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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 05:08:56 UTC

Update Date

2021-09-22 05:08:56 UTC

HMDB ID

HMDB0301691

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-O-rhamnosyl-galactoside

Description

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one.

Structure

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

  Mrv0541 02241220392D          

 43 47  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5479   -0.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624    0.4587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1164   -2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7988   -2.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7385   -3.4073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9957   -3.7665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3134   -3.3028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3737   -2.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706   -3.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9354   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4209   -3.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5415   -2.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 21  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 28  1  0  0  0  0
 12 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  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
 27 28  1  6  0  0  0
 26 32  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 31  1  6  0  0  0
 31 39  1  0  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
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 36 41  1  1  0  0  0
 35 42  1  6  0  0  0
 34 43  1  1  0  0  0
M  END

HMDB0301691
     RDKit          3D
Quercetin 3-O-rhamnosyl-galactoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.2368    1.3028   -2.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    0.8459   -1.1351 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0847   -0.4020   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -0.6462    0.0886 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7165    0.2909    0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    0.4143    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.4186   -0.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1537    0.5989    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.1622    0.1749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9641    0.1683    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    0.8351    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    0.2963    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -1.1044    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -1.6384   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895   -2.9425    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -3.7958    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -5.1448    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -3.2922    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -4.1639    2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -1.9565    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    1.0761   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    2.3594   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    3.1359   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121    4.4810   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    5.2179   -1.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    5.1107   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    4.3612   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    4.9675    0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    2.9979    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    2.2300    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    2.7976    0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.6212    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6510   -2.0963   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -1.9384   -0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4187   -2.4211    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -0.6742   -1.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2523   -0.9382   -1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -1.0837    1.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6962   -2.4719    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239   -0.6087    0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2912   -1.5218   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    0.7762   -0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7534    1.7112    0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    0.4741   -3.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    1.7989   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    2.0909   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    1.5768   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -1.6114   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -0.2530    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.4384    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.3833   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.2249   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2914   -0.9698   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507   -3.3226   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5309   -5.4522    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -3.7892    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -1.6522    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    2.6233   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1977    4.7959   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    6.1848   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    5.9639    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -2.1594    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -3.0561   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -2.6958   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -3.3926    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.3193   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -1.8512   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -0.5967    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.6498    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4864    1.5414    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 18 20  2  0
 12 21  1  0
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 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
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 36 37  1  0
  4 38  1  0
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 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  2  1  0
 36  7  1  0
 30 11  1  0
 20 13  1  0
 29 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  4 48  1  6
  6 49  1  0
  6 50  1  0
  7 51  1  6
  9 52  1  6
 14 53  1  0
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 17 55  1  0
 19 56  1  0
 20 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 32 62  1  1
 33 63  1  0
 34 64  1  6
 35 65  1  0
 36 66  1  6
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  1
 41 71  1  0
 42 72  1  6
 43 73  1  0
M  END

  Mrv0541 02241220392D          

 43 47  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2624   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5479    0.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624    0.4587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1164   -2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7988   -2.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7385   -3.4073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9957   -3.7665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3134   -3.3028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3737   -2.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706   -3.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9354   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4209   -3.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5415   -2.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 21  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 28  1  0  0  0  0
 12 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  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
 27 28  1  6  0  0  0
 26 32  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 31  1  6  0  0  0
 31 39  1  0  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
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 36 41  1  1  0  0  0
 35 42  1  6  0  0  0
 34 43  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301691

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m1/s1

> <INCHI_KEY>
IKGXIBQEEMLURG-YBHOGIGTSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.31059470087653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.8687609749999999

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451079721446554

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961193921057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.14509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301691
     RDKit          3D
Quercetin 3-O-rhamnosyl-galactoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.2368    1.3028   -2.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    0.8459   -1.1351 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0847   -0.4020   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -0.6462    0.0886 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7165    0.2909    0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    0.4143    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.4186   -0.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1537    0.5989    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.1622    0.1749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9641    0.1683    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    0.8351    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    0.2963    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -1.1044    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -1.6384   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895   -2.9425    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -3.7958    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -5.1448    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -3.2922    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -4.1639    2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -1.9565    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    1.0761   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    2.3594   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    3.1359   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121    4.4810   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    5.2179   -1.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    5.1107   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    4.3612   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    4.9675    0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    2.9979    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    2.2300    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    2.7976    0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.6212    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6510   -2.0963   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -1.9384   -0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4187   -2.4211    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -0.6742   -1.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2523   -0.9382   -1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -1.0837    1.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6962   -2.4719    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239   -0.6087    0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2912   -1.5218   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    0.7762   -0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7534    1.7112    0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    0.4741   -3.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    1.7989   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    2.0909   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    1.5768   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -1.6114   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -0.2530    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.4384    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.3833   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.2249   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2914   -0.9698   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507   -3.3226   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5309   -5.4522    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -3.7892    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -1.6522    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    2.6233   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1977    4.7959   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    6.1848   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    5.9639    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -2.1594    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -3.0561   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -2.6958   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -3.3926    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.3193   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -1.8512   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -0.5967    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.6498    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7419   -0.6121    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307   -2.4240   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    0.9412   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.5414    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  4 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  2  1  0
 36  7  1  0
 30 11  1  0
 20 13  1  0
 29 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  4 48  1  6
  6 49  1  0
  6 50  1  0
  7 51  1  6
  9 52  1  6
 14 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 32 62  1  1
 33 63  1  0
 34 64  1  6
 35 65  1  0
 36 66  1  6
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  1
 41 71  1  0
 42 72  1  6
 43 73  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     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.956  -2.224   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.956   0.856   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.956  -3.764   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -13.284  -3.959   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -14.558  -4.824   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.445  -6.360   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.059  -7.031   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.785  -6.165   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.898  -4.629   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.398  -6.836   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.946  -8.567   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -15.719  -7.226   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -15.944  -4.154   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21    2                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   32                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   39                                                       
CONECT   32   26                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   31   38                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0301691
HETATM    1  C1  UNL     1       6.237   1.303  -2.450  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.730   0.846  -1.135  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.085  -0.402  -1.160  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.495  -0.646   0.089  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.717   0.291   0.560  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.472   0.414   0.872  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.362   0.419  -0.123  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.154   0.599   0.622  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.904  -0.162   0.175  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.964   0.168   1.118  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.080   0.835   0.710  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.285   0.296   0.416  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.596  -1.104   0.517  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.709  -1.638  -0.125  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.089  -2.942   0.003  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.349  -3.796   0.805  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.710  -5.145   0.959  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.246  -3.292   1.449  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.513  -4.164   2.249  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.880  -1.957   1.301  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.305   1.076  -0.004  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.204   2.359  -0.145  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.284   3.136  -0.583  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.212   4.481  -0.741  1.00  0.00           C  
HETATM   25  O8  UNL     1      -7.322   5.218  -1.184  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.023   5.111  -0.458  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.934   4.361  -0.020  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.723   4.968   0.272  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.021   2.998   0.135  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.954   2.230   0.566  1.00  0.00           C  
HETATM   31  O10 UNL     1      -1.872   2.798   0.824  1.00  0.00           O  
HETATM   32  C22 UNL     1      -0.742  -1.621   0.108  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.651  -2.096  -0.881  1.00  0.00           O  
HETATM   34  C23 UNL     1       0.656  -1.938  -0.439  1.00  0.00           C  
HETATM   35  O12 UNL     1       1.419  -2.421   0.583  1.00  0.00           O  
HETATM   36  C24 UNL     1       1.190  -0.674  -1.084  1.00  0.00           C  
HETATM   37  O13 UNL     1       2.252  -0.938  -1.871  1.00  0.00           O  
HETATM   38  C25 UNL     1       5.618  -1.084   1.026  1.00  0.00           C  
HETATM   39  O14 UNL     1       5.696  -2.472   1.150  1.00  0.00           O  
HETATM   40  C26 UNL     1       6.924  -0.609   0.479  1.00  0.00           C  
HETATM   41  O15 UNL     1       7.291  -1.522  -0.538  1.00  0.00           O  
HETATM   42  C27 UNL     1       6.879   0.776  -0.139  1.00  0.00           C  
HETATM   43  O16 UNL     1       6.753   1.711   0.865  1.00  0.00           O  
HETATM   44  H1  UNL     1       6.447   0.474  -3.177  1.00  0.00           H  
HETATM   45  H2  UNL     1       7.231   1.799  -2.298  1.00  0.00           H  
HETATM   46  H3  UNL     1       5.597   2.091  -2.914  1.00  0.00           H  
HETATM   47  H4  UNL     1       5.004   1.577  -0.741  1.00  0.00           H  
HETATM   48  H5  UNL     1       3.923  -1.611  -0.065  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.150  -0.253   1.771  1.00  0.00           H  
HETATM   50  H7  UNL     1       2.373   1.438   1.434  1.00  0.00           H  
HETATM   51  H8  UNL     1       1.409   1.383  -0.719  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.287   0.225  -0.808  1.00  0.00           H  
HETATM   53  H10 UNL     1      -6.291  -0.970  -0.757  1.00  0.00           H  
HETATM   54  H11 UNL     1      -6.951  -3.323  -0.504  1.00  0.00           H  
HETATM   55  H12 UNL     1      -6.531  -5.452   0.460  1.00  0.00           H  
HETATM   56  H13 UNL     1      -2.704  -3.789   2.721  1.00  0.00           H  
HETATM   57  H14 UNL     1      -3.020  -1.652   1.860  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.207   2.623  -0.800  1.00  0.00           H  
HETATM   59  H16 UNL     1      -8.198   4.796  -1.399  1.00  0.00           H  
HETATM   60  H17 UNL     1      -4.912   6.185  -0.568  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.651   5.964   0.160  1.00  0.00           H  
HETATM   62  H19 UNL     1      -0.887  -2.159   1.040  1.00  0.00           H  
HETATM   63  H20 UNL     1      -1.411  -3.056  -0.997  1.00  0.00           H  
HETATM   64  H21 UNL     1       0.544  -2.696  -1.222  1.00  0.00           H  
HETATM   65  H22 UNL     1       1.539  -3.393   0.478  1.00  0.00           H  
HETATM   66  H23 UNL     1       0.369  -0.319  -1.820  1.00  0.00           H  
HETATM   67  H24 UNL     1       2.385  -1.851  -2.182  1.00  0.00           H  
HETATM   68  H25 UNL     1       5.498  -0.597   2.025  1.00  0.00           H  
HETATM   69  H26 UNL     1       6.245  -2.650   1.956  1.00  0.00           H  
HETATM   70  H27 UNL     1       7.742  -0.612   1.216  1.00  0.00           H  
HETATM   71  H28 UNL     1       6.931  -2.424  -0.322  1.00  0.00           H  
HETATM   72  H29 UNL     1       7.822   0.941  -0.680  1.00  0.00           H  
HETATM   73  H30 UNL     1       7.486   1.541   1.510  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   42   47
CONECT    3    4
CONECT    4    5   38   48
CONECT    5    6
CONECT    6    7   49   50
CONECT    7    8   36   51
CONECT    8    9
CONECT    9   10   32   52
CONECT   10   11
CONECT   11   12   12   30
CONECT   12   13   21
CONECT   13   14   14   20
CONECT   14   15   53
CONECT   15   16   16   54
CONECT   16   17   18
CONECT   17   55
CONECT   18   19   20   20
CONECT   19   56
CONECT   20   57
CONECT   21   22
CONECT   22   23   23   29
CONECT   23   24   58
CONECT   24   25   26   26
CONECT   25   59
CONECT   26   27   60
CONECT   27   28   29   29
CONECT   28   61
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   36   64
CONECT   35   65
CONECT   36   37   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   42   70
CONECT   41   71
CONECT   42   43   72
CONECT   43   73
END

HMDB0301691
     RDKit          3D
Quercetin 3-O-rhamnosyl-galactoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.2368    1.3028   -2.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    0.8459   -1.1351 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0847   -0.4020   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -0.6462    0.0886 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7165    0.2909    0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    0.4143    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.4186   -0.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1537    0.5989    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.1622    0.1749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9641    0.1683    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    0.8351    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    0.2963    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -1.1044    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -1.6384   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895   -2.9425    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -3.7958    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -5.1448    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -3.2922    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -4.1639    2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -1.9565    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    1.0761   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    2.3594   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    3.1359   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121    4.4810   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    5.2179   -1.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    5.1107   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    4.3612   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    4.9675    0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    2.9979    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    2.2300    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    2.7976    0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.6212    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6510   -2.0963   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -1.9384   -0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4187   -2.4211    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -0.6742   -1.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2523   -0.9382   -1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -1.0837    1.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6962   -2.4719    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239   -0.6087    0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2912   -1.5218   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    0.7762   -0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7534    1.7112    0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    0.4741   -3.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    1.7989   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    2.0909   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    1.5768   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -1.6114   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -0.2530    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.4384    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.3833   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.2249   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2914   -0.9698   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507   -3.3226   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5309   -5.4522    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -3.7892    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -1.6522    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    2.6233   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1977    4.7959   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    6.1848   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    5.9639    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -2.1594    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -3.0561   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -2.6958   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -3.3926    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.3193   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -1.8512   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -0.5967    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.6498    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7419   -0.6121    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307   -2.4240   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    0.9412   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.5414    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  4 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  2  1  0
 36  7  1  0
 30 11  1  0
 20 13  1  0
 29 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  4 48  1  6
  6 49  1  0
  6 50  1  0
  7 51  1  6
  9 52  1  6
 14 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 32 62  1  1
 33 63  1  0
 34 64  1  6
 35 65  1  0
 36 66  1  6
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  1
 41 71  1  0
 42 72  1  6
 43 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quercetin 3-O-a-D-rhamnosyl-O-b-L-galactoside	Generator
Quercetin 3-O-α-D-rhamnosyl-O-β-L-galactoside	Generator

Chemical Formula

C₂₇H₃₀O₁₆

Average Molecular Weight

610.5175

Monoisotopic Molecular Weight

610.153384912

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m1/s1

InChI Key

IKGXIBQEEMLURG-YBHOGIGTSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301691)

Food

Tea

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

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.15	ALOGPS
logP	-0.87	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.15 m³·mol⁻¹	ChemAxon
Polarizability	57.31 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]+	231.847	32859911
AllCCS	[M+H-H2O]+	230.622	32859911
AllCCS	[M+Na]+	233.255	32859911
AllCCS	[M+NH4]+	232.946	32859911
AllCCS	[M-H]-	227.643	32859911
AllCCS	[M+Na-2H]-	229.809	32859911
AllCCS	[M+HCOO]-	232.327	32859911
DeepCCS	[M+H]+	230.408	30932474
DeepCCS	[M-H]-	228.513	30932474
DeepCCS	[M-2H]-	262.435	30932474
DeepCCS	[M+Na]+	236.58	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 - Quercetin 3-O-rhamnosyl-galactoside 10V, Positive-QTOF	splash10-0udi-0139143000-0b231bbaf0f8cd578ce9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 20V, Positive-QTOF	splash10-0udi-0249200000-5766b78c90749219634c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 40V, Positive-QTOF	splash10-0udr-1955000000-49ac7b74c557179bbcae	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 10V, Negative-QTOF	splash10-0pb9-5539337000-13a750c25d00b7185c08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 20V, Negative-QTOF	splash10-0udi-3539010000-707593795636ef3841c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 40V, Negative-QTOF	splash10-0udi-3966000000-61676ecb8f5b5e514760	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 10V, Negative-QTOF	splash10-0a4i-0000009000-46fcfcc5d755a35fcf8f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 20V, Negative-QTOF	splash10-0pb9-0005009000-a5c1c8ec4d0bab88976a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 40V, Negative-QTOF	splash10-0udi-0019001000-b9d00ee4f120c75adebc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 10V, Positive-QTOF	splash10-0udi-0009002000-7a6fa616aa3e23b89d44	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 20V, Positive-QTOF	splash10-0ik9-0009009000-0f587058245221a67239	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-galactoside 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	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

FDB000168

KNApSAcK ID

Not Available

Chemspider ID

59696439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154831470

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 Quercetin 3-O-rhamnosyl-galactoside (HMDB0301691)

MOL for HMDB0301691 (Quercetin 3-O-rhamnosyl-galactoside)

3D MOL for HMDB0301691 (Quercetin 3-O-rhamnosyl-galactoside)

3D SDF for HMDB0301691 (Quercetin 3-O-rhamnosyl-galactoside)

3D-SDF for HMDB0301691 (Quercetin 3-O-rhamnosyl-galactoside)

PDB for HMDB0301691 (Quercetin 3-O-rhamnosyl-galactoside)

3D PDB for HMDB0301691 (Quercetin 3-O-rhamnosyl-galactoside)

SMILES for HMDB0301691 (Quercetin 3-O-rhamnosyl-galactoside)

INCHI for HMDB0301691 (Quercetin 3-O-rhamnosyl-galactoside)

Structure for HMDB0301691 (Quercetin 3-O-rhamnosyl-galactoside)

3D Structure for HMDB0301691 (Quercetin 3-O-rhamnosyl-galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra