	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)O[Si](C)(C)C)C=C1	2838.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TMS,isomer #5	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)O)C=C1	2817.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TMS,isomer #6	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)O)C=C1	2812.0	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TMS,isomer #7	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)O[Si](C)(C)C)C=C1	2831.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TMS,isomer #8	COC1=CC=C(C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)O)C=C1	2822.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TMS,isomer #9	COC1=CC=C(C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)O[Si](C)(C)C)C=C1	2826.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TMS,isomer #1	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)O)C=C1	2766.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TMS,isomer #10	COC1=CC=C(C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)O[Si](C)(C)C)C=C1	2759.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TMS,isomer #2	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)O)C=C1	2782.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TMS,isomer #3	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)O[Si](C)(C)C)C=C1	2772.6	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TMS,isomer #4	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)O)C=C1	2755.1	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TMS,isomer #5	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)O[Si](C)(C)C)C=C1	2757.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TMS,isomer #6	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)O[Si](C)(C)C)C=C1	2767.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TMS,isomer #7	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)O)C=C1	2774.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TMS,isomer #8	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)O[Si](C)(C)C)C=C1	2763.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TMS,isomer #9	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)O[Si](C)(C)C)C=C1	2779.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,4TMS,isomer #1	COC1=CC=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(C)O)C=C1	2723.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,4TMS,isomer #2	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)O[Si](C)(C)C)C=C1	2718.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,4TMS,isomer #3	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)O[Si](C)(C)C)C=C1	2737.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,4TMS,isomer #4	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)O[Si](C)(C)C)C=C1	2691.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,4TMS,isomer #5	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)O[Si](C)(C)C)C=C1	2707.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,5TMS,isomer #1	COC1=CC=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(C)O[Si](C)(C)C)C=C1	2697.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,1TBDMS,isomer #1	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)O)C=C1	3140.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,1TBDMS,isomer #2	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)O)C=C1	3149.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,1TBDMS,isomer #3	COC1=CC=C(C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)O)C=C1	3139.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,1TBDMS,isomer #4	COC1=CC=C(C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)O)C=C1	3144.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,1TBDMS,isomer #5	COC1=CC=C(C(OC2OC(CO)C(O)C(O)C2O)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3189.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TBDMS,isomer #1	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)O)C=C1	3309.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TBDMS,isomer #10	COC1=CC=C(C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3333.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TBDMS,isomer #2	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)O)C=C1	3312.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TBDMS,isomer #3	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)O)C=C1	3299.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TBDMS,isomer #4	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3320.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TBDMS,isomer #5	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)O)C=C1	3324.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TBDMS,isomer #6	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)O)C=C1	3314.8	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TBDMS,isomer #7	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3339.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TBDMS,isomer #8	COC1=CC=C(C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)O)C=C1	3321.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,2TBDMS,isomer #9	COC1=CC=C(C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3334.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TBDMS,isomer #1	COC1=CC=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(C)O)C=C1	3491.9	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TBDMS,isomer #10	COC1=CC=C(C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3487.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TBDMS,isomer #2	COC1=CC=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(C)O)C=C1	3490.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TBDMS,isomer #3	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3488.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TBDMS,isomer #4	COC1=CC=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(C)O)C=C1	3479.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TBDMS,isomer #5	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3480.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TBDMS,isomer #6	COC1=CC=C(C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3481.1	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TBDMS,isomer #7	COC1=CC=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(C)O)C=C1	3470.2	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TBDMS,isomer #8	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3481.7	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,3TBDMS,isomer #9	COC1=CC=C(C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3485.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,4TBDMS,isomer #1	COC1=CC=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(C)O)C=C1	3630.5	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,4TBDMS,isomer #2	COC1=CC=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(C)O[Si](C)(C)C(C)(C)C)C=C1	3636.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,4TBDMS,isomer #3	COC1=CC=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(C)O[Si](C)(C)C(C)(C)C)C=C1	3652.3	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,4TBDMS,isomer #4	COC1=CC=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(C)O[Si](C)(C)C(C)(C)C)C=C1	3633.4	Semi standard non polar	33892256
(-)-erythro-Anethole glycol 1-glucoside,4TBDMS,isomer #5	COC1=CC=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(C)O[Si](C)(C)C(C)(C)C)C=C1	3620.2	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 1-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bj-7955000000-f8d0f02d1174b89909b5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-014i-5621259000-5c8865d44bbcb7c34cfa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-erythro-Anethole glycol 1-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 1-glucoside 10V, Positive-QTOF	splash10-00o1-0906000000-2056624a5e60aa3c613e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 20V, Positive-QTOF	splash10-0159-0900000000-85dbb21c5f567f16e425	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 40V, Positive-QTOF	splash10-014i-1900000000-c220d01402c7867f579c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 10V, Negative-QTOF	splash10-000x-1819000000-89316a5e11618227a954	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 20V, Negative-QTOF	splash10-01q9-1912000000-0484c48edbb5fc850bf5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 40V, Negative-QTOF	splash10-067i-3900000000-e5bbead358a663b2afb6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 10V, Negative-QTOF	splash10-0006-0209000000-15c17ecf0f4d7d38019f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 20V, Negative-QTOF	splash10-03g4-0935000000-403a69944883d142f20d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 40V, Negative-QTOF	splash10-0bt9-2900000000-3ad2195397abfd56048f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 10V, Positive-QTOF	splash10-015a-0903000000-aee7fb8804f19b32029f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 20V, Positive-QTOF	splash10-00kb-1900000000-315de85f488c01865390	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-erythro-Anethole glycol 1-glucoside 40V, Positive-QTOF	splash10-0002-3900000000-c11fd0e61872b06d931c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011061

KNApSAcK ID

Not Available

Chemspider ID

22370442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45360331

PDB ID

Not Available

ChEBI ID

172567

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 1-glucoside (HMDB0033066)

MOL for HMDB0033066 ((-)-erythro-Anethole glycol 1-glucoside)

3D MOL for HMDB0033066 ((-)-erythro-Anethole glycol 1-glucoside)

3D SDF for HMDB0033066 ((-)-erythro-Anethole glycol 1-glucoside)

3D-SDF for HMDB0033066 ((-)-erythro-Anethole glycol 1-glucoside)

PDB for HMDB0033066 ((-)-erythro-Anethole glycol 1-glucoside)

3D PDB for HMDB0033066 ((-)-erythro-Anethole glycol 1-glucoside)

SMILES for HMDB0033066 ((-)-erythro-Anethole glycol 1-glucoside)

INCHI for HMDB0033066 ((-)-erythro-Anethole glycol 1-glucoside)

Structure for HMDB0033066 ((-)-erythro-Anethole glycol 1-glucoside)

3D Structure for HMDB0033066 ((-)-erythro-Anethole glycol 1-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra