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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:26:53 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037208

Secondary Accession Numbers

HMDB37208

Metabolite Identification

Common Name

Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside

Description

Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 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-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside has been detected, but not quantified in, herbs and spices. This could make kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside.

Structure

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


  Mrv0541 05061309382D          

 57 62  0  0  0  0            999 V2000
    0.0000   -4.9500    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
    0.0000    2.4750    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
    0.0000   -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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    6.4302   -3.7125    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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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  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
    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
   -2.8579    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
   -2.8579    0.8250    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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 12  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  2  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36  8  1  0  0  0  0
 37  9  1  0  0  0  0
 38 11  2  0  0  0  0
 39 13  1  0  0  0  0
 40 15  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  2  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49 29  1  0  0  0  0
 50 10  1  0  0  0  0
 50 11  1  0  0  0  0
 51 14  1  0  0  0  0
 51 33  1  0  0  0  0
 52 16  1  0  0  0  0
 52 30  1  0  0  0  0
 53 17  1  0  0  0  0
 53 33  1  0  0  0  0
 54 18  1  0  0  0  0
 54 34  1  0  0  0  0
 55 19  1  0  0  0  0
 55 35  1  0  0  0  0
 56 31  1  0  0  0  0
 56 35  1  0  0  0  0
 57 32  1  0  0  0  0
 57 34  1  0  0  0  0
M  END

HMDB0037208
     RDKit          3D
Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside
 99104  0  0  0  0  0  0  0  0999 V2000
   -6.6074    4.3208   -2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    3.4067   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207    2.1917   -2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    3.8159   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    2.9217   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    1.8074   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    0.9901   -0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.5697    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -0.3189    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    0.0352    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.5857    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    0.8694    3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    1.7390    4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    2.0438    5.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    1.5072    5.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.8149    7.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070    0.6558    5.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.3584    3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.9043    1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.6934    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    1.0359    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    0.8194   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588    1.1699   -0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539    0.8386   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.4766   -2.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    1.0730   -4.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -0.4233   -4.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -1.0211   -4.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116    1.6097   -3.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    0.6128   -4.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9425    2.0108   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    1.8850   -2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660    1.1217   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034   -0.0196   -1.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566    0.2398   -1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.1046   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.6831   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.1253   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -0.2038   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -0.7199   -1.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -0.0152    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -1.0686    1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562   -2.2755    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -3.1812    1.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -4.4073    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -5.3273    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -4.8551    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919   -5.0478    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -6.2864    1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927   -4.1727    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517   -4.5898    2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052   -2.7553    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926   -1.9720    1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    1.0948    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    0.8674    0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    2.3067    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    3.1503    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2619    3.9168   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1605    4.4915   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961    5.2847   -3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.4429   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    2.4226   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    1.1566   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    1.4793    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    2.1740    3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    2.7143    6.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    2.4475    7.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    0.2045    5.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -0.3327    3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    1.4792    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937   -0.2620   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703    1.5322   -4.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -0.9088   -3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380   -0.6358   -5.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969   -1.8523   -3.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7530    2.4911   -4.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    0.6131   -5.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    3.0806   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007    1.6814   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014    1.7513   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493   -0.3606   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    0.0585   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.8621   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -0.4490   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004   -2.2326    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -4.2607   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -5.3806    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -6.3684    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -4.5932   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751   -5.1335    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -6.5710    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2351   -4.1243    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -4.9617    3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735   -2.6231    3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1630   -1.8604    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    1.2976    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    0.1287   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    2.9007    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381    3.8040    0.9435 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
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M  END


  Mrv0541 05061309382D          

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M  END
> <DATABASE_ID>
HMDB0037208

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3

> <INCHI_KEY>
DQCLINUMJUZKAR-UHFFFAOYSA-N

> <FORMULA>
C35H42O22

> <MOLECULAR_WEIGHT>
814.6948

> <EXACT_MASS>
814.216773028

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
77.5313258318022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-3.439048303

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.738006136721205

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102009164298474

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493997181648687

> <JCHEM_POLAR_SURFACE_AREA>
350.7400000000001

> <JCHEM_REFRACTIVITY>
181.00380000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037208
     RDKit          3D
Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside
 99104  0  0  0  0  0  0  0  0999 V2000
   -6.6074    4.3208   -2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    3.4067   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4600    1.4792    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937   -0.2620   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703    1.5322   -4.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -0.9088   -3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380   -0.6358   -5.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969   -1.8523   -3.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7530    2.4911   -4.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    0.6131   -5.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    3.0806   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007    1.6814   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014    1.7513   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493   -0.3606   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    0.0585   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.8621   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -0.4490   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004   -2.2326    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -4.2607   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -5.3806    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -6.3684    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -4.5932   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751   -5.1335    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -6.5710    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2351   -4.1243    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -4.9617    3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735   -2.6231    3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1630   -1.8604    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    1.2976    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    0.1287   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    2.9007    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381    3.8040    0.9435 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
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  9 10  1  0
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 55 97  1  0
 56 98  1  0
 57 99  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  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    4   12                                                       
CONECT    3    5   12                                                       
CONECT    4    2   13                                                       
CONECT    5    3   13                                                       
CONECT    6   14   15                                                       
CONECT    7   14   16                                                       
CONECT    8   17   36                                                       
CONECT    9   18   37                                                       
CONECT   10   19   50                                                       
CONECT   11    1   38   50                                                  
CONECT   12    2    3   30                                                  
CONECT   13    4    5   39                                                  
CONECT   14    6    7   51                                                  
CONECT   15    6   20   40                                                  
CONECT   16    7   20   52                                                  
CONECT   17    8   21   53                                                  
CONECT   18    9   22   54                                                  
CONECT   19   10   23   55                                                  
CONECT   20   15   16   24                                                  
CONECT   21   17   25   41                                                  
CONECT   22   18   26   42                                                  
CONECT   23   19   27   43                                                  
CONECT   24   20   31   44                                                  
CONECT   25   21   28   45                                                  
CONECT   26   22   29   46                                                  
CONECT   27   23   32   47                                                  
CONECT   28   25   33   48                                                  
CONECT   29   26   34   49                                                  
CONECT   30   12   31   52                                                  
CONECT   31   24   30   56                                                  
CONECT   32   27   35   57                                                  
CONECT   33   28   51   53                                                  
CONECT   34   29   54   57                                                  
CONECT   35   32   55   56                                                  
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   10   11                                                       
CONECT   51   14   33                                                       
CONECT   52   16   30                                                       
CONECT   53   17   33                                                       
CONECT   54   18   34                                                       
CONECT   55   19   35                                                       
CONECT   56   31   35                                                       
CONECT   57   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0037208
HETATM    1  C1  UNL     1      -6.607   4.321  -2.743  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.471   3.407  -2.506  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.621   2.192  -2.850  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.281   3.816  -1.937  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.220   2.922  -1.719  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.556   1.807  -0.782  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.428   0.990  -0.645  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.382   0.570   0.704  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.331  -0.319   0.959  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.021   0.035   0.927  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.674   0.586   1.940  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.102   0.869   3.227  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.816   1.739   4.076  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.379   2.044   5.344  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.782   1.507   5.843  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.235   1.815   7.137  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.507   0.656   5.055  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.044   0.358   3.766  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.984   0.904   1.761  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.604   0.693   0.641  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.959   1.036   0.495  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.640   0.819  -0.670  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.959   1.170  -0.790  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.854   0.839  -1.808  1.00  0.00           C  
HETATM   25  O8  UNL     1       6.441   1.477  -2.994  1.00  0.00           O  
HETATM   26  C18 UNL     1       7.200   1.073  -4.078  1.00  0.00           C  
HETATM   27  C19 UNL     1       7.236  -0.423  -4.308  1.00  0.00           C  
HETATM   28  O9  UNL     1       6.026  -1.021  -4.519  1.00  0.00           O  
HETATM   29  C20 UNL     1       8.612   1.610  -3.922  1.00  0.00           C  
HETATM   30  O10 UNL     1       9.482   0.613  -4.387  1.00  0.00           O  
HETATM   31  C21 UNL     1       8.943   2.011  -2.510  1.00  0.00           C  
HETATM   32  O11 UNL     1      10.317   1.885  -2.332  1.00  0.00           O  
HETATM   33  C22 UNL     1       8.266   1.122  -1.474  1.00  0.00           C  
HETATM   34  O12 UNL     1       9.003  -0.020  -1.178  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.957   0.240  -1.743  1.00  0.00           C  
HETATM   36  C24 UNL     1       2.621  -0.105  -1.633  1.00  0.00           C  
HETATM   37  O13 UNL     1       1.928  -0.683  -2.704  1.00  0.00           O  
HETATM   38  C25 UNL     1       1.958   0.125  -0.448  1.00  0.00           C  
HETATM   39  C26 UNL     1       0.631  -0.204  -0.296  1.00  0.00           C  
HETATM   40  O14 UNL     1       0.033  -0.720  -1.284  1.00  0.00           O  
HETATM   41  C27 UNL     1      -3.712  -0.015   0.995  1.00  0.00           C  
HETATM   42  O15 UNL     1      -3.759  -1.069   1.852  1.00  0.00           O  
HETATM   43  C28 UNL     1      -4.156  -2.276   1.325  1.00  0.00           C  
HETATM   44  O16 UNL     1      -3.098  -3.181   1.542  1.00  0.00           O  
HETATM   45  C29 UNL     1      -3.414  -4.407   0.953  1.00  0.00           C  
HETATM   46  C30 UNL     1      -2.241  -5.327   1.101  1.00  0.00           C  
HETATM   47  O17 UNL     1      -1.092  -4.855   0.505  1.00  0.00           O  
HETATM   48  C31 UNL     1      -4.592  -5.048   1.687  1.00  0.00           C  
HETATM   49  O18 UNL     1      -4.794  -6.286   1.076  1.00  0.00           O  
HETATM   50  C32 UNL     1      -5.793  -4.173   1.630  1.00  0.00           C  
HETATM   51  O19 UNL     1      -6.752  -4.590   2.566  1.00  0.00           O  
HETATM   52  C33 UNL     1      -5.405  -2.755   2.024  1.00  0.00           C  
HETATM   53  O20 UNL     1      -6.493  -1.972   1.559  1.00  0.00           O  
HETATM   54  C34 UNL     1      -4.723   1.095   1.252  1.00  0.00           C  
HETATM   55  O21 UNL     1      -5.941   0.867   0.621  1.00  0.00           O  
HETATM   56  C35 UNL     1      -4.121   2.307   0.513  1.00  0.00           C  
HETATM   57  O22 UNL     1      -5.206   3.150   0.194  1.00  0.00           O  
HETATM   58  H1  UNL     1      -7.262   3.917  -3.563  1.00  0.00           H  
HETATM   59  H2  UNL     1      -7.161   4.492  -1.813  1.00  0.00           H  
HETATM   60  H3  UNL     1      -6.196   5.285  -3.118  1.00  0.00           H  
HETATM   61  H4  UNL     1      -2.288   3.443  -1.403  1.00  0.00           H  
HETATM   62  H5  UNL     1      -2.958   2.423  -2.702  1.00  0.00           H  
HETATM   63  H6  UNL     1      -4.340   1.157  -1.242  1.00  0.00           H  
HETATM   64  H7  UNL     1      -2.143   1.479   1.324  1.00  0.00           H  
HETATM   65  H8  UNL     1       1.727   2.174   3.709  1.00  0.00           H  
HETATM   66  H9  UNL     1       0.923   2.714   6.001  1.00  0.00           H  
HETATM   67  H10 UNL     1      -0.708   2.448   7.733  1.00  0.00           H  
HETATM   68  H11 UNL     1      -2.432   0.204   5.405  1.00  0.00           H  
HETATM   69  H12 UNL     1      -1.620  -0.333   3.205  1.00  0.00           H  
HETATM   70  H13 UNL     1       4.460   1.479   1.338  1.00  0.00           H  
HETATM   71  H14 UNL     1       6.694  -0.262  -2.010  1.00  0.00           H  
HETATM   72  H15 UNL     1       6.770   1.532  -4.983  1.00  0.00           H  
HETATM   73  H16 UNL     1       7.862  -0.909  -3.522  1.00  0.00           H  
HETATM   74  H17 UNL     1       7.838  -0.636  -5.255  1.00  0.00           H  
HETATM   75  H18 UNL     1       5.997  -1.852  -3.949  1.00  0.00           H  
HETATM   76  H19 UNL     1       8.753   2.491  -4.576  1.00  0.00           H  
HETATM   77  H20 UNL     1       9.441   0.613  -5.365  1.00  0.00           H  
HETATM   78  H21 UNL     1       8.687   3.081  -2.305  1.00  0.00           H  
HETATM   79  H22 UNL     1      10.801   1.681  -3.152  1.00  0.00           H  
HETATM   80  H23 UNL     1       8.301   1.751  -0.530  1.00  0.00           H  
HETATM   81  H24 UNL     1       8.649  -0.361  -0.295  1.00  0.00           H  
HETATM   82  H25 UNL     1       4.455   0.058  -2.663  1.00  0.00           H  
HETATM   83  H26 UNL     1       2.394  -0.862  -3.583  1.00  0.00           H  
HETATM   84  H27 UNL     1      -4.072  -0.449  -0.010  1.00  0.00           H  
HETATM   85  H28 UNL     1      -4.400  -2.233   0.231  1.00  0.00           H  
HETATM   86  H29 UNL     1      -3.656  -4.261  -0.124  1.00  0.00           H  
HETATM   87  H30 UNL     1      -2.034  -5.381   2.211  1.00  0.00           H  
HETATM   88  H31 UNL     1      -2.474  -6.368   0.772  1.00  0.00           H  
HETATM   89  H32 UNL     1      -1.271  -4.593  -0.449  1.00  0.00           H  
HETATM   90  H33 UNL     1      -4.275  -5.133   2.749  1.00  0.00           H  
HETATM   91  H34 UNL     1      -5.714  -6.571   1.183  1.00  0.00           H  
HETATM   92  H35 UNL     1      -6.235  -4.124   0.611  1.00  0.00           H  
HETATM   93  H36 UNL     1      -6.342  -4.962   3.379  1.00  0.00           H  
HETATM   94  H37 UNL     1      -5.374  -2.623   3.128  1.00  0.00           H  
HETATM   95  H38 UNL     1      -7.163  -1.860   2.290  1.00  0.00           H  
HETATM   96  H39 UNL     1      -4.913   1.298   2.301  1.00  0.00           H  
HETATM   97  H40 UNL     1      -5.767   0.129  -0.049  1.00  0.00           H  
HETATM   98  H41 UNL     1      -3.460   2.901   1.138  1.00  0.00           H  
HETATM   99  H42 UNL     1      -5.338   3.804   0.944  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   61   62
CONECT    6    7   56   63
CONECT    7    8
CONECT    8    9   41   64
CONECT    9   10
CONECT   10   11   11   39
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   65
CONECT   14   15   15   66
CONECT   15   16   17
CONECT   16   67
CONECT   17   18   18   68
CONECT   18   69
CONECT   19   20
CONECT   20   21   21   38
CONECT   21   22   70
CONECT   22   23   35   35
CONECT   23   24
CONECT   24   25   33   71
CONECT   25   26
CONECT   26   27   29   72
CONECT   27   28   73   74
CONECT   28   75
CONECT   29   30   31   76
CONECT   30   77
CONECT   31   32   33   78
CONECT   32   79
CONECT   33   34   80
CONECT   34   81
CONECT   35   36   82
CONECT   36   37   38   38
CONECT   37   83
CONECT   38   39
CONECT   39   40   40
CONECT   41   42   54   84
CONECT   42   43
CONECT   43   44   52   85
CONECT   44   45
CONECT   45   46   48   86
CONECT   46   47   87   88
CONECT   47   89
CONECT   48   49   50   90
CONECT   49   91
CONECT   50   51   52   92
CONECT   51   93
CONECT   52   53   94
CONECT   53   95
CONECT   54   55   56   96
CONECT   55   97
CONECT   56   57   98
CONECT   57   99
END

HMDB0037208
     RDKit          3D
Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside
 99104  0  0  0  0  0  0  0  0999 V2000
   -6.6074    4.3208   -2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    3.4067   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207    2.1917   -2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    3.8159   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    2.9217   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    1.8074   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    0.9901   -0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.5697    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -0.3189    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    0.0352    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.5857    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    0.8694    3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    1.7390    4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    2.0438    5.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    1.5072    5.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.8149    7.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070    0.6558    5.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.3584    3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.9043    1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.6934    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    1.0359    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    0.8194   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588    1.1699   -0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539    0.8386   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.4766   -2.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    1.0730   -4.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -0.4233   -4.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -1.0211   -4.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116    1.6097   -3.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    0.6128   -4.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9425    2.0108   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    1.8850   -2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660    1.1217   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034   -0.0196   -1.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566    0.2398   -1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.1046   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.6831   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.1253   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -0.2038   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -0.7199   -1.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -0.0152    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -1.0686    1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562   -2.2755    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -3.1812    1.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -4.4073    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -5.3273    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -4.8551    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919   -5.0478    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -6.2864    1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927   -4.1727    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517   -4.5898    2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052   -2.7553    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926   -1.9720    1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    1.0948    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    0.8674    0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    2.3067    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    3.1503    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2619    3.9168   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1605    4.4915   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961    5.2847   -3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.4429   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    2.4226   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    1.1566   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    1.4793    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    2.1740    3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    2.7143    6.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    2.4475    7.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    0.2045    5.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -0.3327    3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    1.4792    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937   -0.2620   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703    1.5322   -4.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -0.9088   -3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380   -0.6358   -5.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969   -1.8523   -3.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7530    2.4911   -4.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    0.6131   -5.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    3.0806   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007    1.6814   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014    1.7513   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493   -0.3606   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    0.0585   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.8621   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -0.4490   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004   -2.2326    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -4.2607   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -5.3806    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -6.3684    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -4.5932   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751   -5.1335    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -6.5710    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2351   -4.1243    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -4.9617    3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735   -2.6231    3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1630   -1.8604    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    1.2976    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    0.1287   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    2.9007    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381    3.8040    0.9435 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
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 41 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56  6  1  0
 39 10  1  0
 52 43  1  0
 18 12  1  0
 38 20  1  0
 33 24  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  8 64  1  0
 13 65  1  0
 14 66  1  0
 16 67  1  0
 17 68  1  0
 18 69  1  0
 21 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 37 83  1  0
 41 84  1  0
 43 85  1  0
 45 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 51 93  1  0
 52 94  1  0
 53 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
 57 99  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₂₂

Average Molecular Weight

814.6948

Monoisotopic Molecular Weight

814.216773028

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037208)
Cytoplasm (HMDB: HMDB0037208)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037208)

Source

Exogenous

Food

Food (HMDB: HMDB0037208)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037208)

Not Available

Nutrient (HMDB: HMDB0037208)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 203 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.66 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	-3.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	350.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181 m³·mol⁻¹	ChemAxon
Polarizability	77.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	265.136	30932474
DeepCCS	[M-H]-	263.275	30932474
DeepCCS	[M-2H]-	296.7	30932474
DeepCCS	[M+Na]+	270.742	30932474
AllCCS	[M+H]+	260.1	32859911
AllCCS	[M+H-H2O]+	260.0	32859911
AllCCS	[M+NH4]+	260.1	32859911
AllCCS	[M+Na]+	260.1	32859911
AllCCS	[M-H]-	259.4	32859911
AllCCS	[M+Na-2H]-	263.7	32859911
AllCCS	[M+HCOO]-	268.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside	CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	5940.5	Standard polar	33892256
Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside	CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	5996.3	Standard non polar	33892256
Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside	CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	7268.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	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-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 10V, Positive-QTOF	splash10-000j-1020918410-7895533f9382bc53b392	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 20V, Positive-QTOF	splash10-000i-0150914000-a61e89a4248aa38ff54b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 40V, Positive-QTOF	splash10-000i-1190802100-e7f8f866e9f23d7c6301	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 10V, Negative-QTOF	splash10-0a4j-9201325320-fb3373d5bfbe58b6b0ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 20V, Negative-QTOF	splash10-0a4j-9210513300-c8dbd74a4d520e153aa6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 40V, Negative-QTOF	splash10-0a70-9650501000-612c9c5581ba6b62fd74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 10V, Positive-QTOF	splash10-0uxr-0000009040-29d65d426507ca70bb8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 20V, Positive-QTOF	splash10-0udi-0000009010-a300ad0333dec60b4c4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 40V, Positive-QTOF	splash10-0udi-0000009000-6060c31aa74f3ac83ea1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 10V, Negative-QTOF	splash10-03di-0000000090-25cad1294f0d30f06057	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 20V, Negative-QTOF	splash10-0ik9-0000005090-0adb929bea50ca87ef70	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside 40V, Negative-QTOF	splash10-0udi-0000009010-1239f5ea93eda53e5805	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB016214

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

74978135

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-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside (HMDB0037208)

MOL for HMDB0037208 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

3D MOL for HMDB0037208 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

3D SDF for HMDB0037208 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

3D-SDF for HMDB0037208 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

PDB for HMDB0037208 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

3D PDB for HMDB0037208 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

SMILES for HMDB0037208 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

INCHI for HMDB0037208 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

Structure for HMDB0037208 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

3D Structure for HMDB0037208 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra