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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:39:53 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037418

Secondary Accession Numbers

HMDB37418

Metabolite Identification

Common Name

Molludistin 2''-rhamnoside

Description

Molludistin 2''-rhamnoside belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Molludistin 2''-rhamnoside has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, green vegetables, and oats (Avena sativa). This could make molludistin 2''-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Molludistin 2''-rhamnoside.

Structure

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


  Mrv0541 02241208132D          

 40 44  0  0  0  0            999 V2000
    1.0717    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0037418
     RDKit          3D
Molludistin 2''-rhamnoside
 70 74  0  0  0  0  0  0  0  0999 V2000
   -0.6368   -2.7626   -5.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.3988   -4.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -1.4849   -3.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.8333   -4.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    0.1120   -4.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    0.7417   -5.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3667   -2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    1.2771   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    1.9341   -3.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    1.4632   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    0.7760   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    0.9707    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.1037    2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.2199    3.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    1.2572    4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    1.4037    5.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    2.1279    3.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    1.9890    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.0654   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.3274   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.2439   -2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -2.0791   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -3.0373   -0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -2.9967    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -3.4997    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -3.4183    2.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -2.5688    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -3.3468    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -1.5165   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.3513    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.6270    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.8626    1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    1.7609    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    1.1303    2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    2.1570    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    3.3517    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    2.5129   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    1.8200   -1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    1.9461   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    2.8954    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -1.9546   -5.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -3.6542   -5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -2.9610   -5.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.0179   -5.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    1.4050   -5.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.1674   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -0.7106    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.4994    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    1.9671    5.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    2.9418    3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    2.7063    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -2.7557   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -3.7329    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -2.0145    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -4.5542    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -3.8972    3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -2.1100    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -2.9432   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -1.2133   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.2069   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    2.7108    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    1.2563    3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    0.0244    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    1.5114    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    1.4243    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367    3.1961    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    3.5770   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    1.2463   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    2.0314   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    3.7704    0.3833 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 21  3  1  0
 29 22  1  0
 39 31  1  0
 20  7  1  0
 18 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
M  END


  Mrv0541 02241208132D          

 40 44  0  0  0  0            999 V2000
    1.0717    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6442   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7855   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0705   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037418

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C=C(OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O13/c1-10-20(32)22(34)23(35)27(38-10)40-26-21(33)15(31)9-37-25(26)19-17(36-2)8-14(30)18-13(29)7-16(39-24(18)19)11-3-5-12(28)6-4-11/h3-8,10,15,20-23,25-28,30-35H,9H2,1-2H3

> <INCHI_KEY>
JNFIIHAPWGTZJC-UHFFFAOYSA-N

> <FORMULA>
C27H30O13

> <MOLECULAR_WEIGHT>
562.5193

> <EXACT_MASS>
562.168641046

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.17188594481002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.001671547666667328

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.930105544185016

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.300582291407014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5231988575562863

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999996

> <JCHEM_REFRACTIVITY>
135.4216

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037418
     RDKit          3D
Molludistin 2''-rhamnoside
 70 74  0  0  0  0  0  0  0  0999 V2000
   -0.6368   -2.7626   -5.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.3988   -4.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -1.4849   -3.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.8333   -4.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    0.1120   -4.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    0.7417   -5.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3667   -2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    1.2771   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    1.9341   -3.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    1.4632   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    0.7760   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    0.9707    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.1037    2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.2199    3.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    1.2572    4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    1.4037    5.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    2.1279    3.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    1.9890    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.0654   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.3274   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.2439   -2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -2.0791   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -3.0373   -0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -2.9967    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -3.4997    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -3.4183    2.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -2.5688    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -3.3468    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -1.5165   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.3513    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.6270    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.8626    1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    1.7609    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    1.1303    2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    2.1570    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    3.3517    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    2.5129   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    1.8200   -1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    1.9461   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    2.8954    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -1.9546   -5.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -3.6542   -5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -2.9610   -5.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.0179   -5.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    1.4050   -5.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.1674   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -0.7106    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.4994    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    1.9671    5.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    2.9418    3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    2.7063    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -2.7557   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -3.7329    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -2.0145    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -4.5542    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -3.8972    3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -2.1100    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -2.9432   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -1.2133   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.2069   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    2.7108    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    1.2563    3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    0.0244    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    1.5114    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    1.4243    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367    3.1961    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    3.5770   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    1.2463   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    2.0314   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    3.7704    0.3833 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 21  3  1  0
 29 22  1  0
 39 31  1  0
 20  7  1  0
 18 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  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  O   UNK     0       2.001   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.668   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.668   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.666   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.666   5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.670  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.337  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.337   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.670   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.335   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.001   5.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.669  -1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.000   0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.000  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.335  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.669  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.998   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.998   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.666   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.666  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.668  -1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.668  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.666  -3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.666  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.333   0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.668   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.333  -3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.001  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.998  -1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.333  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.668  -1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.668  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.000  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.000  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.669  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12    1   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    3   13   15                                                  
CONECT   15   14                                                            
CONECT   16    8                                                            
CONECT   17   18                                                            
CONECT   18   17   19   36                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24    2   23   25                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28                                                            
CONECT   30   23   31                                                       
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   28   32   34                                                  
CONECT   34   25   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   18   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   20   37   39                                                  
CONECT   39   38                                                            
CONECT   40   19                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0037418
HETATM    1  C1  UNL     1      -0.637  -2.763  -5.315  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.366  -2.399  -4.003  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.545  -1.485  -3.549  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.304  -0.833  -4.467  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.251   0.112  -4.063  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.987   0.742  -5.042  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.400   0.367  -2.727  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.350   1.277  -2.297  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.101   1.934  -3.064  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.473   1.463  -0.931  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.689   0.776  -0.044  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.851   0.971   1.391  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.599   0.104   2.168  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.727   0.220   3.532  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.078   1.257   4.178  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.185   1.404   5.545  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.333   2.128   3.420  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.217   1.989   2.030  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.811  -0.065  -0.534  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.600  -0.327  -1.787  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.673  -1.244  -2.181  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.137  -2.079  -1.293  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.813  -3.037  -0.769  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.951  -2.997   0.578  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.369  -3.500   1.239  1.00  0.00           C  
HETATM   26  O7  UNL     1      -0.157  -3.418   2.610  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.445  -2.569   0.750  1.00  0.00           C  
HETATM   28  O8  UNL     1      -2.357  -3.347   0.049  1.00  0.00           O  
HETATM   29  C21 UNL     1      -0.890  -1.516  -0.191  1.00  0.00           C  
HETATM   30  O9  UNL     1      -0.491  -0.351   0.386  1.00  0.00           O  
HETATM   31  C22 UNL     1      -1.469   0.627   0.359  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.821   0.863   1.701  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.868   1.761   1.811  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.890   1.130   2.724  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.532   2.157   0.544  1.00  0.00           C  
HETATM   36  O11 UNL     1      -4.245   3.352   0.830  1.00  0.00           O  
HETATM   37  C26 UNL     1      -2.613   2.513  -0.594  1.00  0.00           C  
HETATM   38  O12 UNL     1      -3.013   1.820  -1.718  1.00  0.00           O  
HETATM   39  C27 UNL     1      -1.200   1.946  -0.230  1.00  0.00           C  
HETATM   40  O13 UNL     1      -0.779   2.895   0.750  1.00  0.00           O  
HETATM   41  H1  UNL     1      -1.263  -1.955  -5.779  1.00  0.00           H  
HETATM   42  H2  UNL     1      -1.327  -3.654  -5.289  1.00  0.00           H  
HETATM   43  H3  UNL     1       0.212  -2.961  -5.971  1.00  0.00           H  
HETATM   44  H4  UNL     1       1.216  -1.018  -5.551  1.00  0.00           H  
HETATM   45  H5  UNL     1       3.679   1.405  -5.090  1.00  0.00           H  
HETATM   46  H6  UNL     1       4.197   2.167  -0.528  1.00  0.00           H  
HETATM   47  H7  UNL     1       4.117  -0.711   1.666  1.00  0.00           H  
HETATM   48  H8  UNL     1       4.339  -0.499   4.062  1.00  0.00           H  
HETATM   49  H9  UNL     1       3.918   1.967   5.949  1.00  0.00           H  
HETATM   50  H10 UNL     1       1.806   2.942   3.892  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.636   2.706   1.473  1.00  0.00           H  
HETATM   52  H12 UNL     1      -0.819  -2.756  -1.896  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.725  -3.733   0.867  1.00  0.00           H  
HETATM   54  H14 UNL     1       1.090  -2.014   1.067  1.00  0.00           H  
HETATM   55  H15 UNL     1      -0.507  -4.554   0.923  1.00  0.00           H  
HETATM   56  H16 UNL     1      -0.829  -3.897   3.132  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.911  -2.110   1.644  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.651  -2.943  -0.805  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.933  -1.213  -0.707  1.00  0.00           H  
HETATM   60  H20 UNL     1      -2.437   0.207  -0.091  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.542   2.711   2.324  1.00  0.00           H  
HETATM   62  H22 UNL     1      -3.465   1.256   3.765  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.823   0.024   2.518  1.00  0.00           H  
HETATM   64  H24 UNL     1      -4.904   1.511   2.615  1.00  0.00           H  
HETATM   65  H25 UNL     1      -4.298   1.424   0.221  1.00  0.00           H  
HETATM   66  H26 UNL     1      -4.937   3.196   1.509  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.534   3.577  -0.772  1.00  0.00           H  
HETATM   68  H28 UNL     1      -3.817   1.246  -1.567  1.00  0.00           H  
HETATM   69  H29 UNL     1      -0.533   2.031  -1.073  1.00  0.00           H  
HETATM   70  H30 UNL     1      -1.066   3.770   0.383  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   44
CONECT    5    6    7    7
CONECT    6   45
CONECT    7    8   20
CONECT    8    9    9   10
CONECT   10   11   11   46
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   47
CONECT   14   15   15   48
CONECT   15   16   17
CONECT   16   49
CONECT   17   18   18   50
CONECT   18   51
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   29   52
CONECT   23   24
CONECT   24   25   53   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   28   29   57
CONECT   28   58
CONECT   29   30   59
CONECT   30   31
CONECT   31   32   39   60
CONECT   32   33
CONECT   33   34   35   61
CONECT   34   62   63   64
CONECT   35   36   37   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   69
CONECT   40   70
END

HMDB0037418
     RDKit          3D
Molludistin 2''-rhamnoside
 70 74  0  0  0  0  0  0  0  0999 V2000
   -0.6368   -2.7626   -5.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.3988   -4.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -1.4849   -3.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.8333   -4.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    0.1120   -4.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    0.7417   -5.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3667   -2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    1.2771   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    1.9341   -3.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    1.4632   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    0.7760   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    0.9707    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.1037    2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.2199    3.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    1.2572    4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    1.4037    5.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    2.1279    3.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    1.9890    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.0654   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.3274   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.2439   -2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -2.0791   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -3.0373   -0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -2.9967    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -3.4997    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -3.4183    2.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -2.5688    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -3.3468    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -1.5165   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.3513    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.6270    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.8626    1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    1.7609    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    1.1303    2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    2.1570    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    3.3517    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    2.5129   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    1.8200   -1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    1.9461   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    2.8954    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -1.9546   -5.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -3.6542   -5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -2.9610   -5.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.0179   -5.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    1.4050   -5.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.1674   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -0.7106    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.4994    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    1.9671    5.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    2.9418    3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    2.7063    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -2.7557   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -3.7329    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -2.0145    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -4.5542    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -3.8972    3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -2.1100    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -2.9432   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -1.2133   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.2069   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    2.7108    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    1.2563    3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    0.0244    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    1.5114    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    1.4243    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367    3.1961    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    3.5770   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    1.2463   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    2.0314   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    3.7704    0.3833 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 21  3  1  0
 29 22  1  0
 39 31  1  0
 20  7  1  0
 18 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₃

Average Molecular Weight

562.5193

Monoisotopic Molecular Weight

562.168641046

IUPAC Name

8-{4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

Traditional Name

8-{4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C=C(OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C27H30O13/c1-10-20(32)22(34)23(35)27(38-10)40-26-21(33)15(31)9-37-25(26)19-17(36-2)8-14(30)18-13(29)7-16(39-24(18)19)11-3-5-12(28)6-4-11/h3-8,10,15,20-23,25-28,30-35H,9H2,1-2H3

InChI Key

JNFIIHAPWGTZJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Anisole
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037418)
Cytoplasm (HMDB: HMDB0037418)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037418)

Source

Exogenous

Food

Food (HMDB: HMDB0037418)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0037418)
Poaceae (HMDB: HMDB0037418)

Not Available

Nutrient (HMDB: HMDB0037418)

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	1.43 g/L	ALOGPS
logP	0.24	ALOGPS
logP	0.0017	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.42 m³·mol⁻¹	ChemAxon
Polarizability	55.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.369	30932474
DeepCCS	[M-H]-	213.974	30932474
DeepCCS	[M-2H]-	246.859	30932474
DeepCCS	[M+Na]+	222.282	30932474
AllCCS	[M+H]+	229.7	32859911
AllCCS	[M+H-H2O]+	228.0	32859911
AllCCS	[M+NH4]+	231.2	32859911
AllCCS	[M+Na]+	231.7	32859911
AllCCS	[M-H]-	227.8	32859911
AllCCS	[M+Na-2H]-	229.9	32859911
AllCCS	[M+HCOO]-	232.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Molludistin 2''-rhamnoside	COC1=CC(O)=C2C(=O)C=C(OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1=CC=C(O)C=C1	5209.1	Standard polar	33892256
Molludistin 2''-rhamnoside	COC1=CC(O)=C2C(=O)C=C(OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1=CC=C(O)C=C1	4612.4	Standard non polar	33892256
Molludistin 2''-rhamnoside	COC1=CC(O)=C2C(=O)C=C(OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1=CC=C(O)C=C1	5288.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Molludistin 2''-rhamnoside,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5150.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5156.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5145.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5165.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TMS,isomer #5	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5153.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TMS,isomer #6	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5152.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TMS,isomer #7	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5174.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5075.1	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #10	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5052.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #11	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5056.6	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #12	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5060.1	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #13	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5063.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #14	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5037.1	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #15	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5043.3	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #16	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5076.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #17	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5072.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #18	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5070.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #19	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5041.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5063.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #20	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5058.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #21	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5069.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5047.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5071.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5037.3	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5056.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #7	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5078.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #8	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5101.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TMS,isomer #9	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5078.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	4924.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4873.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4819.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4844.6	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4872.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4874.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4849.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #16	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	4948.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #17	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4918.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #18	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4857.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #19	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4899.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	4891.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #20	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4927.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #21	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4886.3	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4903.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #23	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4872.1	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #24	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4880.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #25	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4865.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #26	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4879.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #27	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4824.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #28	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4859.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #29	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4857.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4933.1	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #30	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4860.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #31	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4834.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #32	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4900.6	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #33	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4911.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #34	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4886.6	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #35	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4898.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4859.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4896.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	4924.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4898.6	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4840.3	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,3TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4865.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	4767.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4702.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4757.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4681.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4719.3	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4693.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4703.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4665.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4685.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4693.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4657.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4758.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4722.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #21	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4771.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #22	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4712.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #23	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4742.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #24	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4728.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #25	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4731.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #26	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4703.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #27	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4740.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #28	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4745.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #29	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4709.3	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4685.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #30	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4719.6	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #31	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4723.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #32	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4723.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #33	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4694.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #34	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4722.6	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #35	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4763.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4705.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	4743.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	4679.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	4686.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4725.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,4TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4740.3	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5346.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5392.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5380.1	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5402.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5388.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5389.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,1TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5358.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5464.4	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #10	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5450.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #11	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5441.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #12	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5457.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5450.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #14	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5424.1	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5418.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #16	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5476.3	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #17	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5455.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #18	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5448.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #19	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5440.2	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5455.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #20	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5424.8	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #21	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5437.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5442.6	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5457.0	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5426.7	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5413.9	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1C1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5480.1	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5483.5	Semi standard non polar	33892256
Molludistin 2''-rhamnoside,2TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5476.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-6333390000-40dd40a5c22a20a1d764	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (1 TMS) - 70eV, Positive	splash10-0gi0-6204397000-3bdcf946e135b96d0b2d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS ("Molludistin 2''-rhamnoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molludistin 2''-rhamnoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Molludistin 2''-rhamnoside 10V, Positive-QTOF	splash10-00kb-0105690000-f5e546dc11433b59f3f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molludistin 2''-rhamnoside 20V, Positive-QTOF	splash10-00kb-0309710000-f4164fb4a38140e97b51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molludistin 2''-rhamnoside 40V, Positive-QTOF	splash10-0002-2319200000-b7bb6355403e3a5c70fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molludistin 2''-rhamnoside 10V, Negative-QTOF	splash10-03di-3112590000-85da739d760d9356c72d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molludistin 2''-rhamnoside 20V, Negative-QTOF	splash10-00kb-3419630000-072b9b51132fc3688196	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molludistin 2''-rhamnoside 40V, Negative-QTOF	splash10-01po-9414200000-2265b4ded8fd94e7605e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molludistin 2''-rhamnoside 10V, Positive-QTOF	splash10-03di-0000090000-fdad201c26a1b713e60d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molludistin 2''-rhamnoside 20V, Positive-QTOF	splash10-03di-0000090000-516c03b6351bd8438cad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molludistin 2''-rhamnoside 40V, Positive-QTOF	splash10-00dm-0230090000-1bfe6bb14a004934a593	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molludistin 2''-rhamnoside 10V, Negative-QTOF	splash10-03di-0000090000-5590049426073792077a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molludistin 2''-rhamnoside 20V, Negative-QTOF	splash10-03xs-0000090000-2fccfa5ca011c117a8cc	2021-09-24	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

FDB016465

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977784

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Molludistin 2''-rhamnoside (HMDB0037418)

MOL for HMDB0037418 (Molludistin 2''-rhamnoside)

3D MOL for HMDB0037418 (Molludistin 2''-rhamnoside)

3D SDF for HMDB0037418 (Molludistin 2''-rhamnoside)

3D-SDF for HMDB0037418 (Molludistin 2''-rhamnoside)

PDB for HMDB0037418 (Molludistin 2''-rhamnoside)

3D PDB for HMDB0037418 (Molludistin 2''-rhamnoside)

SMILES for HMDB0037418 (Molludistin 2''-rhamnoside)

INCHI for HMDB0037418 (Molludistin 2''-rhamnoside)

Structure for HMDB0037418 (Molludistin 2''-rhamnoside)

3D Structure for HMDB0037418 (Molludistin 2''-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra