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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:36:03 UTC

Update Date

2022-03-07 02:56:49 UTC

HMDB ID

HMDB0040969

Secondary Accession Numbers

HMDB40969

Metabolite Identification

Common Name

Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside

Description

Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside has been detected, but not quantified in, broad beans (Vicia faba) and pulses. This could make kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside.

Structure

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


  Mrv0541 05061312172D          

 52 57  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -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    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  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 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34  9  1  0  0  0  0
 35 13  1  0  0  0  0
 36 15  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 10  1  0  0  0  0
 46 31  1  0  0  0  0
 47 11  1  0  0  0  0
 47 32  1  0  0  0  0
 48 14  1  0  0  0  0
 48 31  1  0  0  0  0
 49 16  1  0  0  0  0
 49 28  1  0  0  0  0
 50 17  1  0  0  0  0
 50 33  1  0  0  0  0
 51 29  1  0  0  0  0
 51 33  1  0  0  0  0
 52 30  1  0  0  0  0
 52 32  1  0  0  0  0
M  END

HMDB0040969
     RDKit          3D
Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    6.9897   -0.4179   -4.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798   -0.4759   -3.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -1.0762   -2.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -0.3912   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -0.4699   -2.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -0.5764   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -0.7222   -3.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.8278   -2.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.9737   -3.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -0.7889   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.8892   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -1.0214   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.8415    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -0.9580    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.1079    1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -0.0532    2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -1.3281    3.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -1.1247    4.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256   -0.4228    4.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -2.1079    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -3.4553    2.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.9384    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -2.1658    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -0.6398    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679    0.3339    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    0.6998   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    0.4263   -1.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064    1.1320   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3554    0.5771   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    2.5849   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0894    3.4350   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    2.8483   -1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285    4.2167   -1.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327    2.1917   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    2.4994   -1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -0.7000    1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.6403    3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.2323    3.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.2618    5.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -0.7476    5.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -0.8290    7.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.1721    4.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -1.1307    3.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.6076    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -0.6447   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -0.5425   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    1.0845   -1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742    1.5678   -0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2501    1.2423   -2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458    0.3937   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    0.8359   -3.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0315    0.7698   -3.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    0.3605   -4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037   -0.2795   -5.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -1.4310   -5.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921   -1.1830   -4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697   -0.7432   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -0.7477   -4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -1.0007   -4.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    0.9208    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.8929    3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785   -2.0770    5.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -0.4829    5.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -0.9649    4.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -1.8528    2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -3.7027    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -2.7882    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529   -2.6920   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -0.8147   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    0.2071   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9073    1.0368    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9482    0.3674   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308   -0.4060   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9017    1.2691   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8015    2.8349   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    3.1506    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875    2.5462   -2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183    4.6216   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    2.7081   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    2.0800   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    0.2103    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    0.0828    5.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.0453    7.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -1.5573    5.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -1.4608    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -0.4301   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.6942   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.1264    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430    2.2707   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725    0.2559   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    1.6119   -4.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4535    1.6408   -3.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  6  7  2  0
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 34 35  1  0
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  1 53  1  0
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 41 83  1  0
 42 84  1  0
 43 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
M  END


  Mrv0541 05061312172D          

 52 57  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -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    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  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 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34  9  1  0  0  0  0
 35 13  1  0  0  0  0
 36 15  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 10  1  0  0  0  0
 46 31  1  0  0  0  0
 47 11  1  0  0  0  0
 47 32  1  0  0  0  0
 48 14  1  0  0  0  0
 48 31  1  0  0  0  0
 49 16  1  0  0  0  0
 49 28  1  0  0  0  0
 50 17  1  0  0  0  0
 50 33  1  0  0  0  0
 51 29  1  0  0  0  0
 51 33  1  0  0  0  0
 52 30  1  0  0  0  0
 52 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040969

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3

> <INCHI_KEY>
DDELFAUOHDSZJL-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.7782396300357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-1.7863537799999984

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.738007831006911

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102011257743877

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692248957399

> <JCHEM_POLAR_SURFACE_AREA>
304.21000000000004

> <JCHEM_REFRACTIVITY>
168.7649000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040969
     RDKit          3D
Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    6.9897   -0.4179   -4.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798   -0.4759   -3.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -1.0762   -2.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -0.3912   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -0.4699   -2.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -0.5764   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -0.7222   -3.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.8278   -2.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.9737   -3.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -0.7889   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.8892   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -1.0214   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.8415    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -0.9580    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.1079    1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -0.0532    2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -1.3281    3.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -1.1247    4.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256   -0.4228    4.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -2.1079    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -3.4553    2.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.9384    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -2.1658    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -0.6398    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679    0.3339    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    0.6998   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    0.4263   -1.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064    1.1320   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3554    0.5771   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    2.5849   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0894    3.4350   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    2.8483   -1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285    4.2167   -1.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327    2.1917   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    2.4994   -1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -0.7000    1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.6403    3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.2323    3.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.2618    5.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -0.7476    5.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -0.8290    7.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.1721    4.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -1.1307    3.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.6076    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -0.6447   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -0.5425   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    1.0845   -1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742    1.5678   -0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2501    1.2423   -2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458    0.3937   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    0.8359   -3.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0315    0.7698   -3.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    0.3605   -4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037   -0.2795   -5.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -1.4310   -5.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921   -1.1830   -4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697   -0.7432   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -0.7477   -4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -1.0007   -4.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    0.9208    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.8929    3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785   -2.0770    5.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -0.4829    5.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -0.9649    4.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -1.8528    2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -3.7027    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -2.7882    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529   -2.6920   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -0.8147   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    0.2071   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9073    1.0368    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9482    0.3674   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308   -0.4060   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9017    1.2691   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8015    2.8349   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    3.1506    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875    2.5462   -2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183    4.6216   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    2.7081   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    2.0800   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    0.2103    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    0.0828    5.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.0453    7.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -1.5573    5.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -1.4608    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -0.4301   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.6942   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.1264    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430    2.2707   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725    0.2559   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    1.6119   -4.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4535    1.6408   -3.7752 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 13 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 36 44  1  0
 44 45  1  0
 45 46  2  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 46  6  1  0
 45 10  1  0
 24 15  1  0
 34 26  1  0
 43 37  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  0
  7 58  1  0
  9 59  1  0
 15 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 38 81  1  0
 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   14   15                                                       
CONECT    8   14   16                                                       
CONECT    9   17   34                                                       
CONECT   10    1   19   46                                                  
CONECT   11    2   20   47                                                  
CONECT   12    3    4   28                                                  
CONECT   13    5    6   35                                                  
CONECT   14    7    8   48                                                  
CONECT   15    7   18   36                                                  
CONECT   16    8   18   49                                                  
CONECT   17    9   21   50                                                  
CONECT   18   15   16   22                                                  
CONECT   19   10   23   37                                                  
CONECT   20   11   24   38                                                  
CONECT   21   17   25   39                                                  
CONECT   22   18   29   40                                                  
CONECT   23   19   26   41                                                  
CONECT   24   20   27   42                                                  
CONECT   25   21   30   43                                                  
CONECT   26   23   31   44                                                  
CONECT   27   24   32   45                                                  
CONECT   28   12   29   49                                                  
CONECT   29   22   28   51                                                  
CONECT   30   25   33   52                                                  
CONECT   31   26   46   48                                                  
CONECT   32   27   47   52                                                  
CONECT   33   30   50   51                                                  
CONECT   34    9                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   10   31                                                       
CONECT   47   11   32                                                       
CONECT   48   14   31                                                       
CONECT   49   16   28                                                       
CONECT   50   17   33                                                       
CONECT   51   29   33                                                       
CONECT   52   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0040969
HETATM    1  C1  UNL     1       6.990  -0.418  -4.950  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.980  -0.476  -3.804  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.414  -1.076  -2.686  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.371  -0.391  -2.124  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.149  -0.470  -2.780  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.899  -0.576  -2.212  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.779  -0.722  -3.028  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.509  -0.828  -2.470  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.382  -0.974  -3.264  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.333  -0.789  -1.087  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.069  -0.889  -0.544  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.894  -1.021  -1.317  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.100  -0.841   0.871  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.367  -0.958   1.285  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.460  -0.108   1.391  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.938  -0.053   2.678  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.088  -1.328   3.185  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.601  -1.125   4.623  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.826  -0.423   4.569  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.171  -2.108   2.476  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.967  -3.455   2.838  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.134  -1.938   0.999  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.429  -2.166   0.508  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.590  -0.640   0.518  1.00  0.00           C  
HETATM   25  O10 UNL     1      -4.568   0.334   0.298  1.00  0.00           O  
HETATM   26  C16 UNL     1      -4.734   0.700  -0.992  1.00  0.00           C  
HETATM   27  O11 UNL     1      -6.043   0.426  -1.463  1.00  0.00           O  
HETATM   28  C17 UNL     1      -7.006   1.132  -0.758  1.00  0.00           C  
HETATM   29  C18 UNL     1      -8.355   0.577  -1.155  1.00  0.00           C  
HETATM   30  C19 UNL     1      -6.986   2.585  -1.194  1.00  0.00           C  
HETATM   31  O12 UNL     1      -7.089   3.435  -0.123  1.00  0.00           O  
HETATM   32  C20 UNL     1      -5.681   2.848  -1.905  1.00  0.00           C  
HETATM   33  O13 UNL     1      -5.429   4.217  -1.849  1.00  0.00           O  
HETATM   34  C21 UNL     1      -4.533   2.192  -1.136  1.00  0.00           C  
HETATM   35  O14 UNL     1      -3.376   2.499  -1.890  1.00  0.00           O  
HETATM   36  C22 UNL     1       1.026  -0.700   1.577  1.00  0.00           C  
HETATM   37  C23 UNL     1       1.129  -0.640   3.026  1.00  0.00           C  
HETATM   38  C24 UNL     1       0.152  -0.232   3.851  1.00  0.00           C  
HETATM   39  C25 UNL     1       0.206  -0.262   5.260  1.00  0.00           C  
HETATM   40  C26 UNL     1       1.364  -0.748   5.822  1.00  0.00           C  
HETATM   41  O15 UNL     1       1.546  -0.829   7.176  1.00  0.00           O  
HETATM   42  C27 UNL     1       2.389  -1.172   4.997  1.00  0.00           C  
HETATM   43  C28 UNL     1       2.300  -1.131   3.638  1.00  0.00           C  
HETATM   44  O16 UNL     1       2.244  -0.608   0.985  1.00  0.00           O  
HETATM   45  C29 UNL     1       2.436  -0.645  -0.285  1.00  0.00           C  
HETATM   46  C30 UNL     1       3.696  -0.543  -0.862  1.00  0.00           C  
HETATM   47  C31 UNL     1       6.765   1.085  -1.965  1.00  0.00           C  
HETATM   48  O17 UNL     1       6.374   1.568  -0.712  1.00  0.00           O  
HETATM   49  C32 UNL     1       8.250   1.242  -2.104  1.00  0.00           C  
HETATM   50  O18 UNL     1       8.946   0.394  -1.253  1.00  0.00           O  
HETATM   51  C33 UNL     1       8.645   0.836  -3.530  1.00  0.00           C  
HETATM   52  O19 UNL     1      10.031   0.770  -3.531  1.00  0.00           O  
HETATM   53  H1  UNL     1       6.259   0.361  -4.732  1.00  0.00           H  
HETATM   54  H2  UNL     1       7.504  -0.280  -5.922  1.00  0.00           H  
HETATM   55  H3  UNL     1       6.517  -1.431  -5.009  1.00  0.00           H  
HETATM   56  H4  UNL     1       8.792  -1.183  -4.145  1.00  0.00           H  
HETATM   57  H5  UNL     1       6.270  -0.743  -1.052  1.00  0.00           H  
HETATM   58  H6  UNL     1       2.943  -0.748  -4.094  1.00  0.00           H  
HETATM   59  H7  UNL     1       0.504  -1.001  -4.278  1.00  0.00           H  
HETATM   60  H8  UNL     1      -2.199   0.921   1.005  1.00  0.00           H  
HETATM   61  H9  UNL     1      -2.158  -1.893   3.248  1.00  0.00           H  
HETATM   62  H10 UNL     1      -3.779  -2.077   5.142  1.00  0.00           H  
HETATM   63  H11 UNL     1      -2.914  -0.483   5.210  1.00  0.00           H  
HETATM   64  H12 UNL     1      -5.538  -0.965   4.990  1.00  0.00           H  
HETATM   65  H13 UNL     1      -5.176  -1.853   2.886  1.00  0.00           H  
HETATM   66  H14 UNL     1      -3.009  -3.703   2.728  1.00  0.00           H  
HETATM   67  H15 UNL     1      -3.514  -2.788   0.592  1.00  0.00           H  
HETATM   68  H16 UNL     1      -5.453  -2.692  -0.302  1.00  0.00           H  
HETATM   69  H17 UNL     1      -3.180  -0.815  -0.479  1.00  0.00           H  
HETATM   70  H18 UNL     1      -4.086   0.207  -1.746  1.00  0.00           H  
HETATM   71  H19 UNL     1      -6.907   1.037   0.331  1.00  0.00           H  
HETATM   72  H20 UNL     1      -8.948   0.367  -0.240  1.00  0.00           H  
HETATM   73  H21 UNL     1      -8.231  -0.406  -1.650  1.00  0.00           H  
HETATM   74  H22 UNL     1      -8.902   1.269  -1.834  1.00  0.00           H  
HETATM   75  H23 UNL     1      -7.802   2.835  -1.911  1.00  0.00           H  
HETATM   76  H24 UNL     1      -6.465   3.151   0.575  1.00  0.00           H  
HETATM   77  H25 UNL     1      -5.687   2.546  -2.951  1.00  0.00           H  
HETATM   78  H26 UNL     1      -5.718   4.622  -2.699  1.00  0.00           H  
HETATM   79  H27 UNL     1      -4.506   2.708  -0.152  1.00  0.00           H  
HETATM   80  H28 UNL     1      -3.478   2.080  -2.780  1.00  0.00           H  
HETATM   81  H29 UNL     1      -0.717   0.210   3.428  1.00  0.00           H  
HETATM   82  H30 UNL     1      -0.624   0.083   5.867  1.00  0.00           H  
HETATM   83  H31 UNL     1       1.952  -0.045   7.660  1.00  0.00           H  
HETATM   84  H32 UNL     1       3.313  -1.557   5.436  1.00  0.00           H  
HETATM   85  H33 UNL     1       3.092  -1.461   2.987  1.00  0.00           H  
HETATM   86  H34 UNL     1       4.511  -0.430  -0.152  1.00  0.00           H  
HETATM   87  H35 UNL     1       6.239   1.694  -2.722  1.00  0.00           H  
HETATM   88  H36 UNL     1       6.914   1.126   0.008  1.00  0.00           H  
HETATM   89  H37 UNL     1       8.543   2.271  -1.908  1.00  0.00           H  
HETATM   90  H38 UNL     1       9.872   0.256  -1.599  1.00  0.00           H  
HETATM   91  H39 UNL     1       8.303   1.612  -4.240  1.00  0.00           H  
HETATM   92  H40 UNL     1      10.453   1.641  -3.775  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7    7   46
CONECT    7    8   58
CONECT    8    9   10   10
CONECT    9   59
CONECT   10   11   45
CONECT   11   12   12   13
CONECT   13   14   36   36
CONECT   14   15
CONECT   15   16   24   60
CONECT   16   17
CONECT   17   18   20   61
CONECT   18   19   62   63
CONECT   19   64
CONECT   20   21   22   65
CONECT   21   66
CONECT   22   23   24   67
CONECT   23   68
CONECT   24   25   69
CONECT   25   26
CONECT   26   27   34   70
CONECT   27   28
CONECT   28   29   30   71
CONECT   29   72   73   74
CONECT   30   31   32   75
CONECT   31   76
CONECT   32   33   34   77
CONECT   33   78
CONECT   34   35   79
CONECT   35   80
CONECT   36   37   44
CONECT   37   38   38   43
CONECT   38   39   81
CONECT   39   40   40   82
CONECT   40   41   42
CONECT   41   83
CONECT   42   43   43   84
CONECT   43   85
CONECT   44   45
CONECT   45   46   46
CONECT   46   86
CONECT   47   48   49   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   91
CONECT   52   92
END

HMDB0040969
     RDKit          3D
Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    6.9897   -0.4179   -4.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798   -0.4759   -3.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -1.0762   -2.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -0.3912   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -0.4699   -2.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -0.5764   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -0.7222   -3.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.8278   -2.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.9737   -3.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -0.7889   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.8892   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-rhamnosyl-(1->2)-galactoside-7-rhamnoside	HMDB

Chemical Formula

C₃₃H₄₀O₁₉

Average Molecular Weight

740.6593

Monoisotopic Molecular Weight

740.216379098

IUPAC Name

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

Traditional Name

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

CAS Registry Number

124027-49-2

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3

InChI Key

DDELFAUOHDSZJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Aryl-aldehyde
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Vinylogous amide
Azacycle
Aldehyde
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040969)
Cytoplasm (HMDB: HMDB0040969)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040969)

Source

Exogenous

Food

Food (HMDB: HMDB0040969)

Pulse

Bean

Broad bean (FooDB: FOOD00197)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0040969)
Fabaceae (HMDB: HMDB0040969)

Not Available

Nutrient (HMDB: HMDB0040969)

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	6.09 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-1.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.76 m³·mol⁻¹	ChemAxon
Polarizability	71.78 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
DarkChem	[M+H]+	263.109	31661259
DarkChem	[M-H]-	246.16	31661259
DeepCCS	[M+H]+	247.967	30932474
DeepCCS	[M-H]-	246.142	30932474
DeepCCS	[M-2H]-	279.384	30932474
DeepCCS	[M+Na]+	253.626	30932474
AllCCS	[M+H]+	252.1	32859911
AllCCS	[M+H-H2O]+	251.7	32859911
AllCCS	[M+NH4]+	252.4	32859911
AllCCS	[M+Na]+	252.5	32859911
AllCCS	[M-H]-	246.8	32859911
AllCCS	[M+Na-2H]-	250.6	32859911
AllCCS	[M+HCOO]-	254.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5809.4	Standard polar	33892256
Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5815.0	Standard non polar	33892256
Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	6696.5	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''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	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''-rhamnosylgalactoside) 7-rhamnoside 10V, Positive-QTOF	splash10-009t-0120890400-09dcd2459912ed81d73d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 20V, Positive-QTOF	splash10-001a-0160940000-e2d000bd14f9984e147f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 40V, Positive-QTOF	splash10-000j-0580910100-2c8929a298a2e2d07deb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 10V, Negative-QTOF	splash10-01sc-2401592700-10451e7dea4c1ca37bc1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 20V, Negative-QTOF	splash10-03di-1811960200-d9c10421a676f41d82b5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 40V, Negative-QTOF	splash10-03ea-5940600000-b49635600b3a929cf400	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 10V, Positive-QTOF	splash10-001i-0000900200-996ab5f48cf12018467e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 20V, Positive-QTOF	splash10-000x-0000900900-e1324d510b24aaa4cfe0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 40V, Positive-QTOF	splash10-001i-0000900000-fa0a1381502338409394	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 10V, Negative-QTOF	splash10-000i-0000000900-f0058e4130bf776e99d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 20V, Negative-QTOF	splash10-0019-0000500900-2ec4b4ddb6316e3d0fc1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 40V, Negative-QTOF	splash10-001i-0000900000-ac239bcf92abd2356870	2021-09-24	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

FDB020824

KNApSAcK ID

C00005224

Chemspider ID

22370051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14353457

PDB ID

Not Available

ChEBI ID

139421

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''-rhamnosylgalactoside) 7-rhamnoside (HMDB0040969)

MOL for HMDB0040969 (Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside)

3D MOL for HMDB0040969 (Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside)

3D SDF for HMDB0040969 (Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside)

3D-SDF for HMDB0040969 (Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside)

PDB for HMDB0040969 (Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside)

3D PDB for HMDB0040969 (Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside)

SMILES for HMDB0040969 (Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside)

INCHI for HMDB0040969 (Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside)

Structure for HMDB0040969 (Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside)

3D Structure for HMDB0040969 (Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra