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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:47:00 UTC

Update Date

2022-03-07 02:55:46 UTC

HMDB ID

HMDB0038464

Secondary Accession Numbers

HMDB38464

Metabolite Identification

Common Name

Nelumboside

Description

Nelumboside belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Nelumboside has been detected, but not quantified in, bilberries (Vaccinium myrtillus) and herbs and spices. This could make nelumboside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Nelumboside.

Structure

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

  Mrv0541 02241221102D          

 45 49  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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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    3.3000    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   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   -1.2375    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
 12 19  1  0  0  0  0
  8 20  1  0  0  0  0
 21 20  1  1  0  0  0
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 22 23  1  0  0  0  0
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 27 28  2  0  0  0  0
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 24 30  1  6  0  0  0
 31 30  1  6  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
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  6  0  0  0
 37 38  1  0  0  0  0
 34 39  1  1  0  0  0
 33 40  1  6  0  0  0
 32 41  1  1  0  0  0
 23 42  1  1  0  0  0
 22 43  1  6  0  0  0
  4 44  1  0  0  0  0
  3 45  1  0  0  0  0
M  END

HMDB0038464
     RDKit          3D
Nelumboside
 73 77  0  0  0  0  0  0  0  0999 V2000
    0.5604    3.5764    1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    2.4469    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    2.2945    2.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    1.3664    0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4661    1.7780   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.5438   -0.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4067    0.7750   -1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.7973   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.2795    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -1.6206   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -2.6740    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -3.9562   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.2593   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -5.5614   -2.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -3.2016   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -3.4369   -3.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.8998   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -0.1103    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397    1.0094    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174    1.1009    2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497    2.2678    3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0451    2.2880    3.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    3.3789    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    3.3643    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    4.5103    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    2.1813    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    2.0251    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.0297    0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.1567   -1.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0829   -1.4896   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.3989   -1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0402    1.3941   -2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    0.9409   -0.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5236   -0.0749   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    0.2019    0.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5510   -0.6218   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.2804   -0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6093   -0.7001   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710   -0.3723   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076   -0.9247    0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5360   -0.0825    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -1.0433    1.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8485   -2.2777    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    0.0250    1.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0663    1.2258    1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    2.0856    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    0.5106    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3522   -2.5107    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -4.7776    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -5.7756   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9515    2.0900    4.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4721    4.2962    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    4.7519    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.2449   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   -2.0444   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.3928   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.8874   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.7829   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    1.2559   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    0.8294   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4630   -1.7758   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980    0.6301   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855   -1.8999    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  2  4  1  0
  4  5  1  0
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  6  7  1  0
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 33  4  1  0
 44 35  1  0
 27  8  1  0
 17 10  1  0
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  6 48  1  1
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 12 50  1  0
 14 51  1  0
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 29 58  1  6
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 31 60  1  6
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 35 63  1  6
 37 64  1  1
 38 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  6
 41 69  1  0
 42 70  1  1
 43 71  1  0
 44 72  1  1
 45 73  1  0
M  END

  Mrv0541 02241221102D          

 45 49  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
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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
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   -1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   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   -1.2375    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
 12 19  1  0  0  0  0
  8 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  6  0  0  0
 31 30  1  6  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
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  6  0  0  0
 37 38  1  0  0  0  0
 34 39  1  1  0  0  0
 33 40  1  6  0  0  0
 32 41  1  1  0  0  0
 23 42  1  1  0  0  0
 22 43  1  6  0  0  0
  4 44  1  0  0  0  0
  3 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038464

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
RFPZGZUMXXMVEL-UBSYNHCDSA-N

> <FORMULA>
C27H28O18

> <MOLECULAR_WEIGHT>
640.5004

> <EXACT_MASS>
640.127564092

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
58.71381262724848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-1.5953964036666657

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.434071477809595

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.834690453858513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477055162128467

> <JCHEM_POLAR_SURFACE_AREA>
302.82

> <JCHEM_REFRACTIVITY>
141.55620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038464
     RDKit          3D
Nelumboside
 73 77  0  0  0  0  0  0  0  0999 V2000
    0.5604    3.5764    1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    2.4469    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    2.2945    2.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    1.3664    0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4661    1.7780   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.5438   -0.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4067    0.7750   -1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.7973   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.2795    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -1.6206   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -2.6740    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -3.9562   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.2593   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -5.5614   -2.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -3.2016   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -3.4369   -3.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.8998   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -0.1103    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397    1.0094    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174    1.1009    2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497    2.2678    3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0451    2.2880    3.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    3.3789    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    3.3643    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    4.5103    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    2.1813    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    2.0251    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.0297    0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.1567   -1.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0829   -1.4896   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.3989   -1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0402    1.3941   -2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    0.9409   -0.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5236   -0.0749   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    0.2019    0.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5510   -0.6218   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.2804   -0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6093   -0.7001   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710   -0.3723   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076   -0.9247    0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5360   -0.0825    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -1.0433    1.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8485   -2.2777    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    0.0250    1.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0663    1.2258    1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    2.0856    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    0.5106    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    0.0218    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -2.5107    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -4.7776    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -5.7756   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -4.2950   -3.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110   -1.1457   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111    0.2003    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9515    2.0900    4.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4721    4.2962    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    4.7519    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.2449   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   -2.0444   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.3928   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.8874   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.7829   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    1.2559   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    0.8294   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -0.1400   -3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -1.7758   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980    0.6301   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855   -1.8999    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2932   -0.6077    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -1.0225    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -2.7443    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -0.1931    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787    1.3311    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 33  4  1  0
 44 35  1  0
 27  8  1  0
 17 10  1  0
 26 19  1  0
  3 46  1  0
  4 47  1  1
  6 48  1  1
 11 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 25 57  1  0
 29 58  1  6
 30 59  1  0
 31 60  1  6
 32 61  1  0
 33 62  1  6
 35 63  1  6
 37 64  1  1
 38 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  6
 41 69  1  0
 42 70  1  1
 43 71  1  0
 44 72  1  1
 45 73  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  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   45  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   45                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    7                                                       
CONECT   18   14                                                            
CONECT   19   12                                                            
CONECT   20    8   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
CONECT   41   32                                                            
CONECT   42   23                                                            
CONECT   43   22                                                            
CONECT   44    4                                                            
CONECT   45    3                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0038464
HETATM    1  O1  UNL     1       0.560   3.576   1.357  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.151   2.447   1.314  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.236   2.294   2.152  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.706   1.366   0.425  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.466   1.778  -0.290  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.078   0.544  -0.632  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.407   0.775  -1.071  1.00  0.00           O  
HETATM    8  C4  UNL     1      -3.477   0.797  -0.225  1.00  0.00           C  
HETATM    9  C5  UNL     1      -4.246  -0.280   0.043  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.071  -1.621  -0.529  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.748  -2.674   0.077  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.683  -3.956  -0.414  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.931  -4.259  -1.550  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.898  -5.561  -2.004  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.267  -3.202  -2.138  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.504  -3.437  -3.267  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.333  -1.900  -1.640  1.00  0.00           C  
HETATM   18  O7  UNL     1      -5.256  -0.110   0.905  1.00  0.00           O  
HETATM   19  C12 UNL     1      -5.540   1.009   1.489  1.00  0.00           C  
HETATM   20  C13 UNL     1      -6.617   1.101   2.382  1.00  0.00           C  
HETATM   21  C14 UNL     1      -6.950   2.268   3.019  1.00  0.00           C  
HETATM   22  O8  UNL     1      -8.045   2.288   3.903  1.00  0.00           O  
HETATM   23  C15 UNL     1      -6.193   3.379   2.766  1.00  0.00           C  
HETATM   24  C16 UNL     1      -5.104   3.364   1.890  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.429   4.510   1.713  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.804   2.181   1.274  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.758   2.025   0.389  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.043   3.030   0.135  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.257  -0.157  -1.621  1.00  0.00           C  
HETATM   30  O11 UNL     1      -0.083  -1.490  -1.181  1.00  0.00           O  
HETATM   31  C20 UNL     1       1.134   0.399  -1.821  1.00  0.00           C  
HETATM   32  O12 UNL     1       1.040   1.394  -2.808  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.753   0.941  -0.543  1.00  0.00           C  
HETATM   34  O13 UNL     1       2.524  -0.075  -0.028  1.00  0.00           O  
HETATM   35  C22 UNL     1       3.863   0.202   0.009  1.00  0.00           C  
HETATM   36  O14 UNL     1       4.551  -0.622  -0.918  1.00  0.00           O  
HETATM   37  C23 UNL     1       5.905  -0.280  -0.869  1.00  0.00           C  
HETATM   38  C24 UNL     1       6.609  -0.700  -2.115  1.00  0.00           C  
HETATM   39  O15 UNL     1       7.971  -0.372  -2.092  1.00  0.00           O  
HETATM   40  C25 UNL     1       6.508  -0.925   0.346  1.00  0.00           C  
HETATM   41  O16 UNL     1       7.536  -0.082   0.815  1.00  0.00           O  
HETATM   42  C26 UNL     1       5.491  -1.043   1.437  1.00  0.00           C  
HETATM   43  O17 UNL     1       4.848  -2.278   1.298  1.00  0.00           O  
HETATM   44  C27 UNL     1       4.410   0.025   1.382  1.00  0.00           C  
HETATM   45  O18 UNL     1       5.066   1.226   1.736  1.00  0.00           O  
HETATM   46  H1  UNL     1       2.196   2.086   3.127  1.00  0.00           H  
HETATM   47  H2  UNL     1       0.369   0.511   1.044  1.00  0.00           H  
HETATM   48  H3  UNL     1      -1.144   0.022   0.342  1.00  0.00           H  
HETATM   49  H4  UNL     1      -5.352  -2.511   0.962  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.203  -4.778   0.048  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.356  -5.776  -2.822  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.357  -4.295  -3.737  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.811  -1.146  -2.188  1.00  0.00           H  
HETATM   54  H9  UNL     1      -7.211   0.200   2.574  1.00  0.00           H  
HETATM   55  H10 UNL     1      -7.951   2.090   4.892  1.00  0.00           H  
HETATM   56  H11 UNL     1      -6.472   4.296   3.283  1.00  0.00           H  
HETATM   57  H12 UNL     1      -3.667   4.752   1.179  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.708  -0.245  -2.634  1.00  0.00           H  
HETATM   59  H14 UNL     1       0.144  -2.044  -1.979  1.00  0.00           H  
HETATM   60  H15 UNL     1       1.786  -0.393  -2.240  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.904   1.887  -2.771  1.00  0.00           H  
HETATM   62  H17 UNL     1       2.454   1.783  -0.779  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.018   1.256  -0.357  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.009   0.829  -0.730  1.00  0.00           H  
HETATM   65  H20 UNL     1       6.203  -0.140  -3.010  1.00  0.00           H  
HETATM   66  H21 UNL     1       6.463  -1.776  -2.330  1.00  0.00           H  
HETATM   67  H22 UNL     1       7.998   0.630  -2.008  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.985  -1.900   0.097  1.00  0.00           H  
HETATM   69  H24 UNL     1       8.293  -0.608   1.195  1.00  0.00           H  
HETATM   70  H25 UNL     1       6.006  -1.023   2.414  1.00  0.00           H  
HETATM   71  H26 UNL     1       5.136  -2.744   0.464  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.619  -0.193   2.118  1.00  0.00           H  
HETATM   73  H28 UNL     1       4.979   1.331   2.717  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   46
CONECT    4    5   33   47
CONECT    5    6
CONECT    6    7   29   48
CONECT    7    8
CONECT    8    9    9   27
CONECT    9   10   18
CONECT   10   11   11   17
CONECT   11   12   49
CONECT   12   13   13   50
CONECT   13   14   15
CONECT   14   51
CONECT   15   16   17   17
CONECT   16   52
CONECT   17   53
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   54
CONECT   21   22   23   23
CONECT   22   55
CONECT   23   24   56
CONECT   24   25   26   26
CONECT   25   57
CONECT   26   27
CONECT   27   28   28
CONECT   29   30   31   58
CONECT   30   59
CONECT   31   32   33   60
CONECT   32   61
CONECT   33   34   62
CONECT   34   35
CONECT   35   36   44   63
CONECT   36   37
CONECT   37   38   40   64
CONECT   38   39   65   66
CONECT   39   67
CONECT   40   41   42   68
CONECT   41   69
CONECT   42   43   44   70
CONECT   43   71
CONECT   44   45   72
CONECT   45   73
END

HMDB0038464
     RDKit          3D
Nelumboside
 73 77  0  0  0  0  0  0  0  0999 V2000
    0.5604    3.5764    1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    2.4469    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    2.2945    2.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    1.3664    0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4661    1.7780   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.5438   -0.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4067    0.7750   -1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.7973   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.2795    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -1.6206   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -2.6740    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -3.9562   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.2593   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -5.5614   -2.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -3.2016   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -3.4369   -3.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.8998   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -0.1103    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397    1.0094    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174    1.1009    2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497    2.2678    3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0451    2.2880    3.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    3.3789    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    3.3643    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    4.5103    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    2.1813    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    2.0251    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.0297    0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.1567   -1.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0829   -1.4896   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.3989   -1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0402    1.3941   -2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    0.9409   -0.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5236   -0.0749   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    0.2019    0.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5510   -0.6218   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.2804   -0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6093   -0.7001   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710   -0.3723   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076   -0.9247    0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5360   -0.0825    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -1.0433    1.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8485   -2.2777    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    0.0250    1.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0663    1.2258    1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    2.0856    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    0.5106    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    0.0218    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -2.5107    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -4.7776    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -5.7756   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -4.2950   -3.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110   -1.1457   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111    0.2003    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9515    2.0900    4.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4721    4.2962    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    4.7519    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.2449   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   -2.0444   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.3928   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.8874   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.7829   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    1.2559   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    0.8294   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -0.1400   -3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -1.7758   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980    0.6301   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855   -1.8999    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2932   -0.6077    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -1.0225    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -2.7443    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -0.1931    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787    1.3311    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 33  4  1  0
 44 35  1  0
 27  8  1  0
 17 10  1  0
 26 19  1  0
  3 46  1  0
  4 47  1  1
  6 48  1  1
 11 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 25 57  1  0
 29 58  1  6
 30 59  1  0
 31 60  1  6
 32 61  1  0
 33 62  1  6
 35 63  1  6
 37 64  1  1
 38 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  6
 41 69  1  0
 42 70  1  1
 43 71  1  0
 44 72  1  1
 45 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₂₈O₁₈

Average Molecular Weight

640.5004

Monoisotopic Molecular Weight

640.127564092

IUPAC Name

(2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

93252-57-4

SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s1

InChI Key

RFPZGZUMXXMVEL-UBSYNHCDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glucuronides

Alternative Parents

Substituents

Flavonoid-3-o-glucuronide
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038464)
Cytoplasm (HMDB: HMDB0038464)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038464)

Source

Exogenous

Exogenous (HMDB: HMDB0038464)

Food

Food (HMDB: HMDB0038464)

Fruit

Berry

Bilberry (FooDB: FOOD00193)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038464)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038464)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	174 - 175 °C	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	8.31 g/L	ALOGPS
logP	0.38	ALOGPS
logP	-1.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	302.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.56 m³·mol⁻¹	ChemAxon
Polarizability	58.71 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
DeepCCS	[M+H]+	236.527	30932474
DeepCCS	[M-H]-	234.426	30932474
DeepCCS	[M-2H]-	268.229	30932474
DeepCCS	[M+Na]+	242.589	30932474
AllCCS	[M+H]+	233.5	32859911
AllCCS	[M+H-H2O]+	232.5	32859911
AllCCS	[M+NH4]+	234.5	32859911
AllCCS	[M+Na]+	234.7	32859911
AllCCS	[M-H]-	231.6	32859911
AllCCS	[M+Na-2H]-	233.9	32859911
AllCCS	[M+HCOO]-	236.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nelumboside	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	6064.8	Standard polar	33892256
Nelumboside	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	5091.5	Standard non polar	33892256
Nelumboside	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	5768.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nelumboside,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5487.6	Semi standard non polar	33892256
Nelumboside,1TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	5497.3	Semi standard non polar	33892256
Nelumboside,1TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	5483.9	Semi standard non polar	33892256
Nelumboside,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5508.8	Semi standard non polar	33892256
Nelumboside,1TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	5513.2	Semi standard non polar	33892256
Nelumboside,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5569.4	Semi standard non polar	33892256
Nelumboside,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5548.0	Semi standard non polar	33892256
Nelumboside,1TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5539.9	Semi standard non polar	33892256
Nelumboside,1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5558.9	Semi standard non polar	33892256
Nelumboside,1TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5476.3	Semi standard non polar	33892256
Nelumboside,1TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5497.3	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5337.3	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5369.0	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5374.9	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5378.0	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5360.5	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5415.0	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5386.7	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[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	5340.4	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	5342.9	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	5347.3	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #19	C[Si](C)(C)O[C@H]1[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	5355.0	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5369.6	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5386.2	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5368.6	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5419.3	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5391.1	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5359.9	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #25	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@H]1O	5348.9	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #26	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)O[C@H](CO)[C@H]1O	5355.4	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #27	C[Si](C)(C)O[C@H]1[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O	5350.3	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #28	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5413.1	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5384.1	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5351.5	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5396.2	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5398.3	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5401.1	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5425.3	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5408.7	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5403.2	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #36	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5387.0	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5362.7	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5365.9	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5369.9	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5399.2	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5371.7	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5338.0	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #42	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5340.9	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #43	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5337.7	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #44	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5347.1	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5389.6	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #46	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5357.8	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5357.9	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5355.6	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5364.8	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5368.9	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #50	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5325.7	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #51	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5337.8	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #52	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5335.6	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #53	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)O[C@@H]1CO	5331.3	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #54	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	5339.6	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #55	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C	5340.6	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5360.8	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5357.4	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5358.0	Semi standard non polar	33892256
Nelumboside,2TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5352.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5207.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5251.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #100	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5249.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #101	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5238.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #102	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5240.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #103	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5242.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #104	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5242.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #105	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5247.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #106	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5245.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #107	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)O[C@@H]1CO	5226.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #108	C[Si](C)(C)O[C@H]1[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[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]1O	5232.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #109	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)O[C@H](CO)[C@H]1O	5232.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5250.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #110	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5241.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #111	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5260.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #112	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5255.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #113	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5261.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #114	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5244.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #115	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5220.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #116	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5230.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #117	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5210.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #118	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5252.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #119	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5257.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5224.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #120	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5257.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #121	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[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](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5256.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #122	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5251.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #123	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5235.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #124	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5213.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #125	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5257.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #126	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5224.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #127	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5200.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #128	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5242.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #129	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5220.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5229.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #130	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	5293.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #131	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5199.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #132	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5208.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #133	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5199.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #134	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5214.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #135	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5258.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #136	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5181.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #137	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5190.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #138	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5178.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #139	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5195.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5217.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #140	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5221.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #141	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5229.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #142	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5225.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #143	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5228.2	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #144	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5223.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #145	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5230.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #146	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5212.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #147	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5172.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #148	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5173.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #149	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5179.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5221.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #150	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[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](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5178.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #151	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5176.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #152	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5231.2	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #153	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5184.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #154	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5229.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #155	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5235.2	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #156	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5188.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #157	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5189.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #158	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5195.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #159	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[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](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5194.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5211.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #160	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5193.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #161	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5199.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #162	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5215.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #163	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5209.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #164	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5216.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #165	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	5224.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5232.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5232.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5202.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5186.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5206.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5197.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5202.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #23	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5192.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #24	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5213.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #25	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5261.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #26	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5274.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5264.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5271.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #29	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5262.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5253.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #30	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5283.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #31	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5244.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5238.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5245.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #34	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5238.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #35	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5257.2	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #36	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5250.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #37	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5248.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #38	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5244.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #39	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5257.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5222.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5244.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #41	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5233.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #42	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5250.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #43	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	5234.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #44	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	5253.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #45	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5247.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5231.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5214.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5288.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5258.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5243.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #50	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[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	5257.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #51	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5247.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #52	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5251.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #53	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5259.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5243.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5215.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #56	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[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	5193.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5198.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5192.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5208.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5215.2	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #60	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5238.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5221.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5197.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #63	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[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	5175.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5181.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #65	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5175.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5192.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #67	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5266.2	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #68	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[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	5253.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #69	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5260.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5226.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #70	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5257.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5269.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #72	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[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	5222.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #73	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5231.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #74	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5231.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #75	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5240.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #76	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[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	5214.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #77	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[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	5218.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #78	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[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	5223.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #79	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)O[C@@H]1CO	5221.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5224.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #80	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	5221.4	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #81	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	5229.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #82	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5257.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #83	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5225.0	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #84	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5223.2	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #85	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5209.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #86	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5205.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #87	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5213.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #88	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5248.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #89	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5232.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5235.8	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #90	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5205.1	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #91	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5207.3	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #92	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5191.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #93	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5187.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #94	C[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5196.7	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #95	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5273.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #96	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5281.9	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #97	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5268.6	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #98	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5267.5	Semi standard non polar	33892256
Nelumboside,3TMS,isomer #99	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5271.3	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5709.9	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	5681.9	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	5673.5	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5691.6	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	5695.9	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5733.7	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5720.4	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5702.3	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5727.7	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5726.7	Semi standard non polar	33892256
Nelumboside,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	5683.9	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5733.5	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5720.5	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5722.3	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5687.7	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5659.5	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5719.2	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5699.1	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5720.7	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5698.3	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O	5703.5	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	5725.1	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5693.0	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5696.0	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5669.0	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5723.9	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5701.4	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5739.4	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O)[C@H]1O	5704.2	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)O[C@H](CO)[C@H]1O	5712.0	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O	5714.0	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5698.7	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5738.1	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5664.4	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5704.7	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5708.9	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5715.7	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	5726.0	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5691.0	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	5710.8	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5676.4	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5723.2	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5684.2	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5689.4	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5722.6	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C(O)=C1)O2	5694.5	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5685.6	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5649.7	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5647.6	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5655.1	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5700.9	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5715.1	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5675.9	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5676.7	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5683.9	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5704.5	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5713.7	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5720.5	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5725.0	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #53	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)O[C@@H]1CO	5694.9	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	5707.3	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #55	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5699.1	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5719.6	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5714.1	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5719.4	Semi standard non polar	33892256
Nelumboside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5709.8	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 - Nelumboside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-5834169000-75656b2b7750eab791d6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nelumboside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	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 - Nelumboside 10V, Positive-QTOF	splash10-0uk9-0139808000-6ba2efa4e51ab831c6c5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 20V, Positive-QTOF	splash10-0udi-0239401000-0c0287d5c5ef9db4ce48	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 40V, Positive-QTOF	splash10-0udr-1946100000-26399b8c6ae6f82d3cd1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 10V, Negative-QTOF	splash10-0ug0-1338539000-ccc52586156462573454	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 20V, Negative-QTOF	splash10-0udi-2329411000-9ede8e167a200914fd3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 40V, Negative-QTOF	splash10-0udi-3936200000-73a9be085bba768cb075	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 10V, Negative-QTOF	splash10-000i-0000009000-70ca1c86ba5b818eb55c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 20V, Negative-QTOF	splash10-0f79-0005009000-7dc45c262f3d0b5869d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 40V, Negative-QTOF	splash10-0udi-0019001000-a57d663fc642ed87faa6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 10V, Positive-QTOF	splash10-0udi-0009002000-fddfddebb95380f04c7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 20V, Positive-QTOF	splash10-0udo-0009009000-1005a9f4ba14e392bc47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nelumboside 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB017823

KNApSAcK ID

Not Available

Chemspider ID

30777256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11968794

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 Nelumboside (HMDB0038464)

MOL for HMDB0038464 (Nelumboside)

3D MOL for HMDB0038464 (Nelumboside)

3D SDF for HMDB0038464 (Nelumboside)

3D-SDF for HMDB0038464 (Nelumboside)

PDB for HMDB0038464 (Nelumboside)

3D PDB for HMDB0038464 (Nelumboside)

SMILES for HMDB0038464 (Nelumboside)

INCHI for HMDB0038464 (Nelumboside)

Structure for HMDB0038464 (Nelumboside)

3D Structure for HMDB0038464 (Nelumboside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra