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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:28:50 UTC

Update Date

2021-09-24 09:28:50 UTC

HMDB ID

HMDB0304398

Secondary Accession Numbers

None

Metabolite Identification

Common Name

kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside

Description

Kaempferol 3-o-beta-d-glucosyl-(1->2)-glucoside is also known as kaempferol-3-O-sophoroside. Kaempferol 3-o-beta-d-glucosyl-(1->2)-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-glucosyl-(1->2)-glucoside can be found in a number of food items such as macadamia nut, abalone, savoy cabbage, and sago palm, which makes kaempferol 3-o-beta-d-glucosyl-(1->2)-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131517152D          

 53 57  0  0  1  0            999 V2000
    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
    5.7158   -4.9500    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
    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
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  5  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
    7.1447   -4.1250    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
    1.4289    0.0000    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
    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
    6.4302   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  6  0  0  0
 15  8  1  6  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  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  7  1  0  0  0  0
 29  8  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
 17 33  1  1  0  0  0
 18 34  1  1  0  0  0
 35 19  2  0  0  0  0
 20 36  1  1  0  0  0
 21 37  1  1  0  0  0
 22 38  1  1  0  0  0
 39 13  1  0  0  0  0
 39 23  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
 42 24  1  0  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 43  1  6  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
 17 46  1  6  0  0  0
 18 47  1  6  0  0  0
 20 48  1  1  0  0  0
 21 49  1  1  0  0  0
 22 50  1  6  0  0  0
 25 51  1  6  0  0  0
 26 52  1  1  0  0  0
 27 53  1  1  0  0  0
M  CHG  1  30  -1
M  END

HMDB0304398
     RDKit          3D
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.1409    1.6325   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    1.4775   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.2024   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -0.8413   -1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -1.4497   -0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6663   -2.7574   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -3.5407    0.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3350   -4.9820    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -5.8688    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -3.5267    0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3580   -3.0160    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -2.6047   -0.9523 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9758   -3.0111   -2.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -1.2576   -0.4916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8699   -0.7935    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    0.3688    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1289    1.3127    1.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    2.5258    1.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0142    2.9556    2.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.2203    2.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    2.6882    0.4000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.2654   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.4527    0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9971    1.5076    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    0.1980    0.6665 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6317   -0.9289    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.0349   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -1.3187   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -2.4785   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -3.6670   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247   -3.7129   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -4.9210   -0.9023 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9550   -2.5654   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -1.3971   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045    1.0506   -0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    2.2519   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    3.3280   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    4.6102   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    5.6846    0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    4.9114   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    3.8427   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    4.1735   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    2.5513   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.8522    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -3.3163    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -5.0492    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -5.1811   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -5.8982    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -4.5166   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -3.2640    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.4665   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -2.2300   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.5846   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    0.7419   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    3.2813    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    3.0377    3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    2.2567    3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    4.7273    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    3.4346    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    2.8386   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    1.3084   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    2.4029    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.1989    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.8363   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -2.4556   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -4.5272   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9429   -2.6238    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729   -0.5140    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    3.0958   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    5.9081    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    5.9167   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    3.6290   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 14  5  1  0
 25 16  1  0
 34 28  1  0
 43 36  1  0
  5 44  1  1
  7 45  1  1
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 12 51  1  6
 13 52  1  0
 14 53  1  6
 16 54  1  6
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  1
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  1
 26 64  1  0
 29 65  1  0
 30 66  1  0
 33 67  1  0
 34 68  1  0
 37 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
M  CHG  1  32  -1
M  END


  Mrv1533007131517152D          

 53 57  0  0  1  0            999 V2000
    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
    5.7158   -4.9500    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
    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
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  5  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
    7.1447   -4.1250    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
    1.4289    0.0000    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
    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
    6.4302   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  6  0  0  0
 15  8  1  6  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  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  7  1  0  0  0  0
 29  8  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
 17 33  1  1  0  0  0
 18 34  1  1  0  0  0
 35 19  2  0  0  0  0
 20 36  1  1  0  0  0
 21 37  1  1  0  0  0
 22 38  1  1  0  0  0
 39 13  1  0  0  0  0
 39 23  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
 42 24  1  0  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 43  1  6  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
 17 46  1  6  0  0  0
 18 47  1  6  0  0  0
 20 48  1  1  0  0  0
 21 49  1  1  0  0  0
 22 50  1  6  0  0  0
 25 51  1  6  0  0  0
 26 52  1  1  0  0  0
 27 53  1  1  0  0  0
M  CHG  1  30  -1
M  END
> <DATABASE_ID>
HMDB0304398

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CO)O[C@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C([O-])C=C2)[C@@]([H])(O[C@@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/p-1/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m0/s1

> <INCHI_KEY>
LKZDFKLGDGSGEO-WWXIKMEQSA-M

> <FORMULA>
C27H29O16

> <MOLECULAR_WEIGHT>
609.514

> <EXACT_MASS>
609.146108434

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.277811987322096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)benzen-1-olate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.6121056200000001

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869697805988558

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372347146052017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

> <JCHEM_POLAR_SURFACE_AREA>
268.34999999999997

> <JCHEM_REFRACTIVITY>
150.25820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304398
     RDKit          3D
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.1409    1.6325   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    1.4775   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.2024   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -0.8413   -1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -1.4497   -0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6663   -2.7574   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -3.5407    0.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3350   -4.9820    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -5.8688    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -3.5267    0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3580   -3.0160    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -2.6047   -0.9523 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9758   -3.0111   -2.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -1.2576   -0.4916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8699   -0.7935    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    0.3688    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1289    1.3127    1.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    2.5258    1.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0142    2.9556    2.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.2203    2.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    2.6882    0.4000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.2654   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.4527    0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9971    1.5076    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    0.1980    0.6665 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6317   -0.9289    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.0349   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -1.3187   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -2.4785   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -3.6670   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247   -3.7129   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -4.9210   -0.9023 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9550   -2.5654   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -1.3971   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045    1.0506   -0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    2.2519   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    3.3280   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    4.6102   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    5.6846    0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    4.9114   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    3.8427   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    4.1735   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    2.5513   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.8522    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -3.3163    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -5.0492    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -5.1811   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -5.8982    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -4.5166   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -3.2640    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.4665   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -2.2300   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.5846   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    0.7419   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    3.2813    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    3.0377    3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    2.2567    3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    4.7273    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    3.4346    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    2.8386   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    1.3084   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    2.4029    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.1989    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.8363   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -2.4556   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -4.5272   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9429   -2.6238    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729   -0.5140    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    3.0958   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    5.9081    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    5.9167   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    3.6290   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 14  5  1  0
 25 16  1  0
 34 28  1  0
 43 36  1  0
  5 44  1  1
  7 45  1  1
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 12 51  1  6
 13 52  1  0
 14 53  1  6
 16 54  1  6
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  1
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  1
 26 64  1  0
 29 65  1  0
 30 66  1  0
 33 67  1  0
 34 68  1  0
 37 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
M  CHG  1  32  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   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      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   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      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      -2.667   0.000   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      13.337  -7.700   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      13.337  -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      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   0.000   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       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      12.003  -8.470   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      13.337  -6.160   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.669  -6.160   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   12                                                       
CONECT    6   11   13                                                       
CONECT    7   14   28                                                       
CONECT    8   15   29                                                       
CONECT    9    1    2   23                                                  
CONECT   10    3    4   30                                                  
CONECT   11    5    6   31                                                  
CONECT   12    5   16   32                                                  
CONECT   13    6   16   39                                                  
CONECT   14    7   17   40   44                                             
CONECT   15    8   18   41   45                                             
CONECT   16   12   13   19                                                  
CONECT   17   14   20   33   46                                             
CONECT   18   15   21   34   47                                             
CONECT   19   16   24   35                                                  
CONECT   20   17   22   36   48                                             
CONECT   21   18   25   37   49                                             
CONECT   22   20   26   38   50                                             
CONECT   23    9   24   39                                                  
CONECT   24   19   23   42                                                  
CONECT   25   21   27   43   51                                             
CONECT   26   22   40   43   52                                             
CONECT   27   25   41   42   53                                             
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   13   23                                                       
CONECT   40   14   26                                                       
CONECT   41   15   27                                                       
CONECT   42   24   27                                                       
CONECT   43   25   26                                                       
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

COMPND    HMDB0304398
HETATM    1  O1  UNL     1      -0.141   1.632  -1.045  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.372   1.477  -0.892  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.938   0.202  -0.985  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.046  -0.841  -1.242  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.316  -1.450  -0.170  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.666  -2.757  -0.066  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.147  -3.541   0.730  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.335  -4.982   0.560  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.401  -5.869   1.309  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.591  -3.527   0.241  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.358  -3.016   1.272  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.737  -2.605  -0.952  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.976  -3.011  -2.029  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.155  -1.258  -0.492  1.00  0.00           C  
HETATM   15  O7  UNL     1       1.870  -0.793   0.589  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.594   0.369   0.356  1.00  0.00           C  
HETATM   17  O8  UNL     1       2.129   1.313   1.270  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.731   2.526   1.235  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.014   2.956   2.683  1.00  0.00           C  
HETATM   20  O9  UNL     1       3.642   4.220   2.673  1.00  0.00           O  
HETATM   21  C12 UNL     1       3.935   2.688   0.400  1.00  0.00           C  
HETATM   22  O10 UNL     1       3.625   3.265  -0.834  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.755   1.453   0.183  1.00  0.00           C  
HETATM   24  O11 UNL     1       5.997   1.508   0.814  1.00  0.00           O  
HETATM   25  C14 UNL     1       4.066   0.198   0.666  1.00  0.00           C  
HETATM   26  O12 UNL     1       4.632  -0.929   0.132  1.00  0.00           O  
HETATM   27  C15 UNL     1      -3.264  -0.035  -0.835  1.00  0.00           C  
HETATM   28  C16 UNL     1      -3.945  -1.319  -0.923  1.00  0.00           C  
HETATM   29  C17 UNL     1      -3.470  -2.479  -1.445  1.00  0.00           C  
HETATM   30  C18 UNL     1      -4.184  -3.667  -1.438  1.00  0.00           C  
HETATM   31  C19 UNL     1      -5.425  -3.713  -0.892  1.00  0.00           C  
HETATM   32  O13 UNL     1      -6.113  -4.921  -0.902  1.00  0.00           O1-
HETATM   33  C20 UNL     1      -5.955  -2.565  -0.350  1.00  0.00           C  
HETATM   34  C21 UNL     1      -5.229  -1.397  -0.366  1.00  0.00           C  
HETATM   35  O14 UNL     1      -4.004   1.051  -0.580  1.00  0.00           O  
HETATM   36  C22 UNL     1      -3.536   2.252  -0.481  1.00  0.00           C  
HETATM   37  C23 UNL     1      -4.393   3.328  -0.212  1.00  0.00           C  
HETATM   38  C24 UNL     1      -3.917   4.610  -0.103  1.00  0.00           C  
HETATM   39  O15 UNL     1      -4.787   5.685   0.168  1.00  0.00           O  
HETATM   40  C25 UNL     1      -2.590   4.911  -0.250  1.00  0.00           C  
HETATM   41  C26 UNL     1      -1.710   3.843  -0.522  1.00  0.00           C  
HETATM   42  O16 UNL     1      -0.400   4.173  -0.664  1.00  0.00           O  
HETATM   43  C27 UNL     1      -2.190   2.551  -0.631  1.00  0.00           C  
HETATM   44  H1  UNL     1      -0.535  -0.852   0.745  1.00  0.00           H  
HETATM   45  H2  UNL     1       0.071  -3.316   1.812  1.00  0.00           H  
HETATM   46  H3  UNL     1      -1.423  -5.049   0.784  1.00  0.00           H  
HETATM   47  H4  UNL     1      -0.237  -5.181  -0.546  1.00  0.00           H  
HETATM   48  H5  UNL     1      -0.004  -5.898   2.224  1.00  0.00           H  
HETATM   49  H6  UNL     1       1.964  -4.517  -0.023  1.00  0.00           H  
HETATM   50  H7  UNL     1       3.308  -3.264   1.161  1.00  0.00           H  
HETATM   51  H8  UNL     1       2.791  -2.467  -1.172  1.00  0.00           H  
HETATM   52  H9  UNL     1       0.859  -2.230  -2.630  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.322  -0.585  -1.347  1.00  0.00           H  
HETATM   54  H11 UNL     1       2.484   0.742  -0.684  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.965   3.281   0.886  1.00  0.00           H  
HETATM   56  H13 UNL     1       2.034   3.038   3.214  1.00  0.00           H  
HETATM   57  H14 UNL     1       3.712   2.257   3.154  1.00  0.00           H  
HETATM   58  H15 UNL     1       3.360   4.727   1.875  1.00  0.00           H  
HETATM   59  H16 UNL     1       4.615   3.435   0.908  1.00  0.00           H  
HETATM   60  H17 UNL     1       4.160   2.839  -1.559  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.957   1.308  -0.899  1.00  0.00           H  
HETATM   62  H19 UNL     1       6.258   2.403   1.081  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.153   0.199   1.775  1.00  0.00           H  
HETATM   64  H21 UNL     1       4.791  -0.836  -0.835  1.00  0.00           H  
HETATM   65  H22 UNL     1      -2.495  -2.456  -1.915  1.00  0.00           H  
HETATM   66  H23 UNL     1      -3.688  -4.527  -1.889  1.00  0.00           H  
HETATM   67  H24 UNL     1      -6.943  -2.624   0.079  1.00  0.00           H  
HETATM   68  H25 UNL     1      -5.673  -0.514   0.068  1.00  0.00           H  
HETATM   69  H26 UNL     1      -5.454   3.096  -0.093  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.940   5.908   1.137  1.00  0.00           H  
HETATM   71  H28 UNL     1      -2.205   5.917  -0.167  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.365   3.629  -0.852  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   43
CONECT    3    4   27   27
CONECT    4    5
CONECT    5    6   14   44
CONECT    6    7
CONECT    7    8   10   45
CONECT    8    9   46   47
CONECT    9   48
CONECT   10   11   12   49
CONECT   11   50
CONECT   12   13   14   51
CONECT   13   52
CONECT   14   15   53
CONECT   15   16
CONECT   16   17   25   54
CONECT   17   18
CONECT   18   19   21   55
CONECT   19   20   56   57
CONECT   20   58
CONECT   21   22   23   59
CONECT   22   60
CONECT   23   24   25   61
CONECT   24   62
CONECT   25   26   63
CONECT   26   64
CONECT   27   28   35
CONECT   28   29   29   34
CONECT   29   30   65
CONECT   30   31   31   66
CONECT   31   32   33
CONECT   33   34   34   67
CONECT   34   68
CONECT   35   36
CONECT   36   37   37   43
CONECT   37   38   69
CONECT   38   39   40   40
CONECT   39   70
CONECT   40   41   71
CONECT   41   42   43   43
CONECT   42   72
END

HMDB0304398
     RDKit          3D
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.1409    1.6325   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    1.4775   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.2024   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -0.8413   -1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -1.4497   -0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6663   -2.7574   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -3.5407    0.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3350   -4.9820    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -5.8688    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -3.5267    0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3580   -3.0160    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -2.6047   -0.9523 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9758   -3.0111   -2.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -1.2576   -0.4916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8699   -0.7935    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    0.3688    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1289    1.3127    1.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    2.5258    1.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0142    2.9556    2.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.2203    2.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    2.6882    0.4000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.2654   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.4527    0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9971    1.5076    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    0.1980    0.6665 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6317   -0.9289    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.0349   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -1.3187   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -2.4785   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -3.6670   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247   -3.7129   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -4.9210   -0.9023 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9550   -2.5654   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -1.3971   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045    1.0506   -0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    2.2519   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    3.3280   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    4.6102   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    5.6846    0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    4.9114   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    3.8427   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    4.1735   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    2.5513   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.8522    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -3.3163    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -5.0492    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -5.1811   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -5.8982    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -4.5166   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -3.2640    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.4665   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -2.2300   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.5846   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    0.7419   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    3.2813    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    3.0377    3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    2.2567    3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    4.7273    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    3.4346    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    2.8386   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    1.3084   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    2.4029    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.1989    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.8363   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -2.4556   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -4.5272   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9429   -2.6238    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729   -0.5140    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    3.0958   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    5.9081    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    5.9167   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    3.6290   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 14  5  1  0
 25 16  1  0
 34 28  1  0
 43 36  1  0
  5 44  1  1
  7 45  1  1
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 12 51  1  6
 13 52  1  0
 14 53  1  6
 16 54  1  6
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  1
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  1
 26 64  1  0
 29 65  1  0
 30 66  1  0
 33 67  1  0
 34 68  1  0
 37 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
M  CHG  1  32  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)benzen-1-olic acid	Generator
Kaempferol-3-O-sophoroside	MetaCyc

Chemical Formula

C₂₇H₂₉O₁₆

Average Molecular Weight

609.514

Monoisotopic Molecular Weight

609.146108434

IUPAC Name

4-(3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)benzen-1-olate

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CO)O[C@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C([O-])C=C2)[C@@]([H])(O[C@@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/p-1/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m0/s1

InChI Key

LKZDFKLGDGSGEO-WWXIKMEQSA-M

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.51	ALOGPS
logP	-1.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	268.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.26 m³·mol⁻¹	ChemAxon
Polarizability	57.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	230.249	32859911
AllCCS	[M+H-H2O]+	229.042	32859911
AllCCS	[M+Na]+	231.636	32859911
AllCCS	[M+NH4]+	231.332	32859911
AllCCS	[M-H]-	226.444	32859911
AllCCS	[M+Na-2H]-	228.346	32859911
AllCCS	[M+HCOO]-	230.578	32859911
DeepCCS	[M+H]+	203.517	30932474
DeepCCS	[M-H]-	201.864	30932474
DeepCCS	[M-2H]-	235.898	30932474
DeepCCS	[M+Na]+	209.674	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	5120.9	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4651.6	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	7413.2	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4990.4	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4570.9	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	6825.3	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4972.8	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4604.0	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	6785.6	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4962.4	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4601.9	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	6775.7	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	4983.5	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	4604.6	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	6823.7	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C(C1=CC=C([O-])C=C1)O2	4973.6	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C(C1=CC=C([O-])C=C1)O2	4558.6	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C(C1=CC=C([O-])C=C1)O2	6851.6	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #57	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4883.0	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #57	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4519.9	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #57	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	6428.0	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #63	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4862.7	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #63	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4548.8	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #63	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	6395.6	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #64	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4849.0	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #64	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4540.5	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #64	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	6390.5	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #65	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	4872.4	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #65	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	4552.8	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #65	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	6426.7	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #73	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4893.6	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #73	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4510.0	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #73	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	6361.3	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #74	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4880.5	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #74	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4507.0	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #74	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	6354.9	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #75	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	4907.0	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #75	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	4516.4	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #75	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	6393.0	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4875.3	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	4510.0	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	6361.1	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #86	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	4877.7	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #86	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	4519.5	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #86	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	6344.6	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	4895.1	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	4507.1	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)=C(C3=CC=C([O-])C=C3)OC2=C1	6391.6	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #93	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O)=C(C1=CC=C([O-])C=C1)O2	4876.9	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #93	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O)=C(C1=CC=C([O-])C=C1)O2	4497.1	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #93	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O)=C(C1=CC=C([O-])C=C1)O2	6385.2	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #94	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O)=C(C1=CC=C([O-])C=C1)O2	4864.3	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #94	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O)=C(C1=CC=C([O-])C=C1)O2	4498.2	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #94	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O)=C(C1=CC=C([O-])C=C1)O2	6378.5	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #95	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C)=C(C1=CC=C([O-])C=C1)O2	4889.9	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #95	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C)=C(C1=CC=C([O-])C=C1)O2	4504.5	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,4TMS,isomer #95	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C)=C(C1=CC=C([O-])C=C1)O2	6417.3	Standard polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	5449.8	Semi standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	5049.4	Standard non polar	33892256
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C3=CC=C([O-])C=C3)OC2=C1	7190.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside 10V, Negative-QTOF	splash10-00pv-0122890000-a82382268fafa833ecba	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside 20V, Negative-QTOF	splash10-004i-1861940000-ff4bfffe4d39e120013d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside 40V, Negative-QTOF	splash10-01uc-4950000000-85c4301a85864a5e709c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside 10V, Positive-QTOF	splash10-000i-0090002000-ad3a3f348911592bbc78	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside 20V, Positive-QTOF	splash10-03e0-0090009000-44f74805e800438ba137	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside 10V, Negative-QTOF	splash10-0a4i-0000009000-ca3de2148f610274d38f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside 20V, Negative-QTOF	splash10-0a4i-0050009000-e16b0b6b52763e1336e5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside 40V, Negative-QTOF	splash10-001i-0090000000-a468087f26d50558521a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030950

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside (HMDB0304398)

MOL for HMDB0304398 (kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside)

3D MOL for HMDB0304398 (kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside)

3D SDF for HMDB0304398 (kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside)

3D-SDF for HMDB0304398 (kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside)

PDB for HMDB0304398 (kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside)

3D PDB for HMDB0304398 (kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside)

SMILES for HMDB0304398 (kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside)

INCHI for HMDB0304398 (kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside)

Structure for HMDB0304398 (kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside)

3D Structure for HMDB0304398 (kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra