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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:05:57 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040539

Secondary Accession Numbers

HMDB40539

Metabolite Identification

Common Name

Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside

Description

Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside has been detected, but not quantified in, broad beans (Vicia faba) and pulses. This could make kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside.

Structure

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

  Mrv0541 05061311552D          

 45 49  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    2.8579    0.8250    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
    3.5724    1.2375    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    4.2868    0.8250    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
    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
   -1.4289    2.4750    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
   -2.1434    2.0625    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
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    3.5724   -2.8875    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
   -1.4289    0.8250    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
    0.0000   -4.9500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
   -2.8579    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
   -2.8579    0.8250    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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  2  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 11  2  0  0  0  0
 31 13  1  0  0  0  0
 32 15  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40  9  1  0  0  0  0
 40 11  1  0  0  0  0
 41 10  1  0  0  0  0
 41 28  1  0  0  0  0
 42 14  1  0  0  0  0
 42 28  1  0  0  0  0
 43 16  1  0  0  0  0
 43 26  1  0  0  0  0
 44 17  1  0  0  0  0
 44 29  1  0  0  0  0
 45 27  1  0  0  0  0
 45 29  1  0  0  0  0
M  END

HMDB0040539
     RDKit          3D
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    9.0216   -0.9967    1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -0.4701    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -0.5331    2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    0.0949    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221    0.6229   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090   -0.3957   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    0.1803   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -0.6162   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    0.0456   -1.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.2285   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.3481   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    2.5087   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    2.7501   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    3.8260   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    4.6592    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    5.7578    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    4.4386    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    3.3723    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    1.3914   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132    0.4723   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.5974    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.3848    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -0.2820    0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322    0.7754    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336    1.2621    0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726    0.1287    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5725    0.6223   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -0.8066    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5776   -2.1161    0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4908   -0.5617    2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1430   -1.7808    3.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223    0.3618    2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -0.2157    3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -1.5483   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.6517   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -2.8052   -1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.6716   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -0.8342   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -1.8779   -2.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -1.9683   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -1.9663   -3.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -2.5457   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -3.6723   -2.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -1.4890   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588   -1.9605   -1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515   -1.3468    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051   -0.1796    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051   -1.8078    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    1.0119   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    1.4792    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.9222    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -0.7710   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    2.1550   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    4.0283   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    5.5749    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    5.1387    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    3.1686    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.4908    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942    1.6338    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -0.3675   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3830    1.0047   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1686    1.5377   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9104   -0.1404   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0770   -0.8209    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6175   -2.1343   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295   -0.1530    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6087   -2.5421    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.2998    3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -0.8390    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329   -2.3472   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -3.5538   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -2.6581   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.0347   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -2.8289   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -4.4621   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034   -1.0850   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616   -2.8230   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  1  0
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 17 18  2  0
 11 19  1  0
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 30 32  1  0
 32 33  1  0
 22 34  2  0
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 35 37  2  0
 37 38  1  0
 38 39  2  0
  8 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
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 44  6  1  0
 38 10  1  0
 18 12  1  0
 37 20  1  0
 32 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  8 52  1  0
 13 53  1  0
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 16 55  1  0
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 21 58  1  0
 24 59  1  0
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 27 63  1  0
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 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
M  END

  Mrv0541 05061311552D          

 45 49  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    2.8579    0.8250    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
    3.5724    1.2375    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    4.2868    0.8250    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
    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    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
   -1.4289    0.8250    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
    0.0000   -4.9500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
   -2.8579    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
   -2.8579    0.8250    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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  2  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 11  2  0  0  0  0
 31 13  1  0  0  0  0
 32 15  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40  9  1  0  0  0  0
 40 11  1  0  0  0  0
 41 10  1  0  0  0  0
 41 28  1  0  0  0  0
 42 14  1  0  0  0  0
 42 28  1  0  0  0  0
 43 16  1  0  0  0  0
 43 26  1  0  0  0  0
 44 17  1  0  0  0  0
 44 29  1  0  0  0  0
 45 27  1  0  0  0  0
 45 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040539

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3

> <INCHI_KEY>
GMYLPJSOUAYAGD-UHFFFAOYSA-N

> <FORMULA>
C29H32O16

> <MOLECULAR_WEIGHT>
636.5548

> <EXACT_MASS>
636.169034976

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
61.72196641787495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.621302690666666

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.738012099475478

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102013275072862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

> <JCHEM_POLAR_SURFACE_AREA>
251.3599999999999

> <JCHEM_REFRACTIVITY>
147.04680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040539
     RDKit          3D
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    9.0216   -0.9967    1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -0.4701    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -0.5331    2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    0.0949    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221    0.6229   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090   -0.3957   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    0.1803   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -0.6162   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    0.0456   -1.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.2285   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.3481   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    2.5087   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    2.7501   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    3.8260   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    4.6592    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    5.7578    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    4.4386    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    3.3723    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    1.3914   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132    0.4723   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.5974    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.3848    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -0.2820    0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322    0.7754    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336    1.2621    0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726    0.1287    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5725    0.6223   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -0.8066    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5776   -2.1161    0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4908   -0.5617    2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1430   -1.7808    3.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223    0.3618    2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -0.2157    3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -1.5483   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.6517   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -2.8052   -1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.6716   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -0.8342   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -1.8779   -2.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -1.9683   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -1.9663   -3.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -2.5457   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -3.6723   -2.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -1.4890   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588   -1.9605   -1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515   -1.3468    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051   -0.1796    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051   -1.8078    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    1.0119   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    1.4792    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.9222    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -0.7710   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    2.1550   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    4.0283   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    5.5749    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    5.1387    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    3.1686    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.4908    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942    1.6338    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -0.3675   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3830    1.0047   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1686    1.5377   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9104   -0.1404   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0770   -0.8209    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6175   -2.1343   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295   -0.1530    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6087   -2.5421    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.2998    3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -0.8390    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329   -2.3472   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -3.5538   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -2.6581   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.0347   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -2.8289   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -4.4621   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034   -1.0850   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616   -2.8230   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
  8 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  6  1  0
 38 10  1  0
 18 12  1  0
 37 20  1  0
 32 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  8 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 21 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -11.550   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -6.930   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   14   15                                                       
CONECT    8   14   16                                                       
CONECT    9   17   40                                                       
CONECT   10    1   19   41                                                  
CONECT   11    2   30   40                                                  
CONECT   12    3    4   26                                                  
CONECT   13    5    6   31                                                  
CONECT   14    7    8   42                                                  
CONECT   15    7   18   32                                                  
CONECT   16    8   18   43                                                  
CONECT   17    9   20   44                                                  
CONECT   18   15   16   21                                                  
CONECT   19   10   22   33                                                  
CONECT   20   17   23   34                                                  
CONECT   21   18   27   35                                                  
CONECT   22   19   24   36                                                  
CONECT   23   20   25   37                                                  
CONECT   24   22   28   38                                                  
CONECT   25   23   29   39                                                  
CONECT   26   12   27   43                                                  
CONECT   27   21   26   45                                                  
CONECT   28   24   41   42                                                  
CONECT   29   25   44   45                                                  
CONECT   30   11                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40    9   11                                                       
CONECT   41   10   28                                                       
CONECT   42   14   28                                                       
CONECT   43   16   26                                                       
CONECT   44   17   29                                                       
CONECT   45   27   29                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0040539
HETATM    1  C1  UNL     1       9.022  -0.997   1.857  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.707  -0.470   1.406  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.709  -0.533   2.143  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.603   0.095   0.151  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.422   0.623  -0.382  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.309  -0.396  -0.493  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.172   0.180  -1.020  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.072  -0.616  -1.048  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.057   0.046  -1.838  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.794   0.228  -1.319  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.429   1.348  -0.646  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.271   2.509  -0.387  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.398   2.750  -1.110  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.223   3.826  -0.833  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.875   4.659   0.202  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.700   5.758   0.500  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.739   4.439   0.949  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.942   3.372   0.658  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.831   1.391  -0.172  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.713   0.472  -0.304  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.008   0.597   0.223  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.932  -0.385   0.074  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.195  -0.282   0.579  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.732   0.775   1.292  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.834   1.262   0.546  1.00  0.00           O  
HETATM   26  C18 UNL     1      -7.473   0.129   0.053  1.00  0.00           C  
HETATM   27  C19 UNL     1      -8.572   0.622  -0.875  1.00  0.00           C  
HETATM   28  C20 UNL     1      -7.948  -0.807   1.096  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.578  -2.116   0.714  1.00  0.00           O  
HETATM   30  C21 UNL     1      -7.491  -0.562   2.477  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.143  -1.781   3.104  1.00  0.00           O  
HETATM   32  C22 UNL     1      -6.322   0.362   2.624  1.00  0.00           C  
HETATM   33  O11 UNL     1      -5.281  -0.216   3.361  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.607  -1.548  -0.613  1.00  0.00           C  
HETATM   35  C24 UNL     1      -2.335  -1.652  -1.121  1.00  0.00           C  
HETATM   36  O12 UNL     1      -1.943  -2.805  -1.827  1.00  0.00           O  
HETATM   37  C25 UNL     1      -1.371  -0.672  -0.988  1.00  0.00           C  
HETATM   38  C26 UNL     1      -0.112  -0.834  -1.517  1.00  0.00           C  
HETATM   39  O13 UNL     1       0.187  -1.878  -2.141  1.00  0.00           O  
HETATM   40  C27 UNL     1       3.294  -1.968  -1.652  1.00  0.00           C  
HETATM   41  O14 UNL     1       3.147  -1.966  -3.037  1.00  0.00           O  
HETATM   42  C28 UNL     1       4.635  -2.546  -1.336  1.00  0.00           C  
HETATM   43  O15 UNL     1       4.892  -3.672  -2.114  1.00  0.00           O  
HETATM   44  C29 UNL     1       5.693  -1.489  -1.509  1.00  0.00           C  
HETATM   45  O16 UNL     1       6.959  -1.961  -1.230  1.00  0.00           O  
HETATM   46  H1  UNL     1       9.551  -1.347   0.962  1.00  0.00           H  
HETATM   47  H2  UNL     1       9.605  -0.180   2.361  1.00  0.00           H  
HETATM   48  H3  UNL     1       8.905  -1.808   2.579  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.643   1.012  -1.406  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.040   1.479   0.207  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.133  -0.922   0.466  1.00  0.00           H  
HETATM   52  H7  UNL     1       2.610  -0.771  -0.027  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.713   2.155  -1.960  1.00  0.00           H  
HETATM   54  H9  UNL     1       4.132   4.028  -1.407  1.00  0.00           H  
HETATM   55  H10 UNL     1       4.440   5.575   1.174  1.00  0.00           H  
HETATM   56  H11 UNL     1       1.513   5.139   1.762  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.052   3.169   1.215  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.241   1.491   0.745  1.00  0.00           H  
HETATM   59  H14 UNL     1      -5.094   1.634   1.487  1.00  0.00           H  
HETATM   60  H15 UNL     1      -6.721  -0.368  -0.622  1.00  0.00           H  
HETATM   61  H16 UNL     1      -9.383   1.005  -0.209  1.00  0.00           H  
HETATM   62  H17 UNL     1      -8.169   1.538  -1.398  1.00  0.00           H  
HETATM   63  H18 UNL     1      -8.910  -0.140  -1.587  1.00  0.00           H  
HETATM   64  H19 UNL     1      -9.077  -0.821   1.051  1.00  0.00           H  
HETATM   65  H20 UNL     1      -7.618  -2.134  -0.270  1.00  0.00           H  
HETATM   66  H21 UNL     1      -8.330  -0.153   3.086  1.00  0.00           H  
HETATM   67  H22 UNL     1      -7.609  -2.542   2.658  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.597   1.300   3.160  1.00  0.00           H  
HETATM   69  H24 UNL     1      -4.739  -0.839   2.816  1.00  0.00           H  
HETATM   70  H25 UNL     1      -4.333  -2.347  -0.743  1.00  0.00           H  
HETATM   71  H26 UNL     1      -2.613  -3.554  -1.952  1.00  0.00           H  
HETATM   72  H27 UNL     1       2.508  -2.658  -1.211  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.965  -1.035  -3.308  1.00  0.00           H  
HETATM   74  H29 UNL     1       4.663  -2.829  -0.242  1.00  0.00           H  
HETATM   75  H30 UNL     1       4.665  -4.462  -1.559  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.603  -1.085  -2.554  1.00  0.00           H  
HETATM   77  H32 UNL     1       6.862  -2.823  -0.751  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   49   50
CONECT    6    7   44   51
CONECT    7    8
CONECT    8    9   40   52
CONECT    9   10
CONECT   10   11   11   38
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   53
CONECT   14   15   15   54
CONECT   15   16   17
CONECT   16   55
CONECT   17   18   18   56
CONECT   18   57
CONECT   19   20
CONECT   20   21   21   37
CONECT   21   22   58
CONECT   22   23   34   34
CONECT   23   24
CONECT   24   25   32   59
CONECT   25   26
CONECT   26   27   28   60
CONECT   27   61   62   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   68
CONECT   33   69
CONECT   34   35   70
CONECT   35   36   37   37
CONECT   36   71
CONECT   37   38
CONECT   38   39   39
CONECT   40   41   42   72
CONECT   41   73
CONECT   42   43   44   74
CONECT   43   75
CONECT   44   45   76
CONECT   45   77
END

HMDB0040539
     RDKit          3D
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    9.0216   -0.9967    1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -0.4701    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -0.5331    2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    0.0949    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221    0.6229   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090   -0.3957   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    0.1803   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -0.6162   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    0.0456   -1.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.2285   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.3481   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    2.5087   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    2.7501   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    3.8260   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    4.6592    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    5.7578    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    4.4386    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    3.3723    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    1.3914   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132    0.4723   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.5974    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.3848    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -0.2820    0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322    0.7754    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336    1.2621    0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726    0.1287    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5725    0.6223   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -0.8066    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5776   -2.1161    0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4908   -0.5617    2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1430   -1.7808    3.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223    0.3618    2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -0.2157    3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -1.5483   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.6517   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -2.8052   -1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.6716   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -0.8342   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -1.8779   -2.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -1.9683   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -1.9663   -3.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -2.5457   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -3.6723   -2.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -1.4890   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588   -1.9605   -1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515   -1.3468    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051   -0.1796    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051   -1.8078    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    1.0119   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    1.4792    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.9222    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -0.7710   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    2.1550   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    4.0283   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    5.5749    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    5.1387    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    3.1686    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.4908    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942    1.6338    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -0.3675   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3830    1.0047   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1686    1.5377   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9104   -0.1404   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0770   -0.8209    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6175   -2.1343   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295   -0.1530    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6087   -2.5421    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.2998    3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -0.8390    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329   -2.3472   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -3.5538   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -2.6581   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.0347   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -2.8289   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -4.4621   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034   -1.0850   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616   -2.8230   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
  8 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  6  1  0
 38 10  1  0
 18 12  1  0
 37 20  1  0
 32 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  8 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 21 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
9-fluoro-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione	HMDB
9-Fluoroprednisolone	HMDB
Isoflupredone	HMDB
Kaempferol 3-(6''-acetylgalactoside)-7-rhamnoside	HMDB
(3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₂₉H₃₂O₁₆

Average Molecular Weight

636.5548

Monoisotopic Molecular Weight

636.169034976

IUPAC Name

(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methyl acetate

Traditional Name

(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methyl acetate

CAS Registry Number

124097-45-6

SMILES

CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3

InChI Key

GMYLPJSOUAYAGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040539)
Cytoplasm (HMDB: HMDB0040539)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040539)

Source

Exogenous

Exogenous (HMDB: HMDB0040539)

Food

Food (HMDB: HMDB0040539)

Pulse

Bean

Broad bean (FooDB: FOOD00197)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0040539)
Fabaceae (HMDB: HMDB0040539)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040539)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.64 g/L	ALOGPS
logP	0.45	ALOGPS
logP	-0.62	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.05 m³·mol⁻¹	ChemAxon
Polarizability	61.72 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
DarkChem	[M+H]+	243.928	31661259
DarkChem	[M-H]-	233.278	31661259
DeepCCS	[M+H]+	240.527	30932474
DeepCCS	[M-H]-	238.358	30932474
DeepCCS	[M-2H]-	271.597	30932474
DeepCCS	[M+Na]+	246.342	30932474
AllCCS	[M+H]+	237.4	32859911
AllCCS	[M+H-H2O]+	236.4	32859911
AllCCS	[M+NH4]+	238.3	32859911
AllCCS	[M+Na]+	238.6	32859911
AllCCS	[M-H]-	232.9	32859911
AllCCS	[M+Na-2H]-	235.5	32859911
AllCCS	[M+HCOO]-	238.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O	6076.2	Standard polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O	5028.8	Standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O	5769.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5375.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5400.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5384.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5373.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5400.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5374.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5368.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5376.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5251.2	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5273.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5298.4	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5242.1	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5284.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5266.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5237.2	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5269.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5284.4	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5262.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5230.4	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5222.2	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5190.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5233.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #22	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5281.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #23	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5276.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #24	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5249.4	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #25	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5282.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #26	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5245.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #27	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5262.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #28	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5250.1	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5172.1	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5221.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5247.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5193.2	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5232.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5266.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5233.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5091.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5043.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5078.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5052.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5047.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4982.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5017.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5108.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5035.4	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5075.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5106.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5028.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5126.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5082.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #22	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5122.4	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #23	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5133.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #24	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5166.1	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #25	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5099.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #26	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5143.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #27	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5130.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #28	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5121.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #29	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5048.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5089.1	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #30	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5095.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #31	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5176.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #32	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5106.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #33	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5153.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #34	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5165.2	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #35	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5177.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #36	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5142.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #37	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5126.1	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #38	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5136.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #39	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5178.4	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5133.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #40	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5143.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #41	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5127.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #42	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5138.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #43	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5093.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #44	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5179.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #45	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5142.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #46	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5205.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #47	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5084.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #48	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5094.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #49	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5159.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5066.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #50	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5087.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #51	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5113.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #52	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5159.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #53	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5150.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #54	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5159.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #55	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5149.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #56	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5138.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5106.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5046.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5060.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,3TMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5107.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TBDMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5566.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TBDMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5605.4	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TBDMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5619.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TBDMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5610.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TBDMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5638.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TBDMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5615.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TBDMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5607.1	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,1TBDMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5620.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5662.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5650.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5686.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5667.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5668.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5649.2	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5617.1	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5634.2	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5691.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5669.4	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5639.6	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5619.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5607.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5621.4	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #22	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5682.2	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #23	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5668.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #24	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5637.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #25	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5656.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #26	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5640.8	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #27	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5634.3	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #28	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5645.9	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5582.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5598.5	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5636.0	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5618.1	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5619.7	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5667.1	Semi standard non polar	33892256
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside,2TBDMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5637.3	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 - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-014u-9610357000-e4a621ede149573159b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside GC-MS (TMS_2_16) - 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 - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 10V, Positive-QTOF	splash10-015i-0020903000-b8b6c2af45a332e700ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 20V, Positive-QTOF	splash10-000i-0090600000-1751f8da567b7b9a1814	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 40V, Positive-QTOF	splash10-000i-3290200000-593f8db5429406474523	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 10V, Negative-QTOF	splash10-0a4r-9101414000-b259c4df8a77f6110bac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 20V, Negative-QTOF	splash10-0a4i-9120601000-8c596e95b1012d7c4d38	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 40V, Negative-QTOF	splash10-0a59-9162200000-32211409510f168d1e23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 10V, Positive-QTOF	splash10-000i-0000009000-f14942cf7701f02e1e57	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 20V, Positive-QTOF	splash10-000i-0000009000-19cbe407c5093974100f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 40V, Positive-QTOF	splash10-00kk-2090015000-914e06bbd56491fcb1da	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 10V, Negative-QTOF	splash10-000i-0000009000-a0841540eb37665178fc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 20V, Negative-QTOF	splash10-000i-0030009000-883021be97fa84005629	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside 40V, Negative-QTOF	splash10-0awd-4391003000-8582368ce8c64888161b	2021-09-25	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

FDB020308

KNApSAcK ID

C00005888

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

14353454

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 Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside (HMDB0040539)

MOL for HMDB0040539 (Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside)

3D MOL for HMDB0040539 (Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside)

3D SDF for HMDB0040539 (Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside)

3D-SDF for HMDB0040539 (Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside)

PDB for HMDB0040539 (Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside)

3D PDB for HMDB0040539 (Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside)

SMILES for HMDB0040539 (Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside)

INCHI for HMDB0040539 (Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside)

Structure for HMDB0040539 (Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside)

3D Structure for HMDB0040539 (Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra