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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:34:17 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038287

Secondary Accession Numbers

HMDB38287

Metabolite Identification

Common Name

Myricetin 3-neohesperidoside

Description

Myricetin 3-neohesperidoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Myricetin 3-neohesperidoside has been detected, but not quantified in, fruits and herbs and spices. This could make myricetin 3-neohesperidoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myricetin 3-neohesperidoside.

Structure

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


  Mrv0541 05061310212D          

 44 48  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
   -0.7145   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.1434   -3.7125    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  8  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  2  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40  7  1  0  0  0  0
 40 26  1  0  0  0  0
 41 13  1  0  0  0  0
 41 23  1  0  0  0  0
 42 14  1  0  0  0  0
 42 27  1  0  0  0  0
 43 24  1  0  0  0  0
 43 27  1  0  0  0  0
 44 25  1  0  0  0  0
 44 26  1  0  0  0  0
M  END

HMDB0038287
     RDKit          3D
Myricetin 3-neohesperidoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    6.4803    0.3525    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    1.0491    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    0.4503    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.7656    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.1244    1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -0.9305    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -1.2206    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -0.6522   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    0.3588   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    0.2558   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -0.9418    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -1.0111   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878   -2.0459   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2976   -2.0873   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342   -3.0675    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -4.1260    1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -2.9982    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -4.0178    2.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.9380    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    1.3687   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    2.5345   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    3.6269   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    4.8638   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    5.9753   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    5.0199   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    3.9471   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    4.1964   -1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    2.6934   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    1.6340   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.6940   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -2.6305    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -3.2731   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -4.7401   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -4.9469   -0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -3.2074   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -4.4195    0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -2.2262    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -2.7187    1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    2.2362    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    2.6282   -1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    3.0079    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    2.9569    2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556    2.4895    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    3.2729   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -0.7130    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.9004    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572    0.3948   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    0.9800   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    0.3169   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.8744   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.8659    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652   -0.2352   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6177   -1.3371   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3325   -4.1208    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -4.7943    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -1.9770    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    3.4596   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    6.5907   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    5.9853   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    3.7152   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -2.8675   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -5.1525    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -5.2644   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -4.3433   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -2.7611   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -4.4499    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -1.9889    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -2.0193    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    2.6058    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    1.8250   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    4.0539    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.2355    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    2.5067    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    3.8924    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 29 30  2  0
  7 31  1  0
 31 32  1  0
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 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
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 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 37  6  1  0
 29  9  1  0
 19 11  1  0
 28 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
 12 52  1  0
 14 53  1  0
 16 54  1  0
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 22 57  1  0
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 27 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
M  END


  Mrv0541 05061310212D          

 44 48  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
   -0.7145   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.1434   -3.7125    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  8  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  2  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40  7  1  0  0  0  0
 40 26  1  0  0  0  0
 41 13  1  0  0  0  0
 41 23  1  0  0  0  0
 42 14  1  0  0  0  0
 42 27  1  0  0  0  0
 43 24  1  0  0  0  0
 43 27  1  0  0  0  0
 44 25  1  0  0  0  0
 44 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038287

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c1-7-16(33)20(37)22(39)26(40-7)44-25-21(38)18(35)14(6-28)42-27(25)43-24-19(36)15-10(30)4-9(29)5-13(15)41-23(24)8-2-11(31)17(34)12(32)3-8/h2-5,7,14,16,18,20-22,25-35,37-39H,6H2,1H3

> <INCHI_KEY>
LUITYVJNCILVDI-UHFFFAOYSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.68778393488304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-1.1723262966666663

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.077432841601555

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.428091321943995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067042170996

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
142.12599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038287
     RDKit          3D
Myricetin 3-neohesperidoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    6.4803    0.3525    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    1.0491    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    0.4503    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.7656    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.1244    1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -0.9305    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -1.2206    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -0.6522   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    0.3588   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    0.2558   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -0.9418    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -1.0111   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878   -2.0459   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2976   -2.0873   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342   -3.0675    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -4.1260    1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -2.9982    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -4.0178    2.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.9380    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    1.3687   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    2.5345   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    3.6269   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    4.8638   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    5.9753   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    5.0199   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    3.9471   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    4.1964   -1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    2.6934   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    1.6340   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.6940   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -2.6305    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -3.2731   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -4.7401   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -4.9469   -0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -3.2074   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -4.4195    0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -2.2262    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -2.7187    1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    2.2362    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    2.6282   -1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    3.0079    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    2.9569    2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556    2.4895    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    3.2729   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -0.7130    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.9004    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572    0.3948   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    0.9800   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    0.3169   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.8744   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.8659    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652   -0.2352   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6177   -1.3371   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3325   -4.1208    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -4.7943    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -1.9770    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    3.4596   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    6.5907   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    5.9853   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    3.7152   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -2.8675   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -5.1525    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -5.2644   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -4.3433   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -2.7611   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -4.4499    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -1.9889    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -2.0193    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    2.6058    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    1.8250   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    4.0539    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.2355    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    2.5067    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    3.8924    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 37  6  1  0
 29  9  1  0
 19 11  1  0
 28 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
 12 52  1  0
 14 53  1  0
 16 54  1  0
 18 55  1  0
 19 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8   11                                                       
CONECT    3    8   12                                                       
CONECT    4    9   10                                                       
CONECT    5    9   13                                                       
CONECT    6   14   28                                                       
CONECT    7    1   16   40                                                  
CONECT    8    2    3   23                                                  
CONECT    9    4    5   29                                                  
CONECT   10    4   15   30                                                  
CONECT   11    2   17   31                                                  
CONECT   12    3   17   32                                                  
CONECT   13    5   15   41                                                  
CONECT   14    6   18   42                                                  
CONECT   15   10   13   19                                                  
CONECT   16    7   20   33                                                  
CONECT   17   11   12   34                                                  
CONECT   18   14   21   35                                                  
CONECT   19   15   24   36                                                  
CONECT   20   16   22   37                                                  
CONECT   21   18   25   38                                                  
CONECT   22   20   26   39                                                  
CONECT   23    8   24   41                                                  
CONECT   24   19   23   43                                                  
CONECT   25   21   27   44                                                  
CONECT   26   22   40   44                                                  
CONECT   27   25   42   43                                                  
CONECT   28    6                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40    7   26                                                       
CONECT   41   13   23                                                       
CONECT   42   14   27                                                       
CONECT   43   24   27                                                       
CONECT   44   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0038287
HETATM    1  C1  UNL     1       6.480   0.353   0.374  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.143   1.049   0.264  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.180   0.450   1.068  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.925   0.766   0.435  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.915   0.124   1.142  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.437  -0.930   0.375  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.011  -1.221   0.446  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.862  -0.652  -0.450  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.762   0.359  -0.533  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.109   0.256  -0.293  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.824  -0.942   0.093  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.155  -1.011  -0.353  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.988  -2.046  -0.011  1.00  0.00           C  
HETATM   14  O4  UNL     1      -7.298  -2.087  -0.468  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.534  -3.067   0.795  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.383  -4.126   1.145  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.241  -2.998   1.229  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.775  -4.018   2.037  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.385  -1.938   0.882  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.839   1.369  -0.440  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.435   2.535  -0.779  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.292   3.627  -0.901  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.854   4.864  -1.263  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.701   5.975  -1.391  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.513   5.020  -1.513  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.607   3.947  -1.404  1.00  0.00           C  
HETATM   27  O9  UNL     1      -0.305   4.196  -1.671  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.080   2.693  -1.032  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.233   1.634  -0.918  1.00  0.00           C  
HETATM   30  O10 UNL     1      -0.014   1.694  -1.127  1.00  0.00           O  
HETATM   31  O11 UNL     1      -0.163  -2.631   0.504  1.00  0.00           O  
HETATM   32  C21 UNL     1       0.542  -3.273  -0.508  1.00  0.00           C  
HETATM   33  C22 UNL     1       0.172  -4.740  -0.445  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.190  -4.947  -0.630  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.046  -3.207  -0.213  1.00  0.00           C  
HETATM   36  O13 UNL     1       2.554  -4.420   0.203  1.00  0.00           O  
HETATM   37  C24 UNL     1       2.152  -2.226   0.944  1.00  0.00           C  
HETATM   38  O14 UNL     1       1.396  -2.719   1.999  1.00  0.00           O  
HETATM   39  C25 UNL     1       2.795   2.236   0.280  1.00  0.00           C  
HETATM   40  O15 UNL     1       2.925   2.628  -1.074  1.00  0.00           O  
HETATM   41  C26 UNL     1       3.882   3.008   1.007  1.00  0.00           C  
HETATM   42  O16 UNL     1       3.682   2.957   2.380  1.00  0.00           O  
HETATM   43  C27 UNL     1       5.256   2.490   0.685  1.00  0.00           C  
HETATM   44  O17 UNL     1       5.924   3.273  -0.260  1.00  0.00           O  
HETATM   45  H1  UNL     1       6.379  -0.713   0.647  1.00  0.00           H  
HETATM   46  H2  UNL     1       7.074   0.900   1.120  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.957   0.395  -0.623  1.00  0.00           H  
HETATM   48  H4  UNL     1       4.801   0.980  -0.792  1.00  0.00           H  
HETATM   49  H5  UNL     1       3.082   0.317  -0.581  1.00  0.00           H  
HETATM   50  H6  UNL     1       1.853  -0.874  -0.626  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.328  -0.866   1.482  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.565  -0.235  -0.990  1.00  0.00           H  
HETATM   53  H9  UNL     1      -7.618  -1.337  -1.054  1.00  0.00           H  
HETATM   54  H10 UNL     1      -7.333  -4.121   0.794  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.336  -4.794   2.316  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.414  -1.977   1.337  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.339   3.460  -0.696  1.00  0.00           H  
HETATM   58  H14 UNL     1      -4.888   6.591  -0.606  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.134   5.985  -1.800  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.531   3.715  -1.696  1.00  0.00           H  
HETATM   61  H17 UNL     1       0.338  -2.868  -1.508  1.00  0.00           H  
HETATM   62  H18 UNL     1       0.539  -5.152   0.523  1.00  0.00           H  
HETATM   63  H19 UNL     1       0.754  -5.264  -1.241  1.00  0.00           H  
HETATM   64  H20 UNL     1      -1.522  -4.343  -1.327  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.608  -2.761  -1.057  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.531  -4.450   0.054  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.163  -1.989   1.247  1.00  0.00           H  
HETATM   68  H24 UNL     1       1.124  -2.019   2.644  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.831   2.606   0.655  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.719   1.825  -1.631  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.827   4.054   0.634  1.00  0.00           H  
HETATM   72  H28 UNL     1       3.020   2.235   2.567  1.00  0.00           H  
HETATM   73  H29 UNL     1       5.916   2.507   1.601  1.00  0.00           H  
HETATM   74  H30 UNL     1       6.579   3.892   0.110  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   43   48
CONECT    3    4
CONECT    4    5   39   49
CONECT    5    6
CONECT    6    7   37   50
CONECT    7    8   31   51
CONECT    8    9
CONECT    9   10   10   29
CONECT   10   11   20
CONECT   11   12   12   19
CONECT   12   13   52
CONECT   13   14   15   15
CONECT   14   53
CONECT   15   16   17
CONECT   16   54
CONECT   17   18   19   19
CONECT   18   55
CONECT   19   56
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   57
CONECT   23   24   25   25
CONECT   24   58
CONECT   25   26   59
CONECT   26   27   28   28
CONECT   27   60
CONECT   28   29
CONECT   29   30   30
CONECT   31   32
CONECT   32   33   35   61
CONECT   33   34   62   63
CONECT   34   64
CONECT   35   36   37   65
CONECT   36   66
CONECT   37   38   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   43   71
CONECT   42   72
CONECT   43   44   73
CONECT   44   74
END

HMDB0038287
     RDKit          3D
Myricetin 3-neohesperidoside
 74 78  0  0  0  0  0  0  0  0999 V2000
    6.4803    0.3525    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    1.0491    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    0.4503    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.7656    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.1244    1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -0.9305    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -1.2206    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -0.6522   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    0.3588   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    0.2558   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -0.9418    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -1.0111   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878   -2.0459   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2976   -2.0873   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342   -3.0675    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -4.1260    1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -2.9982    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -4.0178    2.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.9380    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    1.3687   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    2.5345   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    3.6269   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    4.8638   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    5.9753   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    5.0199   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    3.9471   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    4.1964   -1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    2.6934   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    1.6340   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.6940   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -2.6305    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -3.2731   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -4.7401   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -4.9469   -0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -3.2074   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -4.4195    0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -2.2262    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -2.7187    1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    2.2362    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    2.6282   -1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    3.0079    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    2.9569    2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556    2.4895    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    3.2729   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -0.7130    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.9004    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572    0.3948   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    0.9800   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    0.3169   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.8744   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.8659    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652   -0.2352   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6177   -1.3371   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3325   -4.1208    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -4.7943    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -1.9770    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    3.4596   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    6.5907   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    5.9853   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    3.7152   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -2.8675   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -5.1525    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -5.2644   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -4.3433   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -2.7611   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -4.4499    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -1.9889    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -2.0193    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    2.6058    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    1.8250   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    4.0539    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.2355    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    2.5067    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    3.8924    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 37  6  1  0
 29  9  1  0
 19 11  1  0
 28 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
 12 52  1  0
 14 53  1  0
 16 54  1  0
 18 55  1  0
 19 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one	HMDB

Chemical Formula

C₂₇H₃₀O₁₇

Average Molecular Weight

626.5169

Monoisotopic Molecular Weight

626.148299534

IUPAC Name

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

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O17/c1-7-16(33)20(37)22(39)26(40-7)44-25-21(38)18(35)14(6-28)42-27(25)43-24-19(36)15-10(30)4-9(29)5-13(15)41-23(24)8-2-11(31)17(34)12(32)3-8/h2-5,7,14,16,18,20-22,25-35,37-39H,6H2,1H3

InChI Key

LUITYVJNCILVDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038287)
Cytoplasm (HMDB: HMDB0038287)

Cytoplasm (HMDB: HMDB0038287)
Extracellular (HMDB: HMDB0038287)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038287)

Source

Exogenous

Food

Food (HMDB: HMDB0038287)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038287)

Not Available

Nutrient (HMDB: HMDB0038287)

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	5.83 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-1.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	285.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.13 m³·mol⁻¹	ChemAxon
Polarizability	58.69 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]+	230.2	30932474
DeepCCS	[M-H]-	228.343	30932474
DeepCCS	[M-2H]-	261.582	30932474
DeepCCS	[M+Na]+	235.883	30932474
AllCCS	[M+H]+	233.3	32859911
AllCCS	[M+H-H2O]+	232.2	32859911
AllCCS	[M+NH4]+	234.4	32859911
AllCCS	[M+Na]+	234.6	32859911
AllCCS	[M-H]-	230.9	32859911
AllCCS	[M+Na-2H]-	233.1	32859911
AllCCS	[M+HCOO]-	235.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricetin 3-neohesperidoside	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	6148.9	Standard polar	33892256
Myricetin 3-neohesperidoside	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	5382.3	Standard non polar	33892256
Myricetin 3-neohesperidoside	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	5763.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myricetin 3-neohesperidoside,1TMS,isomer #1	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5704.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TMS,isomer #10	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5690.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TMS,isomer #2	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5692.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TMS,isomer #3	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5664.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TMS,isomer #4	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5736.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TMS,isomer #5	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5718.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TMS,isomer #6	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5714.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TMS,isomer #7	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5684.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TMS,isomer #8	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5690.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TMS,isomer #9	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5685.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #1	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5599.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #10	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5590.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #11	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5560.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #12	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5637.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #13	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5624.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #14	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5624.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #15	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5599.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #16	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5593.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #17	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5606.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #18	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5587.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #19	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5565.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #2	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5569.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #20	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5631.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #21	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5617.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #22	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5596.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #23	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5588.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #24	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5597.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #25	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5617.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #26	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5587.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #27	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5629.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #28	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5638.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #29	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5625.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #3	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5647.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #30	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5639.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #31	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5604.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #32	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5573.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #33	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5615.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #34	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5601.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #35	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5625.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #36	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5598.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #37	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5547.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #38	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5588.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #39	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5570.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #4	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5632.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #40	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5597.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #41	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5555.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #42	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5536.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #43	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5568.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #44	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5609.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #45	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5600.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #46	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5622.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #5	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5617.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #6	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5633.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #7	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5621.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #8	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5607.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TMS,isomer #9	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5617.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #1	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5433.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #10	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5429.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #100	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5468.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #101	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5517.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #102	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5520.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #103	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5517.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #104	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5522.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #105	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5425.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #106	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5392.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #107	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5431.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #108	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5393.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #109	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5458.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #11	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5399.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #110	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5402.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #111	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5355.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #112	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5421.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #113	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5479.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #114	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5477.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #115	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5481.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #116	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5410.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #117	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5419.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #118	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5382.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #119	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5445.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #12	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5436.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #120	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5396.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #121	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5359.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #122	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5420.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #123	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5435.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #124	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5438.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #125	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5438.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #126	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5407.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #127	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5413.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #128	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5412.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #129	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5502.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #13	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5449.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #14	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5413.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #15	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5373.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #16	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5429.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #17	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5504.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #18	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5531.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #19	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5550.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #2	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5408.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #20	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5529.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #21	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5503.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #22	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5541.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #23	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5508.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #24	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5517.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #25	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5485.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #26	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5459.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #27	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5504.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #28	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5576.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #29	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5517.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #3	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5473.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #30	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5495.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #31	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5525.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #32	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5514.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #33	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5494.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #34	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5526.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #35	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5496.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #36	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5495.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #37	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5495.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #38	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5434.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #39	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5411.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #4	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5441.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #40	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5473.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #41	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5442.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #42	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5493.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #43	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5437.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #44	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5407.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #45	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5459.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #46	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5435.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #47	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5403.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #48	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5466.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #49	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5409.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #5	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5458.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #50	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5376.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #51	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5432.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #52	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5502.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #53	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5558.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #54	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5520.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #55	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5501.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #56	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5536.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #57	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5536.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #58	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5481.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #59	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5459.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #6	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5477.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #60	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5502.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #61	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5546.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #62	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5527.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #63	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5549.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #64	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5486.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #65	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5486.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #66	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5489.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #67	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5440.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #68	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5413.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #69	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5476.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #7	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5445.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #70	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5449.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #71	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5449.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #72	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5419.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #73	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5464.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #74	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5450.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #75	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5421.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #76	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5427.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #77	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5397.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #78	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5444.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #79	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5505.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #8	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5408.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #80	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5534.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #81	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5508.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #82	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5543.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #83	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5495.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #84	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5469.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #85	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5509.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #86	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5506.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #87	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5507.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #88	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5515.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #89	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5461.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #9	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5460.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #90	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5430.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #91	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5448.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #92	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5471.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #93	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5435.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #94	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5490.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #95	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5402.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #96	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5440.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #97	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5392.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #98	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5451.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,3TMS,isomer #99	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5499.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TBDMS,isomer #1	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5921.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TBDMS,isomer #10	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5919.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TBDMS,isomer #2	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5911.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TBDMS,isomer #3	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5859.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TBDMS,isomer #4	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5911.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TBDMS,isomer #5	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5893.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TBDMS,isomer #6	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5889.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TBDMS,isomer #7	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5904.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TBDMS,isomer #8	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5908.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,1TBDMS,isomer #9	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5906.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #1	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5940.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #10	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5934.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #11	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5939.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #12	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5993.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #13	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5968.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #14	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5977.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #15	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5951.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #16	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5940.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #17	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5973.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #18	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5933.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #19	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5935.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #2	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5943.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #20	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5988.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #21	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5963.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #22	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5949.4	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #23	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5934.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #24	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5963.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #25	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5956.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #26	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5950.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #27	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5969.6	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #28	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5973.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #29	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5960.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #3	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	6001.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #30	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6001.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #31	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5937.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #32	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5928.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #33	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5951.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #34	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5936.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #35	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5979.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #36	CC1OC(OC2C(OC3=C(C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5924.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #37	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5902.0	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #38	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5916.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #39	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5898.1	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #4	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5975.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #40	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5949.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #41	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5904.5	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #42	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5894.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #43	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5942.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #44	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5953.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #45	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5957.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #46	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5977.8	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #5	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5979.9	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #6	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5989.2	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #7	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5962.3	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #8	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5950.7	Semi standard non polar	33892256
Myricetin 3-neohesperidoside,2TBDMS,isomer #9	CC1OC(OC2C(OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5982.9	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 - Myricetin 3-neohesperidoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi1-9411053000-4dd44682805e9123677d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9402007000-a19800546faa77c35d21	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricetin 3-neohesperidoside GC-MS (TMS_2_14) - 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 - Myricetin 3-neohesperidoside 10V, Positive-QTOF	splash10-014i-0209604000-a40fc8a6bc8b34037ec3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 20V, Positive-QTOF	splash10-014i-0209300000-3ca7c7c0be281a92d4dc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 40V, Positive-QTOF	splash10-0i00-1908100000-ec004f6c04fcc0e4aa8a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 10V, Negative-QTOF	splash10-02di-3419617000-9c7eccbfdc36c3d3d57b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 20V, Negative-QTOF	splash10-02ta-2729301000-3b08fdf6bf25bf529ac6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 40V, Negative-QTOF	splash10-014i-5925000000-1cff809905a095dcb237	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 10V, Negative-QTOF	splash10-004i-0000009000-43724950f48e7692052a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 20V, Negative-QTOF	splash10-00or-0005009000-a54170072ae4f2df0706	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 40V, Negative-QTOF	splash10-014i-0019001000-7a03a2a4af60f477bb1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 10V, Positive-QTOF	splash10-014i-0009002000-3b7193fd1f933b056892	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 20V, Positive-QTOF	splash10-0190-0009009000-a5253514ab68ccfdfc61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-neohesperidoside 40V, Positive-QTOF	splash10-014i-0009000000-f926ef52b5f0c4a4b877	2021-09-23	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

FDB017613

KNApSAcK ID

C00013965

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73091600

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 Myricetin 3-neohesperidoside (HMDB0038287)

MOL for HMDB0038287 (Myricetin 3-neohesperidoside)

3D MOL for HMDB0038287 (Myricetin 3-neohesperidoside)

3D SDF for HMDB0038287 (Myricetin 3-neohesperidoside)

3D-SDF for HMDB0038287 (Myricetin 3-neohesperidoside)

PDB for HMDB0038287 (Myricetin 3-neohesperidoside)

3D PDB for HMDB0038287 (Myricetin 3-neohesperidoside)

SMILES for HMDB0038287 (Myricetin 3-neohesperidoside)

INCHI for HMDB0038287 (Myricetin 3-neohesperidoside)

Structure for HMDB0038287 (Myricetin 3-neohesperidoside)

3D Structure for HMDB0038287 (Myricetin 3-neohesperidoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra