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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:54:14 UTC

Update Date

2021-09-23 18:54:14 UTC

HMDB ID

HMDB0302583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Meloside

Description

Meloside, also known as isovitexin 2''-beta-D-O-glucoside or 2'-O-beta-D-glucosylisovitexin, is a member of the class of compounds known as flavonoid c-glycosides. Flavonoid c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Meloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Meloside can be found in muskmelon, which makes meloside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241220482D          

 42 46  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  1  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 22 27  1  6  0  0  0
 21 28  1  1  0  0  0
 20 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  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
 30 35  1  0  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 31 40  1  6  0  0  0
 12 41  1  0  0  0  0
  3 42  1  0  0  0  0
M  END

HMDB0302583
     RDKit          3D
Meloside
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.5183   -0.2738   -2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -0.0514   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    0.5423   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.8358   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    1.4635   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    1.6059   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    2.2817   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012    2.8320    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044    3.5112    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    2.7178    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    2.0445    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.5187    0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.0457    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -0.3533    1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -0.9434    1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -1.2588    3.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -1.2638    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -2.0682    0.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5653   -3.2530    0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -4.2076    0.3955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3948   -5.2938   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -5.7897   -0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -3.8263    0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4475   -4.6520    1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -2.4239    0.9427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3714   -2.0266    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.4961    0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3355   -0.2809    0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.5512    0.1513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4986    1.5193   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    2.1240   -1.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0349    2.7029   -2.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    3.3240   -3.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    3.1427   -0.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0751    3.8950   -1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    2.3572    0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3142    3.2190    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    1.3282    1.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6958    0.4927    2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.9547   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -1.2629   -1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.3586   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    0.7790   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    1.1709   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    2.3853   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309    3.9171    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9794    3.1823    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    1.9306    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.1012    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9827   -2.4615    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0736   -6.1405   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -4.8700   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5834   -2.3154   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.6647   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    0.1338   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    1.3602   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    3.3863   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    1.8573   -3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    4.2972   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    3.7780    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    4.8486   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355    1.8233    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    3.7314    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4270    0.5766    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.1696   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
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 31 34  1  0
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 38 39  1  0
 17 40  1  0
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 40 42  2  0
 42  2  1  0
 11  5  1  0
 42 13  1  0
 27 18  1  0
 38 29  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 16 50  1  0
 18 51  1  1
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 27 60  1  6
 29 61  1  6
 31 62  1  6
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  6
 37 69  1  0
 38 70  1  1
 39 71  1  0
 41 72  1  0
M  END

  Mrv0541 02241220482D          

 42 46  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  1  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 22 27  1  6  0  0  0
 21 28  1  1  0  0  0
 20 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  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
 30 35  1  0  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 31 40  1  6  0  0  0
 12 41  1  0  0  0  0
  3 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302583

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1

> <INCHI_KEY>
RQTTXGQDIROLTQ-FASGCTRLSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.959644976350525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.821467417

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.50206612280177

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196596382383968

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645025606539847

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
138.44549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovitexin 2''-O-β-D-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302583
     RDKit          3D
Meloside
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.5183   -0.2738   -2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -0.0514   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    0.5423   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.8358   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    1.4635   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    1.6059   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    2.2817   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012    2.8320    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044    3.5112    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    2.7178    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    2.0445    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.5187    0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.0457    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -0.3533    1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -0.9434    1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -1.2588    3.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -1.2638    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -2.0682    0.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5653   -3.2530    0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -4.2076    0.3955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3948   -5.2938   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -5.7897   -0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -3.8263    0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4475   -4.6520    1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -2.4239    0.9427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3714   -2.0266    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.4961    0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3355   -0.2809    0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.5512    0.1513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4986    1.5193   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    2.1240   -1.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0349    2.7029   -2.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    3.3240   -3.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    3.1427   -0.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0751    3.8950   -1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    2.3572    0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3142    3.2190    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    1.3282    1.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6958    0.4927    2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.9547   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -1.2629   -1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.3586   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    0.7790   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    1.1709   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    2.3853   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309    3.9171    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9794    3.1823    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    1.9306    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.1012    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -1.0208    3.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -2.4615    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -4.7486    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -6.1405   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -4.8700   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -5.7109   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -4.0711   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -5.4921    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -2.1736    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -2.3154   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.6647   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    0.1338   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    1.3602   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    3.3863   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    1.8573   -3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    4.2972   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    3.7780    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    4.8486   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355    1.8233    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    3.7314    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.8572    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    0.5766    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.1696   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 17 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 11  5  1  0
 42 13  1  0
 27 18  1  0
 38 29  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 16 50  1  0
 18 51  1  1
 20 52  1  1
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  6
 24 57  1  0
 25 58  1  1
 26 59  1  0
 27 60  1  6
 29 61  1  6
 31 62  1  6
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  6
 37 69  1  0
 38 70  1  1
 39 71  1  0
 41 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    7                                                       
CONECT   18   14                                                            
CONECT   19   13   20   24                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   31                                                            
CONECT   41   12                                                            
CONECT   42    3                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0302583
HETATM    1  O1  UNL     1       2.518  -0.274  -2.769  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.988  -0.051  -1.632  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.258   0.542  -1.567  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.869   0.836  -0.376  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.184   1.463  -0.251  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.088   1.606  -1.274  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.304   2.282  -1.134  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.601   2.832   0.105  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.804   3.511   0.281  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.719   2.718   1.180  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.548   2.045   0.978  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.188   0.519   0.710  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.993  -0.046   0.698  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.370  -0.353   1.910  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.142  -0.943   1.909  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.516  -1.259   3.123  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.446  -1.264   0.734  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.780  -2.068   0.839  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.565  -3.253   0.029  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.435  -4.208   0.395  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.395  -5.294  -0.723  1.00  0.00           C  
HETATM   22  O6  UNL     1      -0.118  -5.790  -0.895  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.879  -3.826   0.559  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.447  -4.652   1.519  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.130  -2.424   0.943  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.371  -2.027   0.528  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.018  -1.496   0.215  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.336  -0.281   0.709  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.223   0.551   0.151  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.499   1.519  -0.663  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.558   2.124  -1.389  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.035   2.703  -2.672  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.064   3.324  -3.366  1.00  0.00           O  
HETATM   34  C23 UNL     1      -4.172   3.143  -0.466  1.00  0.00           C  
HETATM   35  O12 UNL     1      -5.075   3.895  -1.180  1.00  0.00           O  
HETATM   36  C24 UNL     1      -4.878   2.357   0.618  1.00  0.00           C  
HETATM   37  O13 UNL     1      -5.314   3.219   1.641  1.00  0.00           O  
HETATM   38  C25 UNL     1      -3.946   1.328   1.205  1.00  0.00           C  
HETATM   39  O14 UNL     1      -4.696   0.493   2.027  1.00  0.00           O  
HETATM   40  C26 UNL     1       1.074  -0.955  -0.460  1.00  0.00           C  
HETATM   41  O15 UNL     1       0.417  -1.263  -1.612  1.00  0.00           O  
HETATM   42  C27 UNL     1       2.327  -0.359  -0.464  1.00  0.00           C  
HETATM   43  H1  UNL     1       4.780   0.779  -2.491  1.00  0.00           H  
HETATM   44  H2  UNL     1       6.861   1.171  -2.238  1.00  0.00           H  
HETATM   45  H3  UNL     1       9.008   2.385  -1.954  1.00  0.00           H  
HETATM   46  H4  UNL     1      10.031   3.917   1.199  1.00  0.00           H  
HETATM   47  H5  UNL     1       7.979   3.182   2.148  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.845   1.931   1.776  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.932  -0.101   2.821  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.986  -1.021   3.987  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.983  -2.462   1.835  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.089  -4.749   1.287  1.00  0.00           H  
HETATM   53  H11 UNL     1      -2.074  -6.140  -0.451  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.763  -4.870  -1.661  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.450  -5.711  -0.088  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.408  -4.071  -0.418  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.921  -5.492   1.655  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.977  -2.174   1.991  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.583  -2.315  -0.384  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.243  -1.665  -0.813  1.00  0.00           H  
HETATM   61  H19 UNL     1      -3.889   0.134  -0.604  1.00  0.00           H  
HETATM   62  H20 UNL     1      -4.373   1.360  -1.590  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.204   3.386  -2.421  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.643   1.857  -3.301  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.017   4.297  -3.247  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.376   3.778   0.019  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.015   4.849  -0.925  1.00  0.00           H  
HETATM   68  H26 UNL     1      -5.735   1.823   0.167  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.054   3.731   1.247  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.190   1.857   1.886  1.00  0.00           H  
HETATM   71  H29 UNL     1      -4.427   0.577   2.982  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.669  -1.170  -2.527  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   42
CONECT    3    4    4   43
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   44
CONECT    7    8    8   45
CONECT    8    9   10
CONECT    9   46
CONECT   10   11   11   47
CONECT   11   48
CONECT   12   13
CONECT   13   14   14   42
CONECT   14   15   49
CONECT   15   16   17   17
CONECT   16   50
CONECT   17   18   40
CONECT   18   19   27   51
CONECT   19   20
CONECT   20   21   23   52
CONECT   21   22   53   54
CONECT   22   55
CONECT   23   24   25   56
CONECT   24   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   60
CONECT   28   29
CONECT   29   30   38   61
CONECT   30   31
CONECT   31   32   34   62
CONECT   32   33   63   64
CONECT   33   65
CONECT   34   35   36   66
CONECT   35   67
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   70
CONECT   39   71
CONECT   40   41   42   42
CONECT   41   72
END

HMDB0302583
     RDKit          3D
Meloside
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.5183   -0.2738   -2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -0.0514   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    0.5423   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.8358   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    1.4635   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    1.6059   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    2.2817   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012    2.8320    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044    3.5112    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    2.7178    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    2.0445    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.5187    0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.0457    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -0.3533    1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -0.9434    1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -1.2588    3.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -1.2638    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -2.0682    0.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5653   -3.2530    0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -4.2076    0.3955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3948   -5.2938   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -5.7897   -0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -3.8263    0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4475   -4.6520    1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -2.4239    0.9427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3714   -2.0266    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.4961    0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3355   -0.2809    0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.5512    0.1513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4986    1.5193   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    2.1240   -1.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0349    2.7029   -2.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    3.3240   -3.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    3.1427   -0.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0751    3.8950   -1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    2.3572    0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3142    3.2190    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    1.3282    1.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6958    0.4927    2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.9547   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -1.2629   -1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.3586   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    0.7790   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    1.1709   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    2.3853   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309    3.9171    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9794    3.1823    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    1.9306    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.1012    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -1.0208    3.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -2.4615    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -4.7486    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -6.1405   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -4.8700   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -5.7109   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -4.0711   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -5.4921    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -2.1736    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -2.3154   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.6647   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    0.1338   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    1.3602   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    3.3863   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    1.8573   -3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    4.2972   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    3.7780    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    4.8486   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355    1.8233    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    3.7314    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.8572    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    0.5766    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.1696   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 17 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 11  5  1  0
 42 13  1  0
 27 18  1  0
 38 29  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 16 50  1  0
 18 51  1  1
 20 52  1  1
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  6
 24 57  1  0
 25 58  1  1
 26 59  1  0
 27 60  1  6
 29 61  1  6
 31 62  1  6
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  6
 37 69  1  0
 38 70  1  1
 39 71  1  0
 41 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-O-beta-D-Glucosylisovitexin	ChEBI
Isovitexin 2''-beta-D-O-glucoside	ChEBI
Isovitexin 2''-O-glucoside	ChEBI
Meloside a	ChEBI
2'-O-b-D-Glucosylisovitexin	Generator
2'-O-Β-D-glucosylisovitexin	Generator
Isovitexin 2''-b-D-O-glucoside	Generator
Isovitexin 2''-β-D-O-glucoside	Generator
2''-O-(b-D-Glucosyl)isovitexin	Generator
2''-O-(Β-D-glucosyl)isovitexin	Generator
Isovitexin 2''-O-b-D-glucoside	Generator
Isovitexin 2''-O-β-D-glucoside	Generator
Isovitexin 2''-O-beta-glucoside	MeSH

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

isovitexin 2''-O-β-D-glucoside

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1

InChI Key

RQTTXGQDIROLTQ-FASGCTRLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

disaccharide derivative (CHEBI:75432 )
C-glycosyl compound (CHEBI:75432 )
trihydroxyflavone (CHEBI:75432 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302583)

Food

Gourd

Muskmelon (FooDB: FOOD00064)

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	-0.67	ALOGPS
logP	-1.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.45 m³·mol⁻¹	ChemAxon
Polarizability	56.96 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.676	32859911
AllCCS	[M+H-H2O]+	232.243	32859911
AllCCS	[M+Na]+	235.336	32859911
AllCCS	[M+NH4]+	234.97	32859911
AllCCS	[M-H]-	231.84	32859911
AllCCS	[M+Na-2H]-	234.28	32859911
AllCCS	[M+HCOO]-	237.105	32859911
DeepCCS	[M+H]+	227.426	30932474
DeepCCS	[M-H]-	225.234	30932474
DeepCCS	[M-2H]-	259.107	30932474
DeepCCS	[M+Na]+	233.557	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Meloside,2TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	5096.4	Semi standard non polar	33892256
Meloside,2TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	4797.9	Standard non polar	33892256
Meloside,2TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	7608.2	Standard polar	33892256
Meloside,3TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4965.8	Semi standard non polar	33892256
Meloside,3TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4822.6	Standard non polar	33892256
Meloside,3TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	7069.3	Standard polar	33892256
Meloside,3TMS,isomer #43	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	4952.0	Semi standard non polar	33892256
Meloside,3TMS,isomer #43	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	4781.0	Standard non polar	33892256
Meloside,3TMS,isomer #43	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	6915.1	Standard polar	33892256
Meloside,3TMS,isomer #49	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4945.4	Semi standard non polar	33892256
Meloside,3TMS,isomer #49	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4788.3	Standard non polar	33892256
Meloside,3TMS,isomer #49	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	6905.6	Standard polar	33892256
Meloside,3TMS,isomer #58	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	5006.6	Semi standard non polar	33892256
Meloside,3TMS,isomer #58	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4766.1	Standard non polar	33892256
Meloside,3TMS,isomer #58	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	7014.4	Standard polar	33892256
Meloside,3TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	4976.1	Semi standard non polar	33892256
Meloside,3TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	4803.6	Standard non polar	33892256
Meloside,3TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	7014.3	Standard polar	33892256
Meloside,3TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	4995.7	Semi standard non polar	33892256
Meloside,3TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	4778.1	Standard non polar	33892256
Meloside,3TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	6951.3	Standard polar	33892256
Meloside,3TMS,isomer #63	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4940.1	Semi standard non polar	33892256
Meloside,3TMS,isomer #63	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4774.9	Standard non polar	33892256
Meloside,3TMS,isomer #63	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	7032.9	Standard polar	33892256
Meloside,4TMS,isomer #100	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	4845.1	Semi standard non polar	33892256
Meloside,4TMS,isomer #100	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	4791.4	Standard non polar	33892256
Meloside,4TMS,isomer #100	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	6551.9	Standard polar	33892256
Meloside,4TMS,isomer #102	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	4867.0	Semi standard non polar	33892256
Meloside,4TMS,isomer #102	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	4762.0	Standard non polar	33892256
Meloside,4TMS,isomer #102	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	6490.2	Standard polar	33892256
Meloside,4TMS,isomer #104	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4803.8	Semi standard non polar	33892256
Meloside,4TMS,isomer #104	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4774.7	Standard non polar	33892256
Meloside,4TMS,isomer #104	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6524.9	Standard polar	33892256
Meloside,4TMS,isomer #114	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4842.1	Semi standard non polar	33892256
Meloside,4TMS,isomer #114	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4757.2	Standard non polar	33892256
Meloside,4TMS,isomer #114	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	6504.1	Standard polar	33892256
Meloside,4TMS,isomer #115	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1	4827.2	Semi standard non polar	33892256
Meloside,4TMS,isomer #115	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1	4789.9	Standard non polar	33892256
Meloside,4TMS,isomer #115	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1	6548.9	Standard polar	33892256
Meloside,4TMS,isomer #117	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1	4861.1	Semi standard non polar	33892256
Meloside,4TMS,isomer #117	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1	4758.7	Standard non polar	33892256
Meloside,4TMS,isomer #117	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1	6487.9	Standard polar	33892256
Meloside,4TMS,isomer #119	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4786.8	Semi standard non polar	33892256
Meloside,4TMS,isomer #119	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4774.6	Standard non polar	33892256
Meloside,4TMS,isomer #119	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6518.7	Standard polar	33892256
Meloside,4TMS,isomer #124	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4856.3	Semi standard non polar	33892256
Meloside,4TMS,isomer #124	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4758.2	Standard non polar	33892256
Meloside,4TMS,isomer #124	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	6543.2	Standard polar	33892256
Meloside,4TMS,isomer #125	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4842.1	Semi standard non polar	33892256
Meloside,4TMS,isomer #125	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4792.3	Standard non polar	33892256
Meloside,4TMS,isomer #125	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	6583.1	Standard polar	33892256
Meloside,4TMS,isomer #127	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4862.3	Semi standard non polar	33892256
Meloside,4TMS,isomer #127	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	4763.1	Standard non polar	33892256
Meloside,4TMS,isomer #127	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1	6522.0	Standard polar	33892256
Meloside,4TMS,isomer #129	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4812.3	Semi standard non polar	33892256
Meloside,4TMS,isomer #129	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4775.3	Standard non polar	33892256
Meloside,4TMS,isomer #129	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6557.5	Standard polar	33892256
Meloside,4TMS,isomer #131	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4908.3	Semi standard non polar	33892256
Meloside,4TMS,isomer #131	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4772.2	Standard non polar	33892256
Meloside,4TMS,isomer #131	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	6619.3	Standard polar	33892256
Meloside,4TMS,isomer #133	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4918.5	Semi standard non polar	33892256
Meloside,4TMS,isomer #133	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	4748.3	Standard non polar	33892256
Meloside,4TMS,isomer #133	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1	6577.1	Standard polar	33892256
Meloside,4TMS,isomer #135	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4844.0	Semi standard non polar	33892256
Meloside,4TMS,isomer #135	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4751.1	Standard non polar	33892256
Meloside,4TMS,isomer #135	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	6592.4	Standard polar	33892256
Meloside,4TMS,isomer #138	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	4853.2	Semi standard non polar	33892256
Meloside,4TMS,isomer #138	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	4760.8	Standard non polar	33892256
Meloside,4TMS,isomer #138	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1	6590.3	Standard polar	33892256
Meloside,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4869.2	Semi standard non polar	33892256
Meloside,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4788.2	Standard non polar	33892256
Meloside,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6629.3	Standard polar	33892256
Meloside,4TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4874.1	Semi standard non polar	33892256
Meloside,4TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4795.7	Standard non polar	33892256
Meloside,4TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6605.5	Standard polar	33892256
Meloside,4TMS,isomer #65	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4881.5	Semi standard non polar	33892256
Meloside,4TMS,isomer #65	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4839.2	Standard non polar	33892256
Meloside,4TMS,isomer #65	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6650.9	Standard polar	33892256
Meloside,4TMS,isomer #75	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4852.5	Semi standard non polar	33892256
Meloside,4TMS,isomer #75	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4803.6	Standard non polar	33892256
Meloside,4TMS,isomer #75	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6575.0	Standard polar	33892256
Meloside,4TMS,isomer #76	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4828.7	Semi standard non polar	33892256
Meloside,4TMS,isomer #76	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4800.9	Standard non polar	33892256
Meloside,4TMS,isomer #76	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	6532.2	Standard polar	33892256
Meloside,4TMS,isomer #77	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4862.0	Semi standard non polar	33892256
Meloside,4TMS,isomer #77	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4787.1	Standard non polar	33892256
Meloside,4TMS,isomer #77	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	6540.4	Standard polar	33892256
Meloside,4TMS,isomer #90	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	4835.9	Semi standard non polar	33892256
Meloside,4TMS,isomer #90	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	4748.1	Standard non polar	33892256
Meloside,4TMS,isomer #90	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	6451.0	Standard polar	33892256
Meloside,4TMS,isomer #99	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4856.0	Semi standard non polar	33892256
Meloside,4TMS,isomer #99	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	4757.0	Standard non polar	33892256
Meloside,4TMS,isomer #99	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2	6510.1	Standard polar	33892256
Meloside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	5479.9	Semi standard non polar	33892256
Meloside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	5268.7	Standard non polar	33892256
Meloside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	7310.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 10V, Positive-QTOF	splash10-00o1-0100980000-7b111821dedaef51478e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 20V, Positive-QTOF	splash10-0159-0100910000-b5cf2d8afe8420b67a4c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 40V, Positive-QTOF	splash10-00kb-2597610000-0383fb45f9177024e5bb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 10V, Negative-QTOF	splash10-002f-1110590000-e4d05a8e9819ea8da0f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 20V, Negative-QTOF	splash10-01sl-4713940000-07722737d0a58965f1f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 40V, Negative-QTOF	splash10-03gl-5926300000-58fa5addcce7f7ed9127	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 10V, Positive-QTOF	splash10-0002-0000090000-54e89fd530db4e77b6eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 20V, Positive-QTOF	splash10-0002-0000090000-54e89fd530db4e77b6eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 40V, Positive-QTOF	splash10-004j-0400980000-c6c96f609f5462c4a2b2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 10V, Negative-QTOF	splash10-0006-0000090000-c2b3948e01c1f6089ea8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 20V, Negative-QTOF	splash10-0006-0000090000-888637a47809c9cf248e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meloside 40V, Negative-QTOF	splash10-0a6r-0900530000-39fd5e23f8dd6ec78743	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

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

75432

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 Meloside (HMDB0302583)

MOL for HMDB0302583 (Meloside)

3D MOL for HMDB0302583 (Meloside)

3D SDF for HMDB0302583 (Meloside)

3D-SDF for HMDB0302583 (Meloside)

PDB for HMDB0302583 (Meloside)

3D PDB for HMDB0302583 (Meloside)

SMILES for HMDB0302583 (Meloside)

INCHI for HMDB0302583 (Meloside)

Structure for HMDB0302583 (Meloside)

3D Structure for HMDB0302583 (Meloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra