Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:27:54 UTC

Update Date

2021-09-22 16:27:54 UTC

HMDB ID

HMDB0301699

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside

Description

Kaempferol 3-o-(2''-rhamnosyl-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-(2''-rhamnosyl-6''-acetyl-galactoside) 7-o-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-(2''-rhamnosyl-6''-acetyl-galactoside) 7-o-rhamnoside can be found in broad bean, which makes kaempferol 3-o-(2''-rhamnosyl-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          

 55 60  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
   -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
   -0.5452   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1693    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5452    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -4.4270    0.0000 O   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
   -6.2609   -3.1895    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  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 19  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
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
 48 28  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  6  0  0  0
 45 51  1  1  0  0  0
 44 52  1  6  0  0  0
 54 32  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

HMDB0301699
     RDKit          3D
Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside
 95100  0  0  0  0  0  0  0  0999 V2000
    8.9955    2.8881   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390    2.3863   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0109    3.1818   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    2.8834    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5316    1.6694    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    1.4175    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    2.3709    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    2.0588    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    3.0549    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    0.7262   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.3388   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    1.1617   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.0283   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -1.2819   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -1.5450   -0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9608   -2.5661   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331   -3.3417   -0.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0545   -4.5484   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -5.4045   -1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200   -6.0270   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -5.8569    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354   -6.8594   -0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -2.5335   -1.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4528   -2.2382   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -1.2724   -0.3701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2598   -0.4941   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258   -0.5324   -0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9220    0.6209    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    1.7932   -0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1590    2.7358   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    3.1797    0.9831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0027    4.6756    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    2.8366    1.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2673    1.8001    2.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    2.5603    0.9206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6840    3.5770    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    2.4487   -0.5324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2270    3.7817   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -1.9244   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -3.3433   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -4.0386   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106   -5.4234   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -6.1168   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -7.4969   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -5.4164   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -4.0697   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -1.5032   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -0.2570   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.1058   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    2.9271    1.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2010    4.2243    1.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575    2.0555    1.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8387    2.2590    2.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857    2.4414    0.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0248    1.5331    0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587    2.2144   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    3.0013   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047    3.8811   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9104    1.3198   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    3.7019    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    3.4071    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    3.1232    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -2.0390    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -3.6320    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -4.1794   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -5.0708   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3793   -7.8421   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -3.0997   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028   -1.4802   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461   -1.5662    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858   -0.5523    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -0.4349   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    1.5896   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    2.6898    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    4.9400    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    5.0104    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    5.2801    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    3.7134    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    1.4066    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383    1.6098    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    4.3799    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    2.0600   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167    3.7206   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -3.5819    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -5.9546    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -8.1697   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -5.9942   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -3.5407   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752   -0.6833   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    2.5019    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    4.9035    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    0.9934    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487    2.4027    3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465    3.4840    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837    1.9128   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 13 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 39 47  1  0
 47 48  1  0
 48 49  2  0
  4 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54  2  1  0
 49  6  1  0
 48 10  1  0
 27 15  1  0
 37 29  1  0
 46 40  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  6
  4 60  1  1
  7 61  1  0
  9 62  1  0
 15 63  1  1
 17 64  1  1
 18 65  1  0
 18 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 25 70  1  1
 26 71  1  0
 27 72  1  6
 29 73  1  6
 31 74  1  1
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  1
 34 79  1  0
 35 80  1  1
 36 81  1  0
 37 82  1  6
 38 83  1  0
 41 84  1  0
 42 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 49 89  1  0
 50 90  1  1
 51 91  1  0
 52 92  1  6
 53 93  1  0
 54 94  1  1
 55 95  1  0
M  END


  Mrv0541 02241223302D          

 55 60  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
   -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
   -0.5452   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1693    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5452    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -4.4270    0.0000 O   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
   -6.2609   -3.1895    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  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 19  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
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
 48 28  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  6  0  0  0
 45 51  1  1  0  0  0
 44 52  1  6  0  0  0
 54 32  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301699

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(O)=O)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O21/c1-10-19(37)23(41)26(44)31(49-10)51-14-7-15(36)18-16(8-14)52-28(12-3-5-13(35)6-4-12)29(22(18)40)54-33-30(25(43)21(39)17(53-33)9-48-34(46)47)55-32-27(45)24(42)20(38)11(2)50-32/h3-8,10-11,17,19-21,23-27,30-33,35-39,41-45H,9H2,1-2H3,(H,46,47)/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1

> <INCHI_KEY>
UNWFAGYVJIJZNQ-KINVIYQBSA-N

> <FORMULA>
C34H40O21

> <MOLECULAR_WEIGHT>
784.6688

> <EXACT_MASS>
784.206208342

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
74.97368228667634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-3,4-dihydroxy-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}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonate

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.8718312896666658

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.107607849721319

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.32317641355445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067042170996

> <JCHEM_POLAR_SURFACE_AREA>
330.51

> <JCHEM_REFRACTIVITY>
174.7709

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-3,4-dihydroxy-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}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301699
     RDKit          3D
Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside
 95100  0  0  0  0  0  0  0  0999 V2000
    8.9955    2.8881   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390    2.3863   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0109    3.1818   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    2.8834    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5316    1.6694    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    1.4175    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    2.3709    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    2.0588    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    3.0549    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    0.7262   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.3388   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    1.1617   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.0283   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -1.2819   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -1.5450   -0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9608   -2.5661   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331   -3.3417   -0.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0545   -4.5484   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -5.4045   -1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200   -6.0270   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -5.8569    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354   -6.8594   -0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -2.5335   -1.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4528   -2.2382   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -1.2724   -0.3701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2598   -0.4941   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258   -0.5324   -0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9220    0.6209    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    1.7932   -0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1590    2.7358   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    3.1797    0.9831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0027    4.6756    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    2.8366    1.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2673    1.8001    2.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    2.5603    0.9206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6840    3.5770    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    2.4487   -0.5324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2270    3.7817   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -1.9244   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -3.3433   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -4.0386   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106   -5.4234   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -6.1168   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -7.4969   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -5.4164   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -4.0697   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -1.5032   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -0.2570   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.1058   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    2.9271    1.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2010    4.2243    1.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575    2.0555    1.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8387    2.2590    2.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857    2.4414    0.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0248    1.5331    0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587    2.2144   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    3.0013   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047    3.8811   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9104    1.3198   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    3.7019    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    3.4071    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    3.1232    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -2.0390    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -3.6320    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -4.1794   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -5.0708   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3793   -7.8421   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -3.0997   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028   -1.4802   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461   -1.5662    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858   -0.5523    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -0.4349   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    1.5896   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    2.6898    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    4.9400    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    5.0104    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    5.2801    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    3.7134    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    1.4066    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383    1.6098    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    4.3799    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    2.0600   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167    3.7206   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -3.5819    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -5.9546    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -8.1697   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -5.9942   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -3.5407   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752   -0.6833   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    2.5019    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    4.9035    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    0.9934    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487    2.4027    3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465    3.4840    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837    1.9128   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 13 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 39 47  1  0
 47 48  1  0
 48 49  2  0
  4 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54  2  1  0
 49  6  1  0
 48 10  1  0
 27 15  1  0
 37 29  1  0
 46 40  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  6
  4 60  1  1
  7 61  1  0
  9 62  1  0
 15 63  1  1
 17 64  1  1
 18 65  1  0
 18 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 25 70  1  1
 26 71  1  0
 27 72  1  6
 29 73  1  6
 31 74  1  1
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  1
 34 79  1  0
 35 80  1  1
 36 81  1  0
 37 82  1  6
 38 83  1  0
 41 84  1  0
 42 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 49 89  1  0
 50 90  1  1
 51 91  1  0
 52 92  1  6
 53 93  1  0
 54 94  1  1
 55 95  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     -17.022   3.286   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -18.355   2.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.355   0.976   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.022   0.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -15.688   0.976   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.688   2.516   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.354   0.206   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -17.022  -1.334   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -19.689   0.206   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -19.689   3.286   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.018  -1.334   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.316  -0.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.316   0.976   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.018   1.746   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.351   0.976   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.351  -0.564   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.685   1.746   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.018   3.286   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.650   1.746   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.650  -1.334   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.353  -8.264   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.353  -6.724   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -11.687  -5.954   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   38                                                       
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   48                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   54                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   19   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34                                                            
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   28   47   43                                                  
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   45                                                            
CONECT   52   44                                                            
CONECT   53   54                                                            
CONECT   54   32   53   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0301699
HETATM    1  C1  UNL     1       8.996   2.888  -2.048  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.139   2.386  -0.891  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.011   3.182  -0.847  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.180   2.883   0.229  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.532   1.669   0.114  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.176   1.417   0.075  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.203   2.371   0.151  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.827   2.059   0.106  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.923   3.055   0.187  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.453   0.726  -0.022  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.148   0.339  -0.078  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.764   1.162  -0.013  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.235  -1.028  -0.212  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.492  -1.282  -0.268  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.775  -1.545  -0.288  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.961  -2.566  -1.309  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.033  -3.342  -0.951  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.055  -4.548  -1.872  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.126  -5.404  -1.582  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.320  -6.027  -0.383  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.514  -5.857   0.557  1.00  0.00           O  
HETATM   22  O9  UNL     1      -6.435  -6.859  -0.221  1.00  0.00           O  
HETATM   23  C14 UNL     1      -5.310  -2.534  -1.158  1.00  0.00           C  
HETATM   24  O10 UNL     1      -5.453  -2.238  -2.492  1.00  0.00           O  
HETATM   25  C15 UNL     1      -5.167  -1.272  -0.370  1.00  0.00           C  
HETATM   26  O11 UNL     1      -6.260  -0.494  -0.572  1.00  0.00           O  
HETATM   27  C16 UNL     1      -3.826  -0.532  -0.687  1.00  0.00           C  
HETATM   28  O12 UNL     1      -3.922   0.621   0.022  1.00  0.00           O  
HETATM   29  C17 UNL     1      -4.065   1.793  -0.686  1.00  0.00           C  
HETATM   30  O13 UNL     1      -3.159   2.736  -0.308  1.00  0.00           O  
HETATM   31  C18 UNL     1      -3.267   3.180   0.983  1.00  0.00           C  
HETATM   32  C19 UNL     1      -3.003   4.676   1.096  1.00  0.00           C  
HETATM   33  C20 UNL     1      -4.496   2.837   1.732  1.00  0.00           C  
HETATM   34  O14 UNL     1      -4.267   1.800   2.678  1.00  0.00           O  
HETATM   35  C21 UNL     1      -5.719   2.560   0.921  1.00  0.00           C  
HETATM   36  O15 UNL     1      -6.684   3.577   1.084  1.00  0.00           O  
HETATM   37  C22 UNL     1      -5.437   2.449  -0.532  1.00  0.00           C  
HETATM   38  O16 UNL     1      -5.227   3.782  -0.993  1.00  0.00           O  
HETATM   39  C23 UNL     1       0.798  -1.924  -0.277  1.00  0.00           C  
HETATM   40  C24 UNL     1       0.612  -3.343  -0.410  1.00  0.00           C  
HETATM   41  C25 UNL     1      -0.478  -4.039  -0.041  1.00  0.00           C  
HETATM   42  C26 UNL     1      -0.611  -5.423  -0.280  1.00  0.00           C  
HETATM   43  C27 UNL     1       0.394  -6.117  -0.908  1.00  0.00           C  
HETATM   44  O17 UNL     1       0.279  -7.497  -1.155  1.00  0.00           O  
HETATM   45  C28 UNL     1       1.516  -5.416  -1.289  1.00  0.00           C  
HETATM   46  C29 UNL     1       1.630  -4.070  -1.051  1.00  0.00           C  
HETATM   47  O18 UNL     1       2.074  -1.503  -0.221  1.00  0.00           O  
HETATM   48  C30 UNL     1       2.414  -0.257  -0.102  1.00  0.00           C  
HETATM   49  C31 UNL     1       3.750   0.106  -0.052  1.00  0.00           C  
HETATM   50  C32 UNL     1       6.931   2.927   1.545  1.00  0.00           C  
HETATM   51  O19 UNL     1       7.201   4.224   1.929  1.00  0.00           O  
HETATM   52  C33 UNL     1       8.157   2.055   1.528  1.00  0.00           C  
HETATM   53  O20 UNL     1       8.839   2.259   2.716  1.00  0.00           O  
HETATM   54  C34 UNL     1       8.986   2.441   0.341  1.00  0.00           C  
HETATM   55  O21 UNL     1      10.025   1.533   0.192  1.00  0.00           O  
HETATM   56  H1  UNL     1       9.859   2.214  -2.245  1.00  0.00           H  
HETATM   57  H2  UNL     1       8.363   3.001  -2.956  1.00  0.00           H  
HETATM   58  H3  UNL     1       9.405   3.881  -1.732  1.00  0.00           H  
HETATM   59  H4  UNL     1       7.910   1.320  -1.138  1.00  0.00           H  
HETATM   60  H5  UNL     1       5.439   3.702   0.279  1.00  0.00           H  
HETATM   61  H6  UNL     1       3.470   3.407   0.252  1.00  0.00           H  
HETATM   62  H7  UNL     1      -0.033   3.123   0.184  1.00  0.00           H  
HETATM   63  H8  UNL     1      -3.182  -2.039   0.662  1.00  0.00           H  
HETATM   64  H9  UNL     1      -3.996  -3.632   0.098  1.00  0.00           H  
HETATM   65  H10 UNL     1      -4.081  -4.179  -2.921  1.00  0.00           H  
HETATM   66  H11 UNL     1      -3.084  -5.071  -1.744  1.00  0.00           H  
HETATM   67  H12 UNL     1      -6.379  -7.842  -0.483  1.00  0.00           H  
HETATM   68  H13 UNL     1      -6.157  -3.100  -0.731  1.00  0.00           H  
HETATM   69  H14 UNL     1      -6.103  -1.480  -2.628  1.00  0.00           H  
HETATM   70  H15 UNL     1      -5.046  -1.566   0.709  1.00  0.00           H  
HETATM   71  H16 UNL     1      -6.886  -0.552   0.197  1.00  0.00           H  
HETATM   72  H17 UNL     1      -3.844  -0.435  -1.788  1.00  0.00           H  
HETATM   73  H18 UNL     1      -3.987   1.590  -1.771  1.00  0.00           H  
HETATM   74  H19 UNL     1      -2.409   2.690   1.544  1.00  0.00           H  
HETATM   75  H20 UNL     1      -2.744   4.940   2.165  1.00  0.00           H  
HETATM   76  H21 UNL     1      -2.204   5.010   0.401  1.00  0.00           H  
HETATM   77  H22 UNL     1      -3.905   5.280   0.867  1.00  0.00           H  
HETATM   78  H23 UNL     1      -4.749   3.713   2.405  1.00  0.00           H  
HETATM   79  H24 UNL     1      -5.155   1.407   2.852  1.00  0.00           H  
HETATM   80  H25 UNL     1      -6.238   1.610   1.238  1.00  0.00           H  
HETATM   81  H26 UNL     1      -6.420   4.380   0.561  1.00  0.00           H  
HETATM   82  H27 UNL     1      -6.211   2.060  -1.170  1.00  0.00           H  
HETATM   83  H28 UNL     1      -4.917   3.721  -1.934  1.00  0.00           H  
HETATM   84  H29 UNL     1      -1.288  -3.582   0.503  1.00  0.00           H  
HETATM   85  H30 UNL     1      -1.495  -5.955   0.024  1.00  0.00           H  
HETATM   86  H31 UNL     1       0.613  -8.170  -0.456  1.00  0.00           H  
HETATM   87  H32 UNL     1       2.300  -5.994  -1.786  1.00  0.00           H  
HETATM   88  H33 UNL     1       2.514  -3.541  -1.356  1.00  0.00           H  
HETATM   89  H34 UNL     1       4.475  -0.683  -0.117  1.00  0.00           H  
HETATM   90  H35 UNL     1       6.245   2.502   2.308  1.00  0.00           H  
HETATM   91  H36 UNL     1       6.641   4.903   1.423  1.00  0.00           H  
HETATM   92  H37 UNL     1       7.863   0.993   1.436  1.00  0.00           H  
HETATM   93  H38 UNL     1       8.149   2.403   3.423  1.00  0.00           H  
HETATM   94  H39 UNL     1       9.346   3.484   0.469  1.00  0.00           H  
HETATM   95  H40 UNL     1      10.784   1.913  -0.322  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   54   59
CONECT    3    4
CONECT    4    5   50   60
CONECT    5    6
CONECT    6    7    7   49
CONECT    7    8   61
CONECT    8    9   10   10
CONECT    9   62
CONECT   10   11   48
CONECT   11   12   12   13
CONECT   13   14   39   39
CONECT   14   15
CONECT   15   16   27   63
CONECT   16   17
CONECT   17   18   23   64
CONECT   18   19   65   66
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   27   70
CONECT   26   71
CONECT   27   28   72
CONECT   28   29
CONECT   29   30   37   73
CONECT   30   31
CONECT   31   32   33   74
CONECT   32   75   76   77
CONECT   33   34   35   78
CONECT   34   79
CONECT   35   36   37   80
CONECT   36   81
CONECT   37   38   82
CONECT   38   83
CONECT   39   40   47
CONECT   40   41   41   46
CONECT   41   42   84
CONECT   42   43   43   85
CONECT   43   44   45
CONECT   44   86
CONECT   45   46   46   87
CONECT   46   88
CONECT   47   48
CONECT   48   49   49
CONECT   49   89
CONECT   50   51   52   90
CONECT   51   91
CONECT   52   53   54   92
CONECT   53   93
CONECT   54   55   94
CONECT   55   95
END

HMDB0301699
     RDKit          3D
Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside
 95100  0  0  0  0  0  0  0  0999 V2000
    8.9955    2.8881   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390    2.3863   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0109    3.1818   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    2.8834    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5316    1.6694    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    1.4175    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    2.3709    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    2.0588    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    3.0549    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    0.7262   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.3388   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    1.1617   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.0283   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -1.2819   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -1.5450   -0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9608   -2.5661   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331   -3.3417   -0.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0545   -4.5484   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -5.4045   -1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200   -6.0270   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -5.8569    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354   -6.8594   -0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -2.5335   -1.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4528   -2.2382   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -1.2724   -0.3701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2598   -0.4941   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258   -0.5324   -0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9220    0.6209    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    1.7932   -0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1590    2.7358   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    3.1797    0.9831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0027    4.6756    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    2.8366    1.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2673    1.8001    2.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    2.5603    0.9206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6840    3.5770    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    2.4487   -0.5324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2270    3.7817   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -1.9244   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -3.3433   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -4.0386   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106   -5.4234   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -6.1168   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -7.4969   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -5.4164   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -4.0697   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -1.5032   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -0.2570   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.1058   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    2.9271    1.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2010    4.2243    1.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575    2.0555    1.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8387    2.2590    2.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857    2.4414    0.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0248    1.5331    0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587    2.2144   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    3.0013   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047    3.8811   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9104    1.3198   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    3.7019    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    3.4071    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    3.1232    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -2.0390    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -3.6320    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -4.1794   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -5.0708   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3793   -7.8421   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -3.0997   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028   -1.4802   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461   -1.5662    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858   -0.5523    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -0.4349   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    1.5896   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    2.6898    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    4.9400    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    5.0104    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    5.2801    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    3.7134    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    1.4066    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383    1.6098    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    4.3799    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    2.0600   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167    3.7206   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -3.5819    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -5.9546    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -8.1697   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -5.9942   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -3.5407   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752   -0.6833   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    2.5019    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    4.9035    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    0.9934    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487    2.4027    3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465    3.4840    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837    1.9128   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 13 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 39 47  1  0
 47 48  1  0
 48 49  2  0
  4 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54  2  1  0
 49  6  1  0
 48 10  1  0
 27 15  1  0
 37 29  1  0
 46 40  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  6
  4 60  1  1
  7 61  1  0
  9 62  1  0
 15 63  1  1
 17 64  1  1
 18 65  1  0
 18 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 25 70  1  1
 26 71  1  0
 27 72  1  6
 29 73  1  6
 31 74  1  1
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  1
 34 79  1  0
 35 80  1  1
 36 81  1  0
 37 82  1  6
 38 83  1  0
 41 84  1  0
 42 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 49 89  1  0
 50 90  1  1
 51 91  1  0
 52 92  1  6
 53 93  1  0
 54 94  1  1
 55 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,3R,4S,5R,6S)-3,4-Dihydroxy-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}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonic acid	Generator

Chemical Formula

C₃₄H₄₀O₂₁

Average Molecular Weight

784.6688

Monoisotopic Molecular Weight

784.206208342

IUPAC Name

[(2R,3R,4S,5R,6S)-3,4-dihydroxy-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}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonate

Traditional Name

[(2R,3R,4S,5R,6S)-3,4-dihydroxy-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}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(O)=O)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H40O21/c1-10-19(37)23(41)26(44)31(49-10)51-14-7-15(36)18-16(8-14)52-28(12-3-5-13(35)6-4-12)29(22(18)40)54-33-30(25(43)21(39)17(53-33)9-48-34(46)47)55-32-27(45)24(42)20(38)11(2)50-32/h3-8,10-11,17,19-21,23-27,30-33,35-39,41-45H,9H2,1-2H3,(H,46,47)/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1

InChI Key

UNWFAGYVJIJZNQ-KINVIYQBSA-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
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Carbonic acid monoester
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carbonic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	0.08	ALOGPS
logP	-0.87	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	330.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.77 m³·mol⁻¹	ChemAxon
Polarizability	74.97 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]+	256.444	32859911
AllCCS	[M+H-H2O]+	256.257	32859911
AllCCS	[M+Na]+	256.597	32859911
AllCCS	[M+NH4]+	256.57	32859911
AllCCS	[M-H]-	253.591	32859911
AllCCS	[M+Na-2H]-	257.627	32859911
AllCCS	[M+HCOO]-	262.142	32859911
DeepCCS	[M+H]+	246.754	30932474
DeepCCS	[M-H]-	244.929	30932474
DeepCCS	[M-2H]-	278.917	30932474
DeepCCS	[M+Na]+	252.693	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-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 10V, Positive-QTOF	splash10-00ri-0020927500-87a1db4e22ff2d0f9ad5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 20V, Positive-QTOF	splash10-000l-0160913000-caf8d98f78f0efd267ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 40V, Positive-QTOF	splash10-000l-1190711100-5cf999e8f0646d53f9a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 10V, Negative-QTOF	splash10-02ai-6102439600-79b9f73a8dbb766046d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 20V, Negative-QTOF	splash10-03xr-4330916100-66707046a5aa00580db5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 40V, Negative-QTOF	splash10-03e9-4981811000-b1fe16078439ab73e014	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 10V, Negative-QTOF	splash10-001i-0000000900-f3c8add5b4eb1494e3aa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 20V, Negative-QTOF	splash10-001i-0030000900-0acd75e8c9c7ee329331	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 40V, Negative-QTOF	splash10-0fsm-4391000300-e0a352b759ddf1913700	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 10V, Positive-QTOF	splash10-000i-0000000900-c7fe4a3ef388d0c5351c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 20V, Positive-QTOF	splash10-000i-0000000900-bd6cdf6cfe86cee2e710	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside 40V, Positive-QTOF	splash10-00kk-2090001500-e50bbbfd24f43311fd81	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

FDB000211

KNApSAcK ID

Not Available

Chemspider ID

59696165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside (HMDB0301699)

MOL for HMDB0301699 (Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside)

3D MOL for HMDB0301699 (Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside)

3D SDF for HMDB0301699 (Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside)

3D-SDF for HMDB0301699 (Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside)

PDB for HMDB0301699 (Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside)

3D PDB for HMDB0301699 (Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside)

SMILES for HMDB0301699 (Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside)

INCHI for HMDB0301699 (Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside)

Structure for HMDB0301699 (Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside)

3D Structure for HMDB0301699 (Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra