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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:51:06 UTC

Update Date

2021-09-23 22:51:07 UTC

HMDB ID

HMDB0303042

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Monotropeoside

Description

Monotropeoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Monotropeoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Monotropeoside can be found in bilberry, which makes monotropeoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv1533007131513482D          

 40 42  0  0  1  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
   -0.0000    9.9000    0.0000 C   0  0  2  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
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  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
   -0.0000    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  1  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
  9 20  1  6  0  0  0
 12 21  1  6  0  0  0
 13 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  6  0  0  0
 16 25  1  6  0  0  0
 26 17  2  0  0  0  0
 27  1  1  0  0  0  0
 27 17  1  0  0  0  0
 28  6  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 18 29  1  1  0  0  0
 30 10  1  0  0  0  0
 19 30  1  1  0  0  0
 31 11  1  0  0  0  0
 31 19  1  0  0  0  0
  9 32  1  1  0  0  0
 11 33  1  6  0  0  0
 12 34  1  6  0  0  0
 13 35  1  1  0  0  0
 14 36  1  6  0  0  0
 15 37  1  1  0  0  0
 16 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  6  0  0  0
M  END

HMDB0303042
     RDKit          3D
Monotropeoside
 57 59  0  0  0  0  0  0  0  0999 V2000
    5.5993   -2.6998    2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -1.3224    2.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -0.8985    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -1.7335    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    0.5403    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    1.4545    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    2.8095    1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    3.2368    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    2.3099    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    0.9581    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.0047   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    0.2625   -1.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1281   -0.3624   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    0.0172   -1.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8112   -1.2238   -1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.8440   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -1.1079    0.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3467   -0.9514    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.1582    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -0.0270    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9708    0.8059    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -1.4527    1.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0709   -2.3303    2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -1.7968    0.4883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3806   -1.3062   -0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    0.6442   -2.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8298    2.0303   -2.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    0.3496   -3.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4425   -0.3626   -4.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -0.3688   -2.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8745   -0.1483   -2.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241   -2.7425    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332   -3.0048    3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -3.3070    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    1.0927    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    3.4886    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    4.2832    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.7212   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    1.3265   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    0.6887   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.9762   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.9658   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -0.0813   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    1.0550    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.2790    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    0.2238    3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    0.6156    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612   -1.5617    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -2.2387    3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -2.9006    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -0.4817   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.3635   -3.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.3296   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    1.2971   -3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.2238   -5.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -1.4386   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -0.8116   -3.6699 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 10  5  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  6
 14 40  1  1
 15 41  1  0
 15 42  1  0
 17 43  1  6
 19 44  1  0
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
 26 52  1  6
 27 53  1  0
 28 54  1  6
 29 55  1  0
 30 56  1  1
 31 57  1  0
M  END

  Mrv1533007131513482D          

 40 42  0  0  1  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
   -0.0000    9.9000    0.0000 C   0  0  2  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
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  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
   -0.0000    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  1  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
  9 20  1  6  0  0  0
 12 21  1  6  0  0  0
 13 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  6  0  0  0
 16 25  1  6  0  0  0
 26 17  2  0  0  0  0
 27  1  1  0  0  0  0
 27 17  1  0  0  0  0
 28  6  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 18 29  1  1  0  0  0
 30 10  1  0  0  0  0
 19 30  1  1  0  0  0
 31 11  1  0  0  0  0
 31 19  1  0  0  0  0
  9 32  1  1  0  0  0
 11 33  1  6  0  0  0
 12 34  1  6  0  0  0
 13 35  1  1  0  0  0
 14 36  1  6  0  0  0
 15 37  1  1  0  0  0
 16 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303042

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC=CC=C3C(=O)OC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11-,12+,13-,14+,15-,16-,18+,19-/m1/s1

> <INCHI_KEY>
VHUNCYDAXJGCLO-AHMNSWSSSA-N

> <FORMULA>
C19H26O12

> <MOLECULAR_WEIGHT>
446.405

> <EXACT_MASS>
446.142426277

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.242817310768714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.7354113386666665

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.457133532645344

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.922599605265926

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997

> <JCHEM_REFRACTIVITY>
98.65939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303042
     RDKit          3D
Monotropeoside
 57 59  0  0  0  0  0  0  0  0999 V2000
    5.5993   -2.6998    2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -1.3224    2.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -0.8985    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -1.7335    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    0.5403    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    1.4545    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    2.8095    1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    3.2368    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    2.3099    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    0.9581    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.0047   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    0.2625   -1.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1281   -0.3624   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    0.0172   -1.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8112   -1.2238   -1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.8440   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -1.1079    0.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3467   -0.9514    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.1582    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -0.0270    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9708    0.8059    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -1.4527    1.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0709   -2.3303    2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -1.7968    0.4883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3806   -1.3062   -0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    0.6442   -2.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8298    2.0303   -2.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    0.3496   -3.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4425   -0.3626   -4.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -0.3688   -2.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8745   -0.1483   -2.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241   -2.7425    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332   -3.0048    3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -3.3070    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    1.0927    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    3.4886    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    4.2832    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.7212   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    1.3265   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    0.6887   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.9762   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.9658   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -0.0813   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    1.0550    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.2790    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    0.2238    3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    0.6156    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612   -1.5617    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -2.2387    3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -2.9006    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -0.4817   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.3635   -3.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.3296   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    1.2971   -3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.2238   -5.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -1.4386   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -0.8116   -3.6699 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 10  5  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  6
 14 40  1  1
 15 41  1  0
 15 42  1  0
 17 43  1  6
 19 44  1  0
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
 26 52  1  6
 27 53  1  0
 28 54  1  6
 29 55  1  0
 30 56  1  1
 31 57  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000  20.020   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667  18.480   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -1.334  19.250   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.000  16.940   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.667  16.940   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.334  14.630   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3   10                                                       
CONECT    6    9   28                                                       
CONECT    7   11   29                                                       
CONECT    8    4   10   17                                                  
CONECT    9    6   12   20   32                                             
CONECT   10    5    8   30                                                  
CONECT   11    7   13   31   33                                             
CONECT   12    9   15   21   34                                             
CONECT   13   11   14   22   35                                             
CONECT   14   13   16   23   36                                             
CONECT   15   12   18   24   37                                             
CONECT   16   14   19   25   38                                             
CONECT   17    8   26   27                                                  
CONECT   18   15   28   29   39                                             
CONECT   19   16   30   31   40                                             
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27    1   17                                                       
CONECT   28    6   18                                                       
CONECT   29    7   18                                                       
CONECT   30   10   19                                                       
CONECT   31   11   19                                                       
CONECT   32    9                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0303042
HETATM    1  C1  UNL     1       5.599  -2.700   2.444  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.279  -1.322   2.282  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.281  -0.898   1.416  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.642  -1.734   0.758  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.017   0.540   1.312  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.729   1.455   2.043  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.481   2.810   1.946  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.490   3.237   1.087  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.757   2.310   0.334  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.002   0.958   0.429  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.311   0.005  -0.288  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.305   0.262  -1.180  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.128  -0.362  -0.773  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.975   0.017  -1.497  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.811  -1.224  -1.732  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.245  -1.844  -0.590  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.050  -1.108   0.237  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.347  -0.951   1.454  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.888   0.158   2.110  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.369  -0.027   2.182  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.971   0.806   1.257  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.780  -1.453   1.914  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.071  -2.330   2.753  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.380  -1.797   0.488  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.381  -1.306  -0.361  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.708   0.644  -2.818  1.00  0.00           C  
HETATM   27  O10 UNL     1      -0.830   2.030  -2.668  1.00  0.00           O  
HETATM   28  C18 UNL     1       0.587   0.350  -3.463  1.00  0.00           C  
HETATM   29  O11 UNL     1       0.442  -0.363  -4.675  1.00  0.00           O  
HETATM   30  C19 UNL     1       1.570  -0.369  -2.563  1.00  0.00           C  
HETATM   31  O12 UNL     1       2.875  -0.148  -2.965  1.00  0.00           O  
HETATM   32  H1  UNL     1       6.724  -2.742   2.405  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.233  -3.005   3.427  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.198  -3.307   1.600  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.496   1.093   2.707  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.072   3.489   2.546  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.288   4.283   1.001  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.999   2.721  -0.316  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.063   1.326  -1.307  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.578   0.689  -0.853  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.242  -1.976  -2.337  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.728  -0.966  -2.332  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.279  -0.081  -0.104  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.590   1.055   1.517  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.410   0.279   3.099  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.706   0.224   3.215  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.933   0.616   1.175  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.861  -1.562   2.034  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.413  -2.239   3.681  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.282  -2.901   0.375  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.038  -0.482  -0.823  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.522   0.363  -3.551  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.766   2.330  -2.632  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.119   1.297  -3.777  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.090   0.224  -5.390  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.286  -1.439  -2.560  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.090  -0.812  -3.670  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   10   38
CONECT   10   11
CONECT   11   12
CONECT   12   13   30   39
CONECT   13   14
CONECT   14   15   26   40
CONECT   15   16   41   42
CONECT   16   17
CONECT   17   18   24   43
CONECT   18   19
CONECT   19   20   44   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   51
CONECT   26   27   28   52
CONECT   27   53
CONECT   28   29   30   54
CONECT   29   55
CONECT   30   31   56
CONECT   31   57
END

HMDB0303042
     RDKit          3D
Monotropeoside
 57 59  0  0  0  0  0  0  0  0999 V2000
    5.5993   -2.6998    2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -1.3224    2.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -0.8985    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -1.7335    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    0.5403    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    1.4545    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    2.8095    1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    3.2368    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    2.3099    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    0.9581    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.0047   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    0.2625   -1.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1281   -0.3624   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    0.0172   -1.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8112   -1.2238   -1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.8440   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -1.1079    0.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3467   -0.9514    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.1582    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -0.0270    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9708    0.8059    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -1.4527    1.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0709   -2.3303    2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -1.7968    0.4883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3806   -1.3062   -0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    0.6442   -2.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8298    2.0303   -2.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    0.3496   -3.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4425   -0.3626   -4.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -0.3688   -2.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8745   -0.1483   -2.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241   -2.7425    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332   -3.0048    3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -3.3070    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    1.0927    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    3.4886    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    4.2832    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.7212   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    1.3265   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    0.6887   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.9762   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.9658   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -0.0813   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    1.0550    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.2790    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    0.2238    3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    0.6156    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612   -1.5617    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -2.2387    3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -2.9006    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -0.4817   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.3635   -3.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.3296   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    1.2971   -3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.2238   -5.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -1.4386   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -0.8116   -3.6699 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 10  5  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  6
 14 40  1  1
 15 41  1  0
 15 42  1  0
 17 43  1  6
 19 44  1  0
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
 26 52  1  6
 27 53  1  0
 28 54  1  6
 29 55  1  0
 30 56  1  1
 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoic acid	Generator
Gaultherin	MeSH
2-((6-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy) benzoic acid methyl ester	MeSH

Chemical Formula

C₁₉H₂₆O₁₂

Average Molecular Weight

446.405

Monoisotopic Molecular Weight

446.142426277

IUPAC Name

methyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate

Traditional Name

methyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC=CC=C3C(=O)OC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11-,12+,13-,14+,15-,16-,18+,19-/m1/s1

InChI Key

VHUNCYDAXJGCLO-AHMNSWSSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Monocyclic benzene moiety
Benzenoid
Oxane
Methyl ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303042)

Food

Fruit

Berry

Bilberry (FooDB: FOOD00193)

Process

Not Available

Role

Not Available

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
logP	-1.2	ALOGPS
logP	-1.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.66 m³·mol⁻¹	ChemAxon
Polarizability	42.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	201.095	32859911
AllCCS	[M+H-H2O]+	199.039	32859911
AllCCS	[M+Na]+	203.512	32859911
AllCCS	[M+NH4]+	202.976	32859911
AllCCS	[M-H]-	196.174	32859911
AllCCS	[M+Na-2H]-	196.769	32859911
AllCCS	[M+HCOO]-	197.566	32859911
DeepCCS	[M+H]+	184.373	30932474
DeepCCS	[M-H]-	182.406	30932474
DeepCCS	[M-2H]-	216.156	30932474
DeepCCS	[M+Na]+	190.382	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 10V, Positive-QTOF	splash10-0udj-0911700000-d642fb8e7c32be5abea1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 20V, Positive-QTOF	splash10-0udi-0910000000-b56ddb741a0cfb9d9957	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 40V, Positive-QTOF	splash10-0uk9-3900000000-9a52942b586098398282	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 10V, Negative-QTOF	splash10-0f6t-1921600000-ece5a7a054d11f82ec8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 20V, Negative-QTOF	splash10-0ue9-1900100000-545b2d9f2404effd9d9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 40V, Negative-QTOF	splash10-0f6x-8900000000-97902a49bbeae67273f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 10V, Positive-QTOF	splash10-016s-0743900000-41c6d52a7a194783d020	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 20V, Positive-QTOF	splash10-015a-1796400000-bc1b79c3045f24e9501d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 40V, Positive-QTOF	splash10-0292-2900000000-9050723eb30e59b06d72	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 10V, Negative-QTOF	splash10-05mk-0515900000-73d835f7ec5993f3aad3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 20V, Negative-QTOF	splash10-0a4l-6129200000-3ef2baab4f798dd416c3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropeoside 40V, Negative-QTOF	splash10-0006-9501000000-0c6bcaf0592cee687d8a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007460

KNApSAcK ID

Not Available

Chemspider ID

4474618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Monotropeoside (HMDB0303042)

MOL for HMDB0303042 (Monotropeoside)

3D MOL for HMDB0303042 (Monotropeoside)

3D SDF for HMDB0303042 (Monotropeoside)

3D-SDF for HMDB0303042 (Monotropeoside)

PDB for HMDB0303042 (Monotropeoside)

3D PDB for HMDB0303042 (Monotropeoside)

SMILES for HMDB0303042 (Monotropeoside)

INCHI for HMDB0303042 (Monotropeoside)

Structure for HMDB0303042 (Monotropeoside)

3D Structure for HMDB0303042 (Monotropeoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra