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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:27:01 UTC

Update Date

2021-09-22 16:27:01 UTC

HMDB ID

HMDB0301697

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside

Description

Kaempferol 3-o-(6''-acetyl-galactoside) 7-o-rhamnoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-o-(6''-acetyl-galactoside) 7-o-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-(6''-acetyl-galactoside) 7-o-rhamnoside can be found in broad bean, which makes kaempferol 3-o-(6''-acetyl-galactoside) 7-o-rhamnoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241223302D          

 45 49  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  1  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
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   -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
   -5.5465   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8333    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1188    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6899    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    1.7605    0.0000 C   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  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 34 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 41 19  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  6  0  0  0
 38 44  1  1  0  0  0
 37 45  1  6  0  0  0
M  END

HMDB0301697
     RDKit          3D
Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    8.6176   -3.0097    2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -2.1192    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -2.4452    2.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335   -0.9994    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814   -0.1315    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.8708    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4133    0.0499   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -0.5498   -0.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3764    0.2619   -1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    0.5770   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.7199   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.7429    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    3.6851    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    4.7265    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    4.8369    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    5.8701    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    3.9093   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    2.8662   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    1.9562    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    1.1578   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.4467    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    0.5954    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    0.9560    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512    0.2965    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2850    1.0533   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3858    0.2758   -0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1932   -0.7462   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9322   -0.3392    0.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4788    0.7086    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8857   -1.0578    1.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6250   -2.3333    1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089   -0.2357    1.8205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5949   -1.1020    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.5695   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -0.8641   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -2.0334   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -0.0186   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -0.2915   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -1.3379   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -1.7766   -1.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4650   -2.9481   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330   -1.6441   -2.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8150   -0.6880   -3.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324   -1.3291   -1.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7754   -0.2695   -1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734   -2.5914    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   -3.3416    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -3.9405    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142    0.2940    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.6962    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.7011    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.9268    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    3.5778    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    5.4350    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    5.6392    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    4.0201   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    2.2338   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    2.3866    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558   -0.6052   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1909    0.9699   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2142   -1.0842   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461   -0.2695   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559   -1.6489   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6394    0.4199    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2746   -1.1802    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6645   -2.3661    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835    0.6028    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4203   -1.2765   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8373   -1.8163   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.1247   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2710    0.5746   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 17 18  2  0
 11 19  1  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  2  0
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 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
  8 40  1  0
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 44  6  1  0
 38 10  1  0
 18 12  1  0
 37 20  1  0
 32 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  1
  8 52  1  1
 13 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 21 58  1  0
 24 59  1  6
 26 60  1  6
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  6
 29 65  1  0
 30 66  1  1
 31 67  1  0
 32 68  1  1
 33 69  1  0
 34 70  1  0
 36 71  1  0
 40 72  1  6
 41 73  1  0
 42 74  1  6
 43 75  1  0
 44 76  1  1
 45 77  1  0
M  END

  Mrv0541 02241223302D          

 45 49  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  1  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
   -5.5465   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8333    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1188    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6899    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    1.7605    0.0000 C   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
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  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  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 34 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 41 19  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  6  0  0  0
 38 44  1  1  0  0  0
 37 45  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0301697

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O)C3=O)=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1

> <INCHI_KEY>
GMYLPJSOUAYAGD-UGFNMZIJSA-N

> <FORMULA>
C29H32O16

> <MOLECULAR_WEIGHT>
636.5548

> <EXACT_MASS>
636.169034976

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
61.68505599407372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.621302690666666

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.738012099475478

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102013275072862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
147.04680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301697
     RDKit          3D
Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    8.6176   -3.0097    2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -2.1192    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -2.4452    2.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335   -0.9994    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814   -0.1315    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.8708    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4133    0.0499   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -0.5498   -0.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3764    0.2619   -1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    0.5770   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.7199   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.7429    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    3.6851    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    4.7265    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    4.8369    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    5.8701    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    3.9093   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    2.8662   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    1.9562    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    1.1578   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.4467    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    0.5954    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    0.9560    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512    0.2965    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2850    1.0533   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3858    0.2758   -0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1932   -0.7462   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9322   -0.3392    0.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4788    0.7086    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8857   -1.0578    1.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6250   -2.3333    1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089   -0.2357    1.8205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5949   -1.1020    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.5695   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -0.8641   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -2.0334   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -0.0186   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -0.2915   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -1.3379   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -1.7766   -1.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4650   -2.9481   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330   -1.6441   -2.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8150   -0.6880   -3.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324   -1.3291   -1.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7754   -0.2695   -1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734   -2.5914    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   -3.3416    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -3.9405    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142    0.2940    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.6962    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.7011    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.9268    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    3.5778    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    5.4350    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    5.6392    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    4.0201   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    2.2338   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    2.3866    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558   -0.6052   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1909    0.9699   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2142   -1.0842   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461   -0.2695   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559   -1.6489   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7490   -1.0392    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6394    0.4199    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2746   -1.1802    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6645   -2.3661    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835    0.6028    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -1.7805    2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203   -1.2765   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -2.6508   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -1.8163   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.1247   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -2.6444   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -0.6584   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -2.1858   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    0.5746   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
  8 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  6  1  0
 38 10  1  0
 18 12  1  0
 37 20  1  0
 32 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  1
  8 52  1  1
 13 53  1  0
 14 54  1  0
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 17 56  1  0
 18 57  1  0
 21 58  1  0
 24 59  1  6
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 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  6
 29 65  1  0
 30 66  1  1
 31 67  1  0
 32 68  1  1
 33 69  1  0
 34 70  1  0
 36 71  1  0
 40 72  1  6
 41 73  1  0
 42 74  1  6
 43 75  1  0
 44 76  1  1
 45 77  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  C   UNK     0     -10.353  -8.264   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.353  -6.724   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.687  -5.954   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -17.022   3.286   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -18.355   2.516   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.355   0.976   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.022   0.206   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.688   0.976   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.688   2.516   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.354   0.206   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -17.022  -1.334   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -19.689   0.206   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -19.689   3.286   0.000  0.00  0.00           C+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   41                                                       
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   34                                                       
CONECT   33   34                                                            
CONECT   34   32   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37   41                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   19   40   36                                                  
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   37                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0301697
HETATM    1  C1  UNL     1       8.618  -3.010   2.244  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.460  -2.119   1.929  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.354  -2.445   2.425  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.533  -0.999   1.151  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.481  -0.132   0.821  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.418  -0.871   0.064  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.413   0.050  -0.236  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.267  -0.550  -0.691  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.376   0.262  -1.405  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.103   0.577  -0.980  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.820   1.720  -0.294  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.783   2.743   0.063  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.467   3.685   1.036  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.306   4.726   1.386  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.516   4.837   0.738  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.391   5.870   1.059  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.834   3.909  -0.225  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.974   2.866  -0.564  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.447   1.956   0.103  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.445   1.158  -0.127  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.734   1.447   0.303  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.808   0.595   0.060  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.045   0.956   0.516  1.00  0.00           O  
HETATM   24  C17 UNL     1      -6.251   0.297   0.439  1.00  0.00           C  
HETATM   25  O8  UNL     1      -7.285   1.053  -0.093  1.00  0.00           O  
HETATM   26  C18 UNL     1      -8.386   0.276  -0.337  1.00  0.00           C  
HETATM   27  C19 UNL     1      -8.193  -0.746  -1.425  1.00  0.00           C  
HETATM   28  C20 UNL     1      -8.932  -0.339   0.914  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.479   0.709   1.683  1.00  0.00           O  
HETATM   30  C21 UNL     1      -7.886  -1.058   1.728  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.625  -2.333   1.233  1.00  0.00           O  
HETATM   32  C22 UNL     1      -6.609  -0.236   1.821  1.00  0.00           C  
HETATM   33  O11 UNL     1      -5.595  -1.102   2.181  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.607  -0.569  -0.623  1.00  0.00           C  
HETATM   35  C24 UNL     1      -2.313  -0.864  -1.058  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.081  -2.033  -1.750  1.00  0.00           O  
HETATM   37  C25 UNL     1      -1.255  -0.019  -0.815  1.00  0.00           C  
HETATM   38  C26 UNL     1       0.031  -0.292  -1.235  1.00  0.00           C  
HETATM   39  O13 UNL     1       0.240  -1.338  -1.856  1.00  0.00           O  
HETATM   40  C27 UNL     1       3.575  -1.777  -1.541  1.00  0.00           C  
HETATM   41  O14 UNL     1       3.465  -2.948  -0.807  1.00  0.00           O  
HETATM   42  C28 UNL     1       4.933  -1.644  -2.203  1.00  0.00           C  
HETATM   43  O15 UNL     1       4.815  -0.688  -3.209  1.00  0.00           O  
HETATM   44  C29 UNL     1       6.032  -1.329  -1.234  1.00  0.00           C  
HETATM   45  O16 UNL     1       6.775  -0.270  -1.765  1.00  0.00           O  
HETATM   46  H1  UNL     1       9.573  -2.591   1.881  1.00  0.00           H  
HETATM   47  H2  UNL     1       8.631  -3.342   3.291  1.00  0.00           H  
HETATM   48  H3  UNL     1       8.426  -3.940   1.638  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.014   0.294   1.748  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.886   0.696   0.200  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.052  -1.701   0.682  1.00  0.00           H  
HETATM   52  H7  UNL     1       2.691  -0.927   0.205  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.514   3.578   1.530  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.014   5.435   2.151  1.00  0.00           H  
HETATM   55  H10 UNL     1       5.057   5.639   1.814  1.00  0.00           H  
HETATM   56  H11 UNL     1       4.792   4.020  -0.716  1.00  0.00           H  
HETATM   57  H12 UNL     1       3.335   2.234  -1.351  1.00  0.00           H  
HETATM   58  H13 UNL     1      -2.845   2.387   0.844  1.00  0.00           H  
HETATM   59  H14 UNL     1      -6.156  -0.605  -0.196  1.00  0.00           H  
HETATM   60  H15 UNL     1      -9.191   0.970  -0.713  1.00  0.00           H  
HETATM   61  H16 UNL     1      -9.214  -1.084  -1.753  1.00  0.00           H  
HETATM   62  H17 UNL     1      -7.746  -0.269  -2.316  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.656  -1.649  -1.125  1.00  0.00           H  
HETATM   64  H19 UNL     1      -9.749  -1.039   0.701  1.00  0.00           H  
HETATM   65  H20 UNL     1      -9.639   0.420   2.614  1.00  0.00           H  
HETATM   66  H21 UNL     1      -8.275  -1.180   2.758  1.00  0.00           H  
HETATM   67  H22 UNL     1      -6.664  -2.366   1.006  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.783   0.603   2.490  1.00  0.00           H  
HETATM   69  H24 UNL     1      -5.887  -1.781   2.836  1.00  0.00           H  
HETATM   70  H25 UNL     1      -4.420  -1.277  -0.840  1.00  0.00           H  
HETATM   71  H26 UNL     1      -2.859  -2.651  -1.927  1.00  0.00           H  
HETATM   72  H27 UNL     1       2.837  -1.816  -2.360  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.500  -3.125  -0.644  1.00  0.00           H  
HETATM   74  H29 UNL     1       5.152  -2.644  -2.657  1.00  0.00           H  
HETATM   75  H30 UNL     1       5.607  -0.658  -3.809  1.00  0.00           H  
HETATM   76  H31 UNL     1       6.728  -2.186  -1.092  1.00  0.00           H  
HETATM   77  H32 UNL     1       6.271   0.575  -1.751  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   49   50
CONECT    6    7   44   51
CONECT    7    8
CONECT    8    9   40   52
CONECT    9   10
CONECT   10   11   11   38
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   53
CONECT   14   15   15   54
CONECT   15   16   17
CONECT   16   55
CONECT   17   18   18   56
CONECT   18   57
CONECT   19   20
CONECT   20   21   21   37
CONECT   21   22   58
CONECT   22   23   34   34
CONECT   23   24
CONECT   24   25   32   59
CONECT   25   26
CONECT   26   27   28   60
CONECT   27   61   62   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   68
CONECT   33   69
CONECT   34   35   70
CONECT   35   36   37   37
CONECT   36   71
CONECT   37   38
CONECT   38   39   39
CONECT   40   41   42   72
CONECT   41   73
CONECT   42   43   44   74
CONECT   43   75
CONECT   44   45   76
CONECT   45   77
END

HMDB0301697
     RDKit          3D
Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    8.6176   -3.0097    2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -2.1192    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -2.4452    2.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335   -0.9994    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814   -0.1315    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.8708    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4133    0.0499   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -0.5498   -0.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3764    0.2619   -1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    0.5770   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.7199   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.7429    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    3.6851    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    4.7265    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    4.8369    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    5.8701    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    3.9093   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    2.8662   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    1.9562    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    1.1578   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.4467    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    0.5954    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    0.9560    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512    0.2965    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2850    1.0533   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3858    0.2758   -0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1932   -0.7462   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9322   -0.3392    0.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4788    0.7086    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8857   -1.0578    1.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6250   -2.3333    1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089   -0.2357    1.8205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5949   -1.1020    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.5695   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -0.8641   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -2.0334   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -0.0186   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -0.2915   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -1.3379   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -1.7766   -1.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4650   -2.9481   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330   -1.6441   -2.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8150   -0.6880   -3.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324   -1.3291   -1.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7754   -0.2695   -1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734   -2.5914    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   -3.3416    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -3.9405    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142    0.2940    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.6962    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.7011    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.9268    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    3.5778    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    5.4350    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    5.6392    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    4.0201   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    2.2338   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    2.3866    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558   -0.6052   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1909    0.9699   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2142   -1.0842   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461   -0.2695   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559   -1.6489   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7490   -1.0392    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6394    0.4199    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2746   -1.1802    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6645   -2.3661    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835    0.6028    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -1.7805    2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203   -1.2765   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -2.6508   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -1.8163   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.1247   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -2.6444   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -0.6584   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -2.1858   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    0.5746   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
  8 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  6  1  0
 38 10  1  0
 18 12  1  0
 37 20  1  0
 32 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  1
  8 52  1  1
 13 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 21 58  1  0
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 31 67  1  0
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 36 71  1  0
 40 72  1  6
 41 73  1  0
 42 74  1  6
 43 75  1  0
 44 76  1  1
 45 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Rhamnoisorobin 3-O-(6-O-acetyl-b-D-galactopyranoside)	Generator
Α-rhamnoisorobin 3-O-(6-O-acetyl-β-D-galactopyranoside)	Generator

Chemical Formula

C₂₉H₃₂O₁₆

Average Molecular Weight

636.5548

Monoisotopic Molecular Weight

636.169034976

IUPAC Name

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

Traditional Name

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

CAS Registry Number

520-18-3

SMILES

C[C@@H]1O[C@@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O)C3=O)=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1

InChI Key

GMYLPJSOUAYAGD-UGFNMZIJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301697)

Food

Pulse

Bean

Broad bean (FooDB: FOOD00197)

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	0.45	ALOGPS
logP	-0.62	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.05 m³·mol⁻¹	ChemAxon
Polarizability	61.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	237.423	32859911
AllCCS	[M+H-H2O]+	236.397	32859911
AllCCS	[M+Na]+	238.591	32859911
AllCCS	[M+NH4]+	238.336	32859911
AllCCS	[M-H]-	232.857	32859911
AllCCS	[M+Na-2H]-	235.485	32859911
AllCCS	[M+HCOO]-	238.502	32859911
DeepCCS	[M+H]+	233.923	30932474
DeepCCS	[M-H]-	231.949	30932474
DeepCCS	[M-2H]-	265.483	30932474
DeepCCS	[M+Na]+	239.663	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-(6''-acetyl-galactoside) 7-O-rhamnoside 10V, Positive-QTOF	splash10-015i-1020913000-d71089a9ac14010366d9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 20V, Positive-QTOF	splash10-000i-0190600000-394c2104cddfed434f5d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 40V, Positive-QTOF	splash10-000i-2290200000-c6d180808e24e86478ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 10V, Negative-QTOF	splash10-0a4r-9101414000-c9b1c2bda6e55c09bdda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 20V, Negative-QTOF	splash10-0a4i-9120501000-50a98642da0613d62cf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 40V, Negative-QTOF	splash10-0a59-9162100000-d77f1b72729ed5886434	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 10V, Positive-QTOF	splash10-000i-0000009000-f14942cf7701f02e1e57	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 20V, Positive-QTOF	splash10-000i-0000009000-19cbe407c5093974100f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 40V, Positive-QTOF	splash10-00kk-2090015000-914e06bbd56491fcb1da	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 10V, Negative-QTOF	splash10-000i-0000009000-a0841540eb37665178fc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 20V, Negative-QTOF	splash10-000i-0030009000-883021be97fa84005629	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside 40V, Negative-QTOF	splash10-0awd-4391003000-8582368ce8c64888161b	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

FDB000207

KNApSAcK ID

Not Available

Chemspider ID

59696164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102157736

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-(6''-acetyl-galactoside) 7-O-rhamnoside (HMDB0301697)

MOL for HMDB0301697 (Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside)

3D MOL for HMDB0301697 (Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside)

3D SDF for HMDB0301697 (Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside)

3D-SDF for HMDB0301697 (Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside)

PDB for HMDB0301697 (Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside)

3D PDB for HMDB0301697 (Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside)

SMILES for HMDB0301697 (Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside)

INCHI for HMDB0301697 (Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside)

Structure for HMDB0301697 (Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside)

3D Structure for HMDB0301697 (Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra