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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 05:07:56 UTC

Update Date

2021-09-22 05:07:56 UTC

HMDB ID

HMDB0301689

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-glucosyl-rhamnosyl-glucoside

Description

Kaempferol 3-o-glucosyl-rhamnosyl-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-o-glucosyl-rhamnosyl-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-glucosyl-rhamnosyl-glucoside can be found in tea, which makes kaempferol 3-o-glucosyl-rhamnosyl-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223302D          

 53 58  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9754   -4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2609   -4.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5464   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5464   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8319   -4.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -5.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4984   -6.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -7.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4984   -7.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6733   -7.8080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2609   -7.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6734   -6.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4359   -7.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608   -8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7359   -7.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1483   -7.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 34 41  1  6  0  0  0
 35 42  1  1  0  0  0
 48 40  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  1  0  0  0
 45 51  1  6  0  0  0
 44 52  1  1  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0301689
     RDKit          3D
Kaempferol 3-O-glucosyl-rhamnosyl-glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
    3.2959    1.9351    2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    1.2781    1.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5071   -0.0766    1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -0.5812    0.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9245    0.2067   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.1151   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.3687    0.9594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5587   -0.6562    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.1780    1.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8327   -0.5401    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232    0.3149    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    0.4403   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -0.3194   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.1178   -3.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -0.5832   -4.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -1.7375   -4.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -2.4186   -5.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -2.1662   -2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -1.4651   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469    1.3127   -0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680    2.0514   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7694    2.9442   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4155    3.7160    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4146    4.5956   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1078    3.6439    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191    2.7672    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916    2.6794    3.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4629    1.9846    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700    1.0936    1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785    1.0180    2.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.6275    2.7250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5824    0.3876    3.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.8556    2.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8675   -2.8952    1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -1.4368    1.9375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0209   -1.0678    2.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.7851   -0.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5825   -2.0407   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    0.2527   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1957   -0.3300    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -0.4119   -0.5713 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7634   -1.7457   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.7180   -1.9289 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9860   -3.1123   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8348   -3.5360   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507   -0.7218   -1.9840 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3897    0.0349   -3.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243    0.2505   -0.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7447   -0.0801   -0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525    0.3302    0.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0676    1.6559    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    1.4846    0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7835    2.1418   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1450    1.3032    3.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4333    1.0239   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227   -0.1924   -5.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -3.1399   -5.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -3.0781   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476   -1.8952   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9831    2.9706   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6456    4.6504   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2932    3.2716    4.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.9443    3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.0609    4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3969   -2.6827   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063    0.5158   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6879   -1.5324   -2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700   -3.1710   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -3.8388   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5620   -4.4337   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462   -1.2364   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    0.2392   -3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    1.2817   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5664   -0.9101    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -0.1772    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972    1.7274    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    2.2334    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    2.8099   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 22 68  1  0
 24 69  1  0
 25 70  1  0
 27 71  1  0
 31 72  1  1
 32 73  1  0
 33 74  1  1
 34 75  1  0
 35 76  1  6
 36 77  1  0
 37 78  1  6
 38 79  1  0
 39 80  1  6
 41 81  1  6
 43 82  1  6
 44 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  6
 47 87  1  0
 48 88  1  6
 49 89  1  0
 50 90  1  1
 51 91  1  0
 52 92  1  1
 53 93  1  0
M  END


  Mrv0541 02241223302D          

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   -8.7359   -7.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1483   -7.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
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  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 36 40  1  6  0  0  0
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 48 40  1  1  0  0  0
 43 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 47 49  1  6  0  0  0
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 45 51  1  6  0  0  0
 44 52  1  1  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301689

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1

> <INCHI_KEY>
MFIXKYXSBNIMPX-PBVGSPQASA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
71.23362655446789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-2.336031298999999

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440101121778923

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889124765395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345029468

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
170.57750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301689
     RDKit          3D
Kaempferol 3-O-glucosyl-rhamnosyl-glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
    3.2959    1.9351    2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    1.2781    1.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5071   -0.0766    1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -0.5812    0.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9245    0.2067   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.1151   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.3687    0.9594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5587   -0.6562    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.1780    1.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8327   -0.5401    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232    0.3149    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    0.4403   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -0.3194   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.1178   -3.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -0.5832   -4.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -1.7375   -4.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8702   -1.4651   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7694    2.9442   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4155    3.7160    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4146    4.5956   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1191    2.7672    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916    2.6794    3.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4700    1.0936    1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785    1.0180    2.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.6275    2.7250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5824    0.3876    3.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8675   -2.8952    1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -1.4368    1.9375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0209   -1.0678    2.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.7851   -0.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5825   -2.0407   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    0.2527   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1957   -0.3300    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -0.4119   -0.5713 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7634   -1.7457   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.7180   -1.9289 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9860   -3.1123   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8348   -3.5360   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507   -0.7218   -1.9840 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3897    0.0349   -3.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243    0.2505   -0.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7447   -0.0801   -0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0676    1.6559    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    1.4846    0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7835    2.1418   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6874    1.7290    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -1.6023    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -1.0119   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7913   -3.1399   -5.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6476   -1.8952   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9831    2.9706   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6456    4.6504   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6481    4.2761    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2932    3.2716    4.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.9443    3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.0609    4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7631   -3.7150    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4803   -1.8838    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -0.8231   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -2.6827   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063    0.5158   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    0.0267   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -1.5324   -2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700   -3.1710   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -3.8388   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5620   -4.4337   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462   -1.2364   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    0.2392   -3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    1.2817   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5664   -0.9101    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -0.1772    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972    1.7274    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    2.2334    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    2.8099   -0.2770 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 39 52  1  0
 52 53  1  0
 52  2  1  0
 35  7  1  0
 50 41  1  0
 29 11  1  0
 19 13  1  0
 28 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  4 58  1  1
  6 59  1  0
  6 60  1  0
  7 61  1  1
  9 62  1  1
 14 63  1  0
 15 64  1  0
 17 65  1  0
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 19 67  1  0
 22 68  1  0
 24 69  1  0
 25 70  1  0
 27 71  1  0
 31 72  1  1
 32 73  1  0
 33 74  1  1
 34 75  1  0
 35 76  1  6
 36 77  1  0
 37 78  1  6
 38 79  1  0
 39 80  1  6
 41 81  1  6
 43 82  1  6
 44 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  6
 47 87  1  0
 48 88  1  6
 49 89  1  0
 50 90  1  1
 51 91  1  0
 52 92  1  1
 53 93  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -11.687   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.021   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.021   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.687   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.353   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.353   2.516   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.020   3.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.020   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.686   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.686   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.352   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.019   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.352   4.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.019   2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.685   3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.685   4.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.020  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.352   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -14.354   3.286   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.687  -1.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.351   5.596   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.686  -2.104   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.686  -3.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.352  -4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.019  -3.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.019  -2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.352  -1.334   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.685  -1.334   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.685  -4.414   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.352  -5.954   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.020  -4.414   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.020  -5.954   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -11.687  -5.954   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.021  -6.724   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.021  -8.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.687  -9.034   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.353  -8.264   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.353  -6.724   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.020  -9.034   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -11.687 -10.574   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -14.354  -5.954   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.354  -9.034   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -13.997 -11.908   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -14.767 -13.241   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.997 -14.575   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.457 -14.575   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.687 -13.241   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.457 -11.908   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.147 -13.241   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -11.687 -15.909   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -14.767 -15.909   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -16.307 -13.241   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -17.077 -14.575   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   21                                                  
CONECT   17    8                                                            
CONECT   18    9   27                                                       
CONECT   19    2                                                            
CONECT   20    4                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   18   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   38                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   32   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36   48                                                       
CONECT   41   34                                                            
CONECT   42   35                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   40   47   43                                                  
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   45                                                            
CONECT   52   44   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0301689
HETATM    1  C1  UNL     1       3.296   1.935   2.665  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.716   1.278   1.428  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.507  -0.077   1.615  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.882  -0.581   0.467  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.925   0.207  -0.023  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.359  -0.115  -0.174  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.268  -0.369   0.959  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.559  -0.656   0.422  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.514  -0.178   1.316  1.00  0.00           C  
HETATM   10  O4  UNL     1      -4.833  -0.540   1.072  1.00  0.00           O  
HETATM   11  C7  UNL     1      -5.823   0.315   0.661  1.00  0.00           C  
HETATM   12  C8  UNL     1      -6.186   0.440  -0.638  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.600  -0.319  -1.763  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.857   0.118  -3.062  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.389  -0.583  -4.147  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.652  -1.737  -4.018  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.195  -2.419  -5.133  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.401  -2.166  -2.735  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.870  -1.465  -1.632  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.147   1.313  -0.932  1.00  0.00           O  
HETATM   21  C15 UNL     1      -7.768   2.051  -0.074  1.00  0.00           C  
HETATM   22  C16 UNL     1      -8.769   2.944  -0.480  1.00  0.00           C  
HETATM   23  C17 UNL     1      -9.416   3.716   0.429  1.00  0.00           C  
HETATM   24  O7  UNL     1     -10.415   4.596  -0.039  1.00  0.00           O  
HETATM   25  C18 UNL     1      -9.108   3.644   1.765  1.00  0.00           C  
HETATM   26  C19 UNL     1      -8.119   2.767   2.196  1.00  0.00           C  
HETATM   27  O8  UNL     1      -7.792   2.679   3.554  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.463   1.985   1.280  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.470   1.094   1.626  1.00  0.00           C  
HETATM   30  O9  UNL     1      -6.179   1.018   2.849  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.144  -0.628   2.725  1.00  0.00           C  
HETATM   32  O10 UNL     1      -2.582   0.388   3.484  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.254  -1.856   2.633  1.00  0.00           C  
HETATM   34  O11 UNL     1      -2.868  -2.895   1.987  1.00  0.00           O  
HETATM   35  C24 UNL     1      -0.958  -1.437   1.938  1.00  0.00           C  
HETATM   36  O12 UNL     1      -0.021  -1.068   2.915  1.00  0.00           O  
HETATM   37  C25 UNL     1       3.032  -0.785  -0.540  1.00  0.00           C  
HETATM   38  O13 UNL     1       3.582  -2.041  -0.297  1.00  0.00           O  
HETATM   39  C26 UNL     1       4.106   0.253  -0.415  1.00  0.00           C  
HETATM   40  O14 UNL     1       5.196  -0.330   0.248  1.00  0.00           O  
HETATM   41  C27 UNL     1       6.296  -0.412  -0.571  1.00  0.00           C  
HETATM   42  O15 UNL     1       6.763  -1.746  -0.730  1.00  0.00           O  
HETATM   43  C28 UNL     1       7.466  -1.718  -1.929  1.00  0.00           C  
HETATM   44  C29 UNL     1       7.986  -3.112  -2.190  1.00  0.00           C  
HETATM   45  O16 UNL     1       8.835  -3.536  -1.164  1.00  0.00           O  
HETATM   46  C30 UNL     1       8.551  -0.722  -1.984  1.00  0.00           C  
HETATM   47  O17 UNL     1       8.390   0.035  -3.170  1.00  0.00           O  
HETATM   48  C31 UNL     1       8.624   0.251  -0.863  1.00  0.00           C  
HETATM   49  O18 UNL     1       9.745  -0.080  -0.061  1.00  0.00           O  
HETATM   50  C32 UNL     1       7.452   0.330   0.045  1.00  0.00           C  
HETATM   51  O19 UNL     1       7.068   1.656   0.240  1.00  0.00           O  
HETATM   52  C33 UNL     1       3.581   1.485   0.229  1.00  0.00           C  
HETATM   53  O20 UNL     1       2.784   2.142  -0.741  1.00  0.00           O  
HETATM   54  H1  UNL     1       2.534   2.069   3.453  1.00  0.00           H  
HETATM   55  H2  UNL     1       4.145   1.303   3.039  1.00  0.00           H  
HETATM   56  H3  UNL     1       3.716   2.935   2.432  1.00  0.00           H  
HETATM   57  H4  UNL     1       1.687   1.729   1.302  1.00  0.00           H  
HETATM   58  H5  UNL     1       1.528  -1.602   0.768  1.00  0.00           H  
HETATM   59  H6  UNL     1      -0.383  -1.012  -0.903  1.00  0.00           H  
HETATM   60  H7  UNL     1      -0.874   0.669  -0.821  1.00  0.00           H  
HETATM   61  H8  UNL     1      -1.337   0.599   1.533  1.00  0.00           H  
HETATM   62  H9  UNL     1      -3.426   0.921   1.286  1.00  0.00           H  
HETATM   63  H10 UNL     1      -6.433   1.024  -3.159  1.00  0.00           H  
HETATM   64  H11 UNL     1      -5.623  -0.192  -5.139  1.00  0.00           H  
HETATM   65  H12 UNL     1      -4.791  -3.140  -5.534  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.819  -3.078  -2.600  1.00  0.00           H  
HETATM   67  H14 UNL     1      -4.648  -1.895  -0.680  1.00  0.00           H  
HETATM   68  H15 UNL     1      -8.983   2.971  -1.556  1.00  0.00           H  
HETATM   69  H16 UNL     1     -10.646   4.650  -1.021  1.00  0.00           H  
HETATM   70  H17 UNL     1      -9.648   4.276   2.448  1.00  0.00           H  
HETATM   71  H18 UNL     1      -8.293   3.272   4.196  1.00  0.00           H  
HETATM   72  H19 UNL     1      -4.075  -0.944   3.223  1.00  0.00           H  
HETATM   73  H20 UNL     1      -2.355   0.061   4.377  1.00  0.00           H  
HETATM   74  H21 UNL     1      -1.997  -2.158   3.661  1.00  0.00           H  
HETATM   75  H22 UNL     1      -2.763  -3.715   2.514  1.00  0.00           H  
HETATM   76  H23 UNL     1      -0.547  -2.322   1.402  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.480  -1.884   3.223  1.00  0.00           H  
HETATM   78  H25 UNL     1       2.607  -0.823  -1.580  1.00  0.00           H  
HETATM   79  H26 UNL     1       3.397  -2.683  -1.020  1.00  0.00           H  
HETATM   80  H27 UNL     1       4.406   0.516  -1.467  1.00  0.00           H  
HETATM   81  H28 UNL     1       6.107   0.027  -1.585  1.00  0.00           H  
HETATM   82  H29 UNL     1       6.688  -1.532  -2.728  1.00  0.00           H  
HETATM   83  H30 UNL     1       8.570  -3.171  -3.133  1.00  0.00           H  
HETATM   84  H31 UNL     1       7.134  -3.839  -2.279  1.00  0.00           H  
HETATM   85  H32 UNL     1       8.562  -4.434  -0.820  1.00  0.00           H  
HETATM   86  H33 UNL     1       9.546  -1.236  -2.126  1.00  0.00           H  
HETATM   87  H34 UNL     1       9.258   0.239  -3.592  1.00  0.00           H  
HETATM   88  H35 UNL     1       8.859   1.282  -1.226  1.00  0.00           H  
HETATM   89  H36 UNL     1       9.566  -0.910   0.463  1.00  0.00           H  
HETATM   90  H37 UNL     1       7.650  -0.177   1.035  1.00  0.00           H  
HETATM   91  H38 UNL     1       6.797   1.727   1.193  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.386   2.233   0.454  1.00  0.00           H  
HETATM   93  H40 UNL     1       2.211   2.810  -0.277  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   37   58
CONECT    5    6
CONECT    6    7   59   60
CONECT    7    8   35   61
CONECT    8    9
CONECT    9   10   31   62
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   18
CONECT   17   65
CONECT   18   19   19   66
CONECT   19   67
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   68
CONECT   23   24   25   25
CONECT   24   69
CONECT   25   26   70
CONECT   26   27   28   28
CONECT   27   71
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   33   72
CONECT   32   73
CONECT   33   34   35   74
CONECT   34   75
CONECT   35   36   76
CONECT   36   77
CONECT   37   38   39   78
CONECT   38   79
CONECT   39   40   52   80
CONECT   40   41
CONECT   41   42   50   81
CONECT   42   43
CONECT   43   44   46   82
CONECT   44   45   83   84
CONECT   45   85
CONECT   46   47   48   86
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   90
CONECT   51   91
CONECT   52   53   92
CONECT   53   93
END

HMDB0301689
     RDKit          3D
Kaempferol 3-O-glucosyl-rhamnosyl-glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
    3.2959    1.9351    2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    1.2781    1.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5071   -0.0766    1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -0.5812    0.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9245    0.2067   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.1151   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.3687    0.9594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5587   -0.6562    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.1780    1.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8327   -0.5401    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232    0.3149    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    0.4403   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -0.3194   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.1178   -3.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -0.5832   -4.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -1.7375   -4.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -2.4186   -5.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -2.1662   -2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -1.4651   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469    1.3127   -0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680    2.0514   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7694    2.9442   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4155    3.7160    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4146    4.5956   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1078    3.6439    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191    2.7672    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916    2.6794    3.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4629    1.9846    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700    1.0936    1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785    1.0180    2.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.6275    2.7250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5824    0.3876    3.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.8556    2.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8675   -2.8952    1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -1.4368    1.9375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0209   -1.0678    2.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.7851   -0.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5825   -2.0407   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    0.2527   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1957   -0.3300    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -0.4119   -0.5713 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7634   -1.7457   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.7180   -1.9289 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9860   -3.1123   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8348   -3.5360   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507   -0.7218   -1.9840 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3897    0.0349   -3.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243    0.2505   -0.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7447   -0.0801   -0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525    0.3302    0.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0676    1.6559    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    1.4846    0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7835    2.1418   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    2.0694    3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450    1.3032    3.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    2.9352    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    1.7290    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -1.6023    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -1.0119   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.6693   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    0.5994    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    0.9210    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333    1.0239   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227   -0.1924   -5.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -3.1399   -5.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -3.0781   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476   -1.8952   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9831    2.9706   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6456    4.6504   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6481    4.2761    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2932    3.2716    4.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.9443    3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.0609    4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -2.1575    3.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -3.7150    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473   -2.3220    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -1.8838    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -0.8231   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -2.6827   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063    0.5158   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    0.0267   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -1.5324   -2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700   -3.1710   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -3.8388   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5620   -4.4337   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462   -1.2364   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    0.2392   -3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    1.2817   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5664   -0.9101    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -0.1772    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972    1.7274    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    2.2334    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    2.8099   -0.2770 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 12 20  1  0
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 22 23  1  0
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  9 31  1  0
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  4 37  1  0
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  1 54  1  0
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 53 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1

InChI Key

MFIXKYXSBNIMPX-PBVGSPQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Tea (FooDB: FOOD00038)
Black tea (FooDB: FOOD00907)
Green tea (FooDB: FOOD00908)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.59	ALOGPS
logP	-2.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.58 m³·mol⁻¹	ChemAxon
Polarizability	71.23 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
AllCCS	[M+H]+	252.656	32859911
AllCCS	[M+H-H2O]+	252.366	32859911
AllCCS	[M+Na]+	252.933	32859911
AllCCS	[M+NH4]+	252.878	32859911
AllCCS	[M-H]-	249.387	32859911
AllCCS	[M+Na-2H]-	253.216	32859911
AllCCS	[M+HCOO]-	257.515	32859911
DeepCCS	[M+H]+	246.848	30932474
DeepCCS	[M-H]-	245.159	30932474
DeepCCS	[M-2H]-	279.193	30932474
DeepCCS	[M+Na]+	252.969	30932474

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-O-glucosyl-rhamnosyl-glucoside 10V, Positive-QTOF	splash10-000i-0190270700-c311130c0cf666096761	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 20V, Positive-QTOF	splash10-000i-0190220000-75dd8d5cc7bda08d85cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 40V, Positive-QTOF	splash10-000i-0591010000-99a36c3a3df8bab0a21d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 10V, Negative-QTOF	splash10-052r-1393330700-83b0fe40881987c89b4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 20V, Negative-QTOF	splash10-000i-1391020100-7d4454270fa65bfe277e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 40V, Negative-QTOF	splash10-000i-2490000000-448551d141e949989bad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 10V, Positive-QTOF	splash10-000i-0090000200-0d30ef8e9000187bccb0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 20V, Positive-QTOF	splash10-0a50-0090000900-c78a14fc1602f417660f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 10V, Negative-QTOF	splash10-0a4i-0000000900-986f422c56923aeed7c0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 20V, Negative-QTOF	splash10-0a4i-0050000900-d1fc55a7493e51452835	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-glucosyl-rhamnosyl-glucoside 40V, Negative-QTOF	splash10-001i-0090000000-ac05e4cfe665d4c44d04	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000165

KNApSAcK ID

Not Available

Chemspider ID

8185906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10010327

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-O-glucosyl-rhamnosyl-glucoside (HMDB0301689)

MOL for HMDB0301689 (Kaempferol 3-O-glucosyl-rhamnosyl-glucoside)

3D MOL for HMDB0301689 (Kaempferol 3-O-glucosyl-rhamnosyl-glucoside)

3D SDF for HMDB0301689 (Kaempferol 3-O-glucosyl-rhamnosyl-glucoside)

3D-SDF for HMDB0301689 (Kaempferol 3-O-glucosyl-rhamnosyl-glucoside)

PDB for HMDB0301689 (Kaempferol 3-O-glucosyl-rhamnosyl-glucoside)

3D PDB for HMDB0301689 (Kaempferol 3-O-glucosyl-rhamnosyl-glucoside)

SMILES for HMDB0301689 (Kaempferol 3-O-glucosyl-rhamnosyl-glucoside)

INCHI for HMDB0301689 (Kaempferol 3-O-glucosyl-rhamnosyl-glucoside)

Structure for HMDB0301689 (Kaempferol 3-O-glucosyl-rhamnosyl-glucoside)

3D Structure for HMDB0301689 (Kaempferol 3-O-glucosyl-rhamnosyl-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra