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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:29:07 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039941

Secondary Accession Numbers

HMDB39941

Metabolite Identification

Common Name

Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside

Description

Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 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''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside has been detected, but not quantified in, fats and oils. This could make kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 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''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside.

Structure

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


  Mrv0541 05061311312D          

 64 70  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    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
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    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
    7.1447   -6.6000    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    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
    9.2881   -8.6625    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
    6.4302   -6.1875    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
    2.8579   -4.1250    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
    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    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
    5.7158   -6.6000    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    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
    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
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 16  1  1  0  0  0  0
 17  2  2  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 11  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
 28 16  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 28  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 18  1  0  0  0  0
 38 31  1  0  0  0  0
 38 37  2  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 39  1  0  0  0  0
 43 14  1  0  0  0  0
 44 19  1  0  0  0  0
 45 20  1  0  0  0  0
 46 22  1  0  0  0  0
 47 26  2  0  0  0  0
 48 28  1  0  0  0  0
 49 29  1  0  0  0  0
 50 30  1  0  0  0  0
 51 31  2  0  0  0  0
 52 32  1  0  0  0  0
 53 33  1  0  0  0  0
 54 34  1  0  0  0  0
 55 35  1  0  0  0  0
 56 36  1  0  0  0  0
 57 15  1  0  0  0  0
 57 26  1  0  0  0  0
 58 16  1  0  0  0  0
 58 42  1  0  0  0  0
 59 21  1  0  0  0  0
 59 40  1  0  0  0  0
 60 23  1  0  0  0  0
 60 37  1  0  0  0  0
 61 24  1  0  0  0  0
 61 40  1  0  0  0  0
 62 25  1  0  0  0  0
 62 41  1  0  0  0  0
 63 38  1  0  0  0  0
 63 42  1  0  0  0  0
 64 39  1  0  0  0  0
 64 41  1  0  0  0  0
M  END

HMDB0039941
     RDKit          3D
Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside
110116  0  0  0  0  0  0  0  0999 V2000
    2.9160   -4.4940    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -3.9039    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -3.5809    0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -2.2601    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -1.8725    1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -1.2506    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -1.9447    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -3.4018    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -3.9608    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -5.3023    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -6.1303    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896   -7.5054    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -5.5882    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -4.2300    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -1.2352    0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.0586    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111    0.7489    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938    2.1013   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251    2.8250   -0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5869    2.2585   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4564    2.6232    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7309    2.9247    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    2.8563    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1570    3.7580    2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3105    2.0090   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6121    2.4651   -1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4533    2.0605   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0907    2.8610   -3.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1091    2.6743   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1597    4.0617   -2.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    2.8245    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    2.2048    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    2.9320    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    0.8238    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    0.1444    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.8363    1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.5150    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -0.3350   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -0.3132   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.6340   -0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.8494   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    2.7662   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    2.3818   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    2.0220   -1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259    1.9890   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5130    1.6484   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    1.6468    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    1.2965    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2192    0.9162   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798    0.5799    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7017    0.6256    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9400    0.2982    2.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755    1.0022    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341    1.3316    1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.8372   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    2.7164   -3.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    0.3721   -3.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -0.2030   -2.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -0.2941   -2.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    0.4916   -2.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -1.4497    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -0.7785    2.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -2.8788    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -3.0049    3.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -3.9056    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -4.5552   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -5.5322    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -4.7739    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -2.0380   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -3.3692   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026   -5.7452    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -8.1447    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -6.2253    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -3.8215    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    0.1414    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5839    1.1530   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7520    3.9608   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6256    3.0955    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5923    1.8312    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4210    4.3152    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3597    0.9651   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5525    3.4396   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2741    1.0399   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9859    2.5004   -3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    2.3003   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8184    4.3258   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    3.9083    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    3.9349    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -2.1996    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -1.3193   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    2.3614   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    3.7259   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    3.2333    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311312D          

 64 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039941

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)42(58-16)63-38-31(51)27-22(46)12-21(59-40-35(55)32(52)29(49)24(14-43)61-40)13-23(27)60-37(38)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+

> <INCHI_KEY>
GFXMZXPRAAYHIX-NYYWCZLTSA-N

> <FORMULA>
C42H46O22

> <MOLECULAR_WEIGHT>
902.8014

> <EXACT_MASS>
902.248073156

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
87.83813015661579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-0.10293835033333357

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.673610014859893

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.080614407074936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786420697863553

> <JCHEM_POLAR_SURFACE_AREA>
350.7400000000001

> <JCHEM_REFRACTIVITY>
211.8572000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039941
     RDKit          3D
Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside
110116  0  0  0  0  0  0  0  0999 V2000
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   -2.7974    0.8238    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    0.1444    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.8363    1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.5150    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -0.3350   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -0.3132   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.6340   -0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.8494   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    2.7662   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    2.3818   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    2.0220   -1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259    1.9890   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8705    1.6468    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    1.2965    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2192    0.9162   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798    0.5799    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7017    0.6256    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9400    0.2982    2.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755    1.0022    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341    1.3316    1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9750   -0.7785    2.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -2.8788    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -3.0049    3.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -3.9056    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -4.5552   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -5.5322    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -4.7739    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -2.0380   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -3.3692   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026   -5.7452    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -8.1447    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -6.2253    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -3.8215    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    0.1414    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5839    1.1530   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7520    3.9608   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6256    3.0955    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5923    1.8312    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4210    4.3152    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3597    0.9651   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5525    3.4396   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2741    1.0399   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9859    2.5004   -3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    2.3003   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8184    4.3258   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    3.9083    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    3.9349    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -2.1996    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -1.3193   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    2.3614   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    3.7259   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    3.2333    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241    1.3708   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908    1.9408    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0788    0.8691   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2597    0.2892   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1020    0.3315    3.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471    1.0407    3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6310    1.6269    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    2.0551   -2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    2.2778   -4.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834    0.3276   -4.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.1718   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.3051   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543    0.0041   -3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -0.9420    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -1.3489    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -3.0879    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -3.9046    3.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.671 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    7   17                                                       
CONECT    3    8   17                                                       
CONECT    4   11   17                                                       
CONECT    5    9   18                                                       
CONECT    6   10   18                                                       
CONECT    7    2   19                                                       
CONECT    8    3   19                                                       
CONECT    9    5   20                                                       
CONECT   10    6   20                                                       
CONECT   11    4   26                                                       
CONECT   12   21   22                                                       
CONECT   13   21   23                                                       
CONECT   14   24   43                                                       
CONECT   15   25   57                                                       
CONECT   16    1   28   58                                                  
CONECT   17    2    3    4                                                  
CONECT   18    5    6   37                                                  
CONECT   19    7    8   44                                                  
CONECT   20    9   10   45                                                  
CONECT   21   12   13   59                                                  
CONECT   22   12   27   46                                                  
CONECT   23   13   27   60                                                  
CONECT   24   14   29   61                                                  
CONECT   25   15   30   62                                                  
CONECT   26   11   47   57                                                  
CONECT   27   22   23   31                                                  
CONECT   28   16   34   48                                                  
CONECT   29   24   32   49                                                  
CONECT   30   25   33   50                                                  
CONECT   31   27   38   51                                                  
CONECT   32   29   35   52                                                  
CONECT   33   30   36   53                                                  
CONECT   34   28   39   54                                                  
CONECT   35   32   40   55                                                  
CONECT   36   33   41   56                                                  
CONECT   37   18   38   60                                                  
CONECT   38   31   37   63                                                  
CONECT   39   34   42   64                                                  
CONECT   40   35   59   61                                                  
CONECT   41   36   62   64                                                  
CONECT   42   39   58   63                                                  
CONECT   43   14                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   26                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   15   26                                                       
CONECT   58   16   42                                                       
CONECT   59   21   40                                                       
CONECT   60   23   37                                                       
CONECT   61   24   40                                                       
CONECT   62   25   41                                                       
CONECT   63   38   42                                                       
CONECT   64   39   41                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

COMPND    HMDB0039941
HETATM    1  C1  UNL     1       2.916  -4.494   0.966  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.595  -3.904   1.467  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.764  -3.581   0.423  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.471  -2.260   0.283  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.453  -1.872   1.316  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.666  -1.251   1.024  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.829  -1.945   0.864  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.972  -3.402   0.991  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.117  -3.961   0.461  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.403  -5.302   0.567  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.515  -6.130   1.228  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.790  -7.505   1.346  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.378  -5.588   1.758  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.113  -4.230   1.637  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.924  -1.235   0.569  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.930   0.059   0.434  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.111   0.749   0.124  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.194   2.101  -0.031  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.325   2.825  -0.333  1.00  0.00           O  
HETATM   20  C15 UNL     1      -7.587   2.259  -0.547  1.00  0.00           C  
HETATM   21  O6  UNL     1      -8.456   2.623   0.484  1.00  0.00           O  
HETATM   22  C16 UNL     1      -9.731   2.925   0.088  1.00  0.00           C  
HETATM   23  C17 UNL     1     -10.597   2.856   1.357  1.00  0.00           C  
HETATM   24  O7  UNL     1     -10.157   3.758   2.304  1.00  0.00           O  
HETATM   25  C18 UNL     1     -10.310   2.009  -0.960  1.00  0.00           C  
HETATM   26  O8  UNL     1     -11.612   2.465  -1.222  1.00  0.00           O  
HETATM   27  C19 UNL     1      -9.453   2.061  -2.202  1.00  0.00           C  
HETATM   28  O9  UNL     1     -10.091   2.861  -3.149  1.00  0.00           O  
HETATM   29  C20 UNL     1      -8.109   2.674  -1.910  1.00  0.00           C  
HETATM   30  O10 UNL     1      -8.160   4.062  -2.034  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.002   2.824   0.137  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.811   2.205   0.441  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.629   2.932   0.606  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.797   0.824   0.585  1.00  0.00           C  
HETATM   35  C24 UNL     1      -1.641   0.144   0.888  1.00  0.00           C  
HETATM   36  O12 UNL     1      -0.612   0.836   1.027  1.00  0.00           O  
HETATM   37  C25 UNL     1       1.791  -1.515   0.529  1.00  0.00           C  
HETATM   38  O13 UNL     1       1.910  -0.335  -0.120  1.00  0.00           O  
HETATM   39  C26 UNL     1       2.984  -0.313  -1.003  1.00  0.00           C  
HETATM   40  O14 UNL     1       3.925   0.634  -0.683  1.00  0.00           O  
HETATM   41  C27 UNL     1       3.804   1.849  -1.346  1.00  0.00           C  
HETATM   42  C28 UNL     1       4.883   2.766  -0.873  1.00  0.00           C  
HETATM   43  O15 UNL     1       6.180   2.382  -0.861  1.00  0.00           O  
HETATM   44  C29 UNL     1       7.147   2.022  -1.708  1.00  0.00           C  
HETATM   45  O16 UNL     1       6.926   1.989  -2.932  1.00  0.00           O  
HETATM   46  C30 UNL     1       8.513   1.648  -1.262  1.00  0.00           C  
HETATM   47  C31 UNL     1       8.870   1.647   0.001  1.00  0.00           C  
HETATM   48  C32 UNL     1      10.174   1.297   0.500  1.00  0.00           C  
HETATM   49  C33 UNL     1      11.219   0.916  -0.306  1.00  0.00           C  
HETATM   50  C34 UNL     1      12.480   0.580   0.202  1.00  0.00           C  
HETATM   51  C35 UNL     1      12.702   0.626   1.559  1.00  0.00           C  
HETATM   52  O17 UNL     1      13.940   0.298   2.091  1.00  0.00           O  
HETATM   53  C36 UNL     1      11.675   1.002   2.388  1.00  0.00           C  
HETATM   54  C37 UNL     1      10.434   1.332   1.867  1.00  0.00           C  
HETATM   55  C38 UNL     1       3.575   1.837  -2.781  1.00  0.00           C  
HETATM   56  O18 UNL     1       4.225   2.716  -3.592  1.00  0.00           O  
HETATM   57  C39 UNL     1       3.652   0.372  -3.252  1.00  0.00           C  
HETATM   58  O19 UNL     1       4.849  -0.203  -2.850  1.00  0.00           O  
HETATM   59  C40 UNL     1       2.520  -0.294  -2.444  1.00  0.00           C  
HETATM   60  O20 UNL     1       1.389   0.492  -2.637  1.00  0.00           O  
HETATM   61  C41 UNL     1       1.876  -1.450   2.043  1.00  0.00           C  
HETATM   62  O21 UNL     1       2.975  -0.778   2.508  1.00  0.00           O  
HETATM   63  C42 UNL     1       1.790  -2.879   2.524  1.00  0.00           C  
HETATM   64  O22 UNL     1       0.913  -3.005   3.601  1.00  0.00           O  
HETATM   65  H1  UNL     1       3.784  -3.906   1.371  1.00  0.00           H  
HETATM   66  H2  UNL     1       2.930  -4.555  -0.138  1.00  0.00           H  
HETATM   67  H3  UNL     1       3.080  -5.532   1.326  1.00  0.00           H  
HETATM   68  H4  UNL     1       1.081  -4.774   1.985  1.00  0.00           H  
HETATM   69  H5  UNL     1       0.068  -2.038  -0.706  1.00  0.00           H  
HETATM   70  H6  UNL     1      -4.867  -3.369  -0.076  1.00  0.00           H  
HETATM   71  H7  UNL     1      -5.303  -5.745   0.152  1.00  0.00           H  
HETATM   72  H8  UNL     1      -3.456  -8.145   0.619  1.00  0.00           H  
HETATM   73  H9  UNL     1      -1.656  -6.225   2.287  1.00  0.00           H  
HETATM   74  H10 UNL     1      -1.225  -3.821   2.094  1.00  0.00           H  
HETATM   75  H11 UNL     1      -5.989   0.141   0.008  1.00  0.00           H  
HETATM   76  H12 UNL     1      -7.584   1.153  -0.545  1.00  0.00           H  
HETATM   77  H13 UNL     1      -9.752   3.961  -0.272  1.00  0.00           H  
HETATM   78  H14 UNL     1     -11.626   3.095   1.026  1.00  0.00           H  
HETATM   79  H15 UNL     1     -10.592   1.831   1.779  1.00  0.00           H  
HETATM   80  H16 UNL     1      -9.421   4.315   1.951  1.00  0.00           H  
HETATM   81  H17 UNL     1     -10.360   0.965  -0.618  1.00  0.00           H  
HETATM   82  H18 UNL     1     -11.552   3.440  -1.458  1.00  0.00           H  
HETATM   83  H19 UNL     1      -9.274   1.040  -2.632  1.00  0.00           H  
HETATM   84  H20 UNL     1     -10.986   2.500  -3.359  1.00  0.00           H  
HETATM   85  H21 UNL     1      -7.396   2.300  -2.670  1.00  0.00           H  
HETATM   86  H22 UNL     1      -8.818   4.326  -2.730  1.00  0.00           H  
HETATM   87  H23 UNL     1      -4.035   3.908   0.019  1.00  0.00           H  
HETATM   88  H24 UNL     1      -1.687   3.935   0.492  1.00  0.00           H  
HETATM   89  H25 UNL     1       2.592  -2.200   0.136  1.00  0.00           H  
HETATM   90  H26 UNL     1       3.492  -1.319  -0.903  1.00  0.00           H  
HETATM   91  H27 UNL     1       2.840   2.361  -0.857  1.00  0.00           H  
HETATM   92  H28 UNL     1       4.825   3.726  -1.537  1.00  0.00           H  
HETATM   93  H29 UNL     1       4.607   3.233   0.128  1.00  0.00           H  
HETATM   94  H30 UNL     1       9.224   1.371  -2.014  1.00  0.00           H  
HETATM   95  H31 UNL     1       8.091   1.941   0.707  1.00  0.00           H  
HETATM   96  H32 UNL     1      11.079   0.869  -1.374  1.00  0.00           H  
HETATM   97  H33 UNL     1      13.260   0.289  -0.485  1.00  0.00           H  
HETATM   98  H34 UNL     1      14.102   0.332   3.079  1.00  0.00           H  
HETATM   99  H35 UNL     1      11.847   1.041   3.474  1.00  0.00           H  
HETATM  100  H36 UNL     1       9.631   1.627   2.515  1.00  0.00           H  
HETATM  101  H37 UNL     1       2.442   2.055  -2.937  1.00  0.00           H  
HETATM  102  H38 UNL     1       4.559   2.278  -4.422  1.00  0.00           H  
HETATM  103  H39 UNL     1       3.483   0.328  -4.328  1.00  0.00           H  
HETATM  104  H40 UNL     1       4.787  -1.172  -2.672  1.00  0.00           H  
HETATM  105  H41 UNL     1       2.379  -1.305  -2.863  1.00  0.00           H  
HETATM  106  H42 UNL     1       0.754   0.004  -3.242  1.00  0.00           H  
HETATM  107  H43 UNL     1       0.956  -0.942   2.394  1.00  0.00           H  
HETATM  108  H44 UNL     1       3.700  -1.349   2.868  1.00  0.00           H  
HETATM  109  H45 UNL     1       2.811  -3.088   2.970  1.00  0.00           H  
HETATM  110  H46 UNL     1       0.578  -3.905   3.727  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   63   68
CONECT    3    4
CONECT    4    5   37   69
CONECT    5    6
CONECT    6    7    7   35
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   70
CONECT   10   11   11   71
CONECT   11   12   13
CONECT   12   72
CONECT   13   14   14   73
CONECT   14   74
CONECT   15   16
CONECT   16   17   17   34
CONECT   17   18   75
CONECT   18   19   31   31
CONECT   19   20
CONECT   20   21   29   76
CONECT   21   22
CONECT   22   23   25   77
CONECT   23   24   78   79
CONECT   24   80
CONECT   25   26   27   81
CONECT   26   82
CONECT   27   28   29   83
CONECT   28   84
CONECT   29   30   85
CONECT   30   86
CONECT   31   32   87
CONECT   32   33   34   34
CONECT   33   88
CONECT   34   35
CONECT   35   36   36
CONECT   37   38   61   89
CONECT   38   39
CONECT   39   40   59   90
CONECT   40   41
CONECT   41   42   55   91
CONECT   42   43   92   93
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47   47   94
CONECT   47   48   95
CONECT   48   49   49   54
CONECT   49   50   96
CONECT   50   51   51   97
CONECT   51   52   53
CONECT   52   98
CONECT   53   54   54   99
CONECT   54  100
CONECT   55   56   57  101
CONECT   56  102
CONECT   57   58   59  103
CONECT   58  104
CONECT   59   60  105
CONECT   60  106
CONECT   61   62   63  107
CONECT   62  108
CONECT   63   64  109
CONECT   64  110
END

HMDB0039941
     RDKit          3D
Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside
110116  0  0  0  0  0  0  0  0999 V2000
    2.9160   -4.4940    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -3.9039    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -3.5809    0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -2.2601    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -1.8725    1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -1.2506    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -1.9447    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -3.4018    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -3.9608    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -5.3023    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -6.1303    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896   -7.5054    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -5.5882    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -4.2300    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -1.2352    0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.0586    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111    0.7489    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938    2.1013   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251    2.8250   -0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5869    2.2585   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4564    2.6232    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7309    2.9247    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    2.8563    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1570    3.7580    2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3105    2.0090   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6121    2.4651   -1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4533    2.0605   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0907    2.8610   -3.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1091    2.6743   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1597    4.0617   -2.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    2.8245    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    2.2048    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    2.9320    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    0.8238    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    0.1444    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.8363    1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.5150    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -0.3350   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -0.3132   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.6340   -0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.8494   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    2.7662   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    2.3818   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    2.0220   -1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259    1.9890   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5130    1.6484   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    1.6468    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    1.2965    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2192    0.9162   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798    0.5799    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7017    0.6256    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9400    0.2982    2.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755    1.0022    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341    1.3316    1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.8372   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    2.7164   -3.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    0.3721   -3.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -0.2030   -2.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -0.2941   -2.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    0.4916   -2.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -1.4497    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -0.7785    2.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -2.8788    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -3.0049    3.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -3.9056    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -4.5552   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -5.5322    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -4.7739    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -2.0380   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -3.3692   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026   -5.7452    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -8.1447    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -6.2253    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -3.8215    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    0.1414    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5839    1.1530   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7520    3.9608   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6256    3.0955    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5923    1.8312    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4210    4.3152    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3597    0.9651   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5525    3.4396   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2741    1.0399   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9859    2.5004   -3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    2.3003   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8184    4.3258   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    3.9083    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    3.9349    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -2.1996    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -1.3193   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    2.3614   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    3.7259   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    3.2333    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241    1.3708   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908    1.9408    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0788    0.8691   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2597    0.2892   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1020    0.3315    3.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471    1.0407    3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6310    1.6269    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    2.0551   -2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    2.2778   -4.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834    0.3276   -4.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.1718   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.3051   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543    0.0041   -3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -0.9420    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -1.3489    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -3.0879    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -3.9046    3.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
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  7 15  1  0
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  4 37  1  0
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 41 55  1  0
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 37 61  1  0
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 35  6  1  0
 59 39  1  0
 14  8  1  0
 34 16  1  0
 54 48  1  0
 29 20  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  4 69  1  0
  9 70  1  0
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 54100  1  0
 55101  1  0
 56102  1  0
 57103  1  0
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 59105  1  0
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 62108  1  0
 63109  1  0
 64110  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₂H₄₆O₂₂

Average Molecular Weight

902.8014

Monoisotopic Molecular Weight

902.248073156

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)42(58-16)63-38-31(51)27-22(46)12-21(59-40-35(55)32(52)29(49)24(14-43)61-40)13-23(27)60-37(38)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+

InChI Key

GFXMZXPRAAYHIX-NYYWCZLTSA-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
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Coumaric acid ester
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Heteroaromatic compound
Enoate ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039941)
Cytoplasm (HMDB: HMDB0039941)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039941)

Source

Exogenous

Exogenous (HMDB: HMDB0039941)

Food

Food (HMDB: HMDB0039941)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0039941)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039941)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.94 g/L	ALOGPS
logP	1.04	ALOGPS
logP	-0.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3.7	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	13	ChemAxon
Refractivity	211.86 m³·mol⁻¹	ChemAxon
Polarizability	87.84 Å³	ChemAxon
Number of Rings	7	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]+	278.669	30932474
DeepCCS	[M-H]-	276.774	30932474
DeepCCS	[M-2H]-	310.622	30932474
DeepCCS	[M+Na]+	284.525	30932474
AllCCS	[M+H]+	272.8	32859911
AllCCS	[M+H-H2O]+	273.2	32859911
AllCCS	[M+NH4]+	272.4	32859911
AllCCS	[M+Na]+	272.2	32859911
AllCCS	[M-H]-	264.9	32859911
AllCCS	[M+Na-2H]-	270.0	32859911
AllCCS	[M+HCOO]-	275.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.52 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9623 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.48 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	236.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2667.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	156.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	400.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	464.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	736.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	843.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	554.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1412.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	319.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	378.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	405.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	108.2 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 10V, Positive-QTOF	splash10-0012-0320950331-47f1b4893b43a5dc6699	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 20V, Positive-QTOF	splash10-001s-0350930100-9ecf8b2130eee6b6f11a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 40V, Positive-QTOF	splash10-001a-0670910010-16d1ff761fb34291d639	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 10V, Negative-QTOF	splash10-01r2-1902430122-5d69d55d466a4a862484	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 20V, Negative-QTOF	splash10-03fs-0911520010-0ce0920a79c0eaeb8658	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 40V, Negative-QTOF	splash10-03fs-1943500000-039010ce7a0d9b934049	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 10V, Positive-QTOF	splash10-0f6x-0000000904-05d3ec98d68b246d6acc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 20V, Positive-QTOF	splash10-0006-0000000901-503232e3ba8bf769b967	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 40V, Positive-QTOF	splash10-0006-0000000900-750f2b00bcb4b59c3e7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 10V, Negative-QTOF	splash10-0udi-0000000009-d34f84e761af2fd21687	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 20V, Negative-QTOF	splash10-0udr-0000000509-a6e0ba9defd5765f332d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside 40V, Negative-QTOF	splash10-000i-0000000901-02e36f924fee0c8145ab	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019603

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

131752764

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''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside (HMDB0039941)

MOL for HMDB0039941 (Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside)

3D MOL for HMDB0039941 (Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside)

3D SDF for HMDB0039941 (Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside)

3D-SDF for HMDB0039941 (Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside)

PDB for HMDB0039941 (Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside)

3D PDB for HMDB0039941 (Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside)

SMILES for HMDB0039941 (Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside)

INCHI for HMDB0039941 (Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside)

Structure for HMDB0039941 (Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside)

3D Structure for HMDB0039941 (Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra