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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:13:33 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037957

Secondary Accession Numbers

HMDB37957

Metabolite Identification

Common Name

Quercetin 3-rutinoside 7-galactoside

Description

Quercetin 3-rutinoside 7-galactoside 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. Quercetin 3-rutinoside 7-galactoside has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and tartary buckwheats (Fagopyrum tataricum). This could make quercetin 3-rutinoside 7-galactoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-rutinoside 7-galactoside.

Structure

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

  Mrv0541 05061310072D          

 54 59  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 10  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  2  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34  7  1  0  0  0  0
 35 12  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  2  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48  8  1  0  0  0  0
 48 31  1  0  0  0  0
 49  9  1  0  0  0  0
 49 31  1  0  0  0  0
 50 11  1  0  0  0  0
 50 32  1  0  0  0  0
 51 15  1  0  0  0  0
 51 29  1  0  0  0  0
 52 16  1  0  0  0  0
 52 32  1  0  0  0  0
 53 17  1  0  0  0  0
 53 33  1  0  0  0  0
 54 30  1  0  0  0  0
 54 33  1  0  0  0  0
M  END

HMDB0037957
     RDKit          3D
Quercetin 3-rutinoside 7-galactoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -6.5121   -4.4741   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043   -3.3992   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -2.2558   -2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -1.4445   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736   -0.3699   -1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -0.3388    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    0.8888   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.9908    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    1.9652    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    1.9162    1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.5582    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    2.3899    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    3.8382    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    4.5344    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    5.9265    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    6.6408    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    8.0100    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    5.9734    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    6.6824    0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    4.6171    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    1.8915    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.6184    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    0.1453    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -1.2051    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -1.5872    0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -2.8629   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -2.9129   -1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2805   -3.0115   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153   -2.8537   -2.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -2.9566   -2.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8193   -1.9097   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1261   -0.7554   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900   -2.2896    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319   -1.0744    1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452   -3.0989    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828   -4.4475    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -2.1004    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -1.6595    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -2.6106    0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -0.3239    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    0.1795    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -0.6039    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    3.2998    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    4.0057   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    3.3134   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    3.2807   -1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    2.1521   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    2.2724    1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9041   -0.9395   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3514   -0.9781    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8147   -1.7090   -1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1494   -1.5976   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4828   -3.1855   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8879   -3.8264   -0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0891   -1.2662    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.8682   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    1.5824   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    4.0013    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    6.4560    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    8.5766    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    6.2472   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    4.1165    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    0.8728    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -3.6071    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -4.0090   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -3.6716   -3.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051   -1.8415   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966   -3.6997   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174   -1.7897   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    0.0444   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278   -2.7568    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306   -1.1805    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877   -2.8358    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866   -5.0089    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -3.1956    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.5407    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    3.9218    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    3.2999   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    4.2941   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    4.2115   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    2.0507   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    2.0156    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9119    0.1246   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832   -0.2811    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794   -1.3533   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3452   -0.6274   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1157   -3.6302   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534   -3.2875   -0.1065 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
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  9 10  1  0
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 24 37  2  0
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  9 43  1  0
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 17 66  1  0
 19 67  1  0
 20 68  1  0
 23 69  1  0
 26 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
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 35 79  1  0
 36 80  1  0
 37 81  1  0
 39 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
M  END

  Mrv0541 05061310072D          

 54 59  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
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 35 12  1  0  0  0  0
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 37 14  1  0  0  0  0
 38 19  1  0  0  0  0
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 41 22  2  0  0  0  0
 42 23  1  0  0  0  0
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 47 28  1  0  0  0  0
 48  8  1  0  0  0  0
 48 31  1  0  0  0  0
 49  9  1  0  0  0  0
 49 31  1  0  0  0  0
 50 11  1  0  0  0  0
 50 32  1  0  0  0  0
 51 15  1  0  0  0  0
 51 29  1  0  0  0  0
 52 16  1  0  0  0  0
 52 32  1  0  0  0  0
 53 17  1  0  0  0  0
 53 33  1  0  0  0  0
 54 30  1  0  0  0  0
 54 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037957

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3

> <INCHI_KEY>
SPUFXPFDJYNCFD-UHFFFAOYSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
73.0078385615271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-3.1368290683333324

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.74672402507638

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10707718874393

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

> <JCHEM_POLAR_SURFACE_AREA>
344.67000000000013

> <JCHEM_REFRACTIVITY>
172.28950000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037957
     RDKit          3D
Quercetin 3-rutinoside 7-galactoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -6.5121   -4.4741   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043   -3.3992   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -2.2558   -2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -1.4445   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736   -0.3699   -1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -0.3388    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    0.8888   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.9908    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    1.9652    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    1.9162    1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.5582    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    2.3899    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    3.8382    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    4.5344    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    5.9265    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    6.6408    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    8.0100    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    5.9734    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    6.6824    0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    4.6171    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    1.8915    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.6184    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    0.1453    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -1.2051    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -1.5872    0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -2.8629   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -2.9129   -1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2805   -3.0115   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153   -2.8537   -2.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -2.9566   -2.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8193   -1.9097   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1261   -0.7554   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900   -2.2896    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319   -1.0744    1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452   -3.0989    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828   -4.4475    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -2.1004    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -1.6595    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8835   -0.3239    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    0.1795    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -0.6039    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    3.2998    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    4.0057   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    3.3134   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    3.2807   -1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    2.1521   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    2.2724    1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9041   -0.9395   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3514   -0.9781    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8147   -1.7090   -1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1494   -1.5976   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4828   -3.1855   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8879   -3.8264   -0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1528   -0.1840    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -1.2662    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.8682   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    1.5824   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    4.0013    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    6.4560    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    8.5766    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    6.2472   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    4.1165    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    0.8728    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -3.6071    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -4.0090   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -3.6716   -3.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051   -1.8415   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966   -3.6997   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174   -1.7897   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    0.0444   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278   -2.7568    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306   -1.1805    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877   -2.8358    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866   -5.0089    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -3.1956    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.5407    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    3.9218    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    3.2999   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    4.2941   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    4.2115   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    2.0507   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    2.0156    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9119    0.1246   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832   -0.2811    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794   -1.3533   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3452   -0.6274   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1157   -3.6302   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534   -3.2875   -0.1065 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 24 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
  9 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  4 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  2  1  0
 47  7  1  0
 41 11  1  0
 20 13  1  0
 40 22  1  0
 35 26  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  9 63  1  0
 14 64  1  0
 15 65  1  0
 17 66  1  0
 19 67  1  0
 20 68  1  0
 23 69  1  0
 26 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 39 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3   10                                                       
CONECT    3    2   12                                                       
CONECT    4   10   13                                                       
CONECT    5   11   14                                                       
CONECT    6   11   15                                                       
CONECT    7   16   34                                                       
CONECT    8   17   48                                                       
CONECT    9    1   19   49                                                  
CONECT   10    2    4   29                                                  
CONECT   11    5    6   50                                                  
CONECT   12    3   13   35                                                  
CONECT   13    4   12   36                                                  
CONECT   14    5   18   37                                                  
CONECT   15    6   18   51                                                  
CONECT   16    7   20   52                                                  
CONECT   17    8   21   53                                                  
CONECT   18   14   15   22                                                  
CONECT   19    9   23   38                                                  
CONECT   20   16   24   39                                                  
CONECT   21   17   25   40                                                  
CONECT   22   18   30   41                                                  
CONECT   23   19   26   42                                                  
CONECT   24   20   27   43                                                  
CONECT   25   21   28   44                                                  
CONECT   26   23   31   45                                                  
CONECT   27   24   32   46                                                  
CONECT   28   25   33   47                                                  
CONECT   29   10   30   51                                                  
CONECT   30   22   29   54                                                  
CONECT   31   26   48   49                                                  
CONECT   32   27   50   52                                                  
CONECT   33   28   53   54                                                  
CONECT   34    7                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48    8   31                                                       
CONECT   49    9   31                                                       
CONECT   50   11   32                                                       
CONECT   51   15   29                                                       
CONECT   52   16   32                                                       
CONECT   53   17   33                                                       
CONECT   54   30   33                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0037957
HETATM    1  C1  UNL     1      -6.512  -4.474  -1.097  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.004  -3.399  -2.033  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.255  -2.256  -2.011  1.00  0.00           O  
HETATM    4  C3  UNL     1      -6.461  -1.444  -0.907  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.574  -0.370  -1.004  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.660  -0.339   0.023  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.769   0.889  -0.177  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.822   0.991   0.810  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.893   1.965   0.483  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.923   1.916   1.550  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.380   1.558   1.299  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.449   2.390   1.136  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.343   3.838   1.239  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.307   4.534   1.780  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.266   5.927   1.796  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.297   6.641   1.254  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.305   8.010   1.245  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.375   5.973   0.693  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.435   6.682   0.137  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.373   4.617   0.698  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.655   1.892   0.876  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.908   0.618   0.763  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.168   0.145   0.495  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.479  -1.205   0.368  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.772  -1.587   0.100  1.00  0.00           O  
HETATM   26  C18 UNL     1       6.301  -2.863  -0.064  1.00  0.00           C  
HETATM   27  O9  UNL     1       6.909  -2.913  -1.299  1.00  0.00           O  
HETATM   28  C19 UNL     1       8.280  -3.012  -1.289  1.00  0.00           C  
HETATM   29  C20 UNL     1       8.815  -2.854  -2.699  1.00  0.00           C  
HETATM   30  O10 UNL     1      10.221  -2.957  -2.631  1.00  0.00           O  
HETATM   31  C21 UNL     1       8.819  -1.910  -0.401  1.00  0.00           C  
HETATM   32  O11 UNL     1       8.126  -0.755  -0.721  1.00  0.00           O  
HETATM   33  C22 UNL     1       8.490  -2.290   1.021  1.00  0.00           C  
HETATM   34  O12 UNL     1       8.232  -1.074   1.698  1.00  0.00           O  
HETATM   35  C23 UNL     1       7.245  -3.099   1.099  1.00  0.00           C  
HETATM   36  O13 UNL     1       7.583  -4.448   1.102  1.00  0.00           O  
HETATM   37  C24 UNL     1       3.474  -2.100   0.520  1.00  0.00           C  
HETATM   38  C25 UNL     1       2.169  -1.660   0.795  1.00  0.00           C  
HETATM   39  O14 UNL     1       1.211  -2.611   0.935  1.00  0.00           O  
HETATM   40  C26 UNL     1       1.883  -0.324   0.916  1.00  0.00           C  
HETATM   41  C27 UNL     1       0.623   0.179   1.185  1.00  0.00           C  
HETATM   42  O15 UNL     1      -0.331  -0.604   1.333  1.00  0.00           O  
HETATM   43  C28 UNL     1      -2.409   3.300   0.169  1.00  0.00           C  
HETATM   44  O16 UNL     1      -1.547   4.006  -0.715  1.00  0.00           O  
HETATM   45  C29 UNL     1      -3.798   3.313  -0.438  1.00  0.00           C  
HETATM   46  O17 UNL     1      -3.622   3.281  -1.837  1.00  0.00           O  
HETATM   47  C30 UNL     1      -4.634   2.152  -0.054  1.00  0.00           C  
HETATM   48  O18 UNL     1      -4.928   2.272   1.324  1.00  0.00           O  
HETATM   49  C31 UNL     1      -7.904  -0.940  -0.858  1.00  0.00           C  
HETATM   50  O19 UNL     1      -8.351  -0.978   0.452  1.00  0.00           O  
HETATM   51  C32 UNL     1      -8.815  -1.709  -1.756  1.00  0.00           C  
HETATM   52  O20 UNL     1     -10.149  -1.598  -1.348  1.00  0.00           O  
HETATM   53  C33 UNL     1      -8.483  -3.186  -1.789  1.00  0.00           C  
HETATM   54  O21 UNL     1      -8.888  -3.826  -0.607  1.00  0.00           O  
HETATM   55  H1  UNL     1      -6.963  -5.474  -1.365  1.00  0.00           H  
HETATM   56  H2  UNL     1      -5.434  -4.623  -1.132  1.00  0.00           H  
HETATM   57  H3  UNL     1      -6.820  -4.299  -0.045  1.00  0.00           H  
HETATM   58  H4  UNL     1      -6.917  -3.831  -3.069  1.00  0.00           H  
HETATM   59  H5  UNL     1      -6.173  -1.998   0.010  1.00  0.00           H  
HETATM   60  H6  UNL     1      -5.153  -0.184   1.024  1.00  0.00           H  
HETATM   61  H7  UNL     1      -4.089  -1.266   0.084  1.00  0.00           H  
HETATM   62  H8  UNL     1      -3.267   0.868  -1.160  1.00  0.00           H  
HETATM   63  H9  UNL     1      -1.377   1.582  -0.452  1.00  0.00           H  
HETATM   64  H10 UNL     1      -0.510   4.001   2.242  1.00  0.00           H  
HETATM   65  H11 UNL     1      -0.575   6.456   2.233  1.00  0.00           H  
HETATM   66  H12 UNL     1       2.026   8.577   0.866  1.00  0.00           H  
HETATM   67  H13 UNL     1       4.233   6.247  -0.280  1.00  0.00           H  
HETATM   68  H14 UNL     1       3.221   4.116   0.256  1.00  0.00           H  
HETATM   69  H15 UNL     1       4.960   0.873   0.375  1.00  0.00           H  
HETATM   70  H16 UNL     1       5.474  -3.607   0.015  1.00  0.00           H  
HETATM   71  H17 UNL     1       8.641  -4.009  -0.909  1.00  0.00           H  
HETATM   72  H18 UNL     1       8.475  -3.672  -3.339  1.00  0.00           H  
HETATM   73  H19 UNL     1       8.605  -1.841  -3.071  1.00  0.00           H  
HETATM   74  H20 UNL     1      10.497  -3.700  -2.057  1.00  0.00           H  
HETATM   75  H21 UNL     1       9.917  -1.790  -0.493  1.00  0.00           H  
HETATM   76  H22 UNL     1       8.676   0.044  -0.497  1.00  0.00           H  
HETATM   77  H23 UNL     1       9.328  -2.757   1.547  1.00  0.00           H  
HETATM   78  H24 UNL     1       8.331  -1.181   2.659  1.00  0.00           H  
HETATM   79  H25 UNL     1       6.688  -2.836   2.023  1.00  0.00           H  
HETATM   80  H26 UNL     1       6.787  -5.009   0.921  1.00  0.00           H  
HETATM   81  H27 UNL     1       3.634  -3.196   0.435  1.00  0.00           H  
HETATM   82  H28 UNL     1       0.279  -2.541   1.119  1.00  0.00           H  
HETATM   83  H29 UNL     1      -2.485   3.922   1.075  1.00  0.00           H  
HETATM   84  H30 UNL     1      -1.174   3.300  -1.310  1.00  0.00           H  
HETATM   85  H31 UNL     1      -4.300   4.294  -0.228  1.00  0.00           H  
HETATM   86  H32 UNL     1      -3.309   4.212  -2.085  1.00  0.00           H  
HETATM   87  H33 UNL     1      -5.570   2.051  -0.593  1.00  0.00           H  
HETATM   88  H34 UNL     1      -4.131   2.016   1.878  1.00  0.00           H  
HETATM   89  H35 UNL     1      -7.912   0.125  -1.200  1.00  0.00           H  
HETATM   90  H36 UNL     1      -8.983  -0.281   0.696  1.00  0.00           H  
HETATM   91  H37 UNL     1      -8.779  -1.353  -2.820  1.00  0.00           H  
HETATM   92  H38 UNL     1     -10.345  -0.627  -1.274  1.00  0.00           H  
HETATM   93  H39 UNL     1      -9.116  -3.630  -2.607  1.00  0.00           H  
HETATM   94  H40 UNL     1      -9.553  -3.288  -0.107  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   53   58
CONECT    3    4
CONECT    4    5   49   59
CONECT    5    6
CONECT    6    7   60   61
CONECT    7    8   47   62
CONECT    8    9
CONECT    9   10   43   63
CONECT   10   11
CONECT   11   12   12   41
CONECT   12   13   21
CONECT   13   14   14   20
CONECT   14   15   64
CONECT   15   16   16   65
CONECT   16   17   18
CONECT   17   66
CONECT   18   19   20   20
CONECT   19   67
CONECT   20   68
CONECT   21   22
CONECT   22   23   23   40
CONECT   23   24   69
CONECT   24   25   37   37
CONECT   25   26
CONECT   26   27   35   70
CONECT   27   28
CONECT   28   29   31   71
CONECT   29   30   72   73
CONECT   30   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   35   77
CONECT   34   78
CONECT   35   36   79
CONECT   36   80
CONECT   37   38   81
CONECT   38   39   40   40
CONECT   39   82
CONECT   40   41
CONECT   41   42   42
CONECT   43   44   45   83
CONECT   44   84
CONECT   45   46   47   85
CONECT   46   86
CONECT   47   48   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   53   91
CONECT   52   92
CONECT   53   54   93
CONECT   54   94
END

HMDB0037957
     RDKit          3D
Quercetin 3-rutinoside 7-galactoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -6.5121   -4.4741   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043   -3.3992   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -2.2558   -2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -1.4445   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736   -0.3699   -1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -0.3388    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    0.8888   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.9908    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    1.9652    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    1.9162    1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.5582    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    2.3899    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    3.8382    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    4.5344    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    5.9265    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    6.6408    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    8.0100    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    5.9734    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    6.6824    0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    4.6171    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    1.8915    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.6184    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    0.1453    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -1.2051    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -1.5872    0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -2.8629   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -2.9129   -1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2805   -3.0115   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153   -2.8537   -2.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -2.9566   -2.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8193   -1.9097   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1261   -0.7554   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900   -2.2896    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319   -1.0744    1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452   -3.0989    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828   -4.4475    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -2.1004    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -1.6595    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -2.6106    0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -0.3239    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    0.1795    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -0.6039    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    3.2998    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    4.0057   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    3.3134   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    3.2807   -1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    2.1521   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    2.2724    1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9041   -0.9395   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3514   -0.9781    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8147   -1.7090   -1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1494   -1.5976   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4828   -3.1855   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8879   -3.8264   -0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628   -5.4740   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -4.6232   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -4.2995   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9168   -3.8315   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -1.9976    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528   -0.1840    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -1.2662    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.8682   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    1.5824   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    4.0013    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    6.4560    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    8.5766    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    6.2472   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    4.1165    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    0.8728    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -3.6071    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -4.0090   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -3.6716   -3.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051   -1.8415   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966   -3.6997   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174   -1.7897   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    0.0444   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278   -2.7568    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306   -1.1805    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877   -2.8358    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866   -5.0089    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -3.1956    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.5407    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    3.9218    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    3.2999   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    4.2941   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    4.2115   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    2.0507   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    2.0156    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9119    0.1246   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832   -0.2811    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794   -1.3533   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3452   -0.6274   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1157   -3.6302   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534   -3.2875   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  1  0
 13 14  2  0
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 15 16  2  0
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 18 19  1  0
 18 20  2  0
 12 21  1  0
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 23 24  1  0
 24 25  1  0
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 33 35  1  0
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 24 37  2  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Quercetin 3-rutinoside-7-galactoside	HMDB

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.6581

Monoisotopic Molecular Weight

772.206208342

IUPAC Name

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

CAS Registry Number

50867-29-3

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037957)
Cytoplasm (HMDB: HMDB0037957)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037957)

Source

Exogenous

Exogenous (HMDB: HMDB0037957)

Food

Food (HMDB: HMDB0037957)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Tartary buckwheat (FooDB: FOOD00080)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0037957)
Poaceae (HMDB: HMDB0037957)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037957)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.44 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-3.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.29 m³·mol⁻¹	ChemAxon
Polarizability	73.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	268.381	31661259
DarkChem	[M-H]-	255.299	31661259
DeepCCS	[M+H]+	259.032	30932474
DeepCCS	[M-H]-	257.163	30932474
DeepCCS	[M-2H]-	290.463	30932474
DeepCCS	[M+Na]+	264.772	30932474
AllCCS	[M+H]+	253.5	32859911
AllCCS	[M+H-H2O]+	253.3	32859911
AllCCS	[M+NH4]+	253.6	32859911
AllCCS	[M+Na]+	253.7	32859911
AllCCS	[M-H]-	252.9	32859911
AllCCS	[M+Na-2H]-	256.9	32859911
AllCCS	[M+HCOO]-	261.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-rutinoside 7-galactoside	CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5866.2	Standard polar	33892256
Quercetin 3-rutinoside 7-galactoside	CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6171.9	Standard non polar	33892256
Quercetin 3-rutinoside 7-galactoside	CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6975.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-rutinoside 7-galactoside GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 6V, Negative-QTOF	splash10-00di-0003000900-f76385f72f35daad4666	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 6V, Positive-QTOF	splash10-0udi-0009000100-5abc4d973e1866f2671c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 6V, Positive-QTOF	splash10-0udi-0009000100-d1e0e9a278b425c207e5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 10V, Positive-QTOF	splash10-0cdm-0313954800-94451e21f8660d956e8e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 20V, Positive-QTOF	splash10-0udi-0319822000-af1660be61fdc6504c72	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 40V, Positive-QTOF	splash10-0udi-1629311100-6be123099b749c0d07eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 10V, Positive-QTOF	splash10-0cdm-0313954800-94451e21f8660d956e8e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 20V, Positive-QTOF	splash10-0udi-0319822000-af1660be61fdc6504c72	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 40V, Positive-QTOF	splash10-0udi-1629311100-6be123099b749c0d07eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 10V, Negative-QTOF	splash10-074i-4623424900-533c5817e27244c5dd96	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 20V, Negative-QTOF	splash10-0ika-4933723400-7bf5fdeb21aba3873bc7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 40V, Negative-QTOF	splash10-03dm-4569301000-b58aecfbf450b607ce05	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 10V, Negative-QTOF	splash10-074i-4623424900-533c5817e27244c5dd96	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 20V, Negative-QTOF	splash10-0ika-4933723400-7bf5fdeb21aba3873bc7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 40V, Negative-QTOF	splash10-03dm-4569301000-b58aecfbf450b607ce05	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 10V, Positive-QTOF	splash10-03k9-0000009400-d76783ef8df4d738f083	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 20V, Positive-QTOF	splash10-03di-0000009100-5e3f9e7e59d3b786cddd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 40V, Positive-QTOF	splash10-03di-0000009000-5c4a382bca477bf51f4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 10V, Negative-QTOF	splash10-00di-0000000900-7f705fc035864b3c52e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 20V, Negative-QTOF	splash10-05fr-0000005900-1185a9083e62bbc35663	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 7-galactoside 40V, Negative-QTOF	splash10-0a4i-0000009100-a283e052025ceb14508b	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017129

KNApSAcK ID

C00005471

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13942388

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Quercetin 3-rutinoside 7-galactoside (HMDB0037957)

MOL for HMDB0037957 (Quercetin 3-rutinoside 7-galactoside)

3D MOL for HMDB0037957 (Quercetin 3-rutinoside 7-galactoside)

3D SDF for HMDB0037957 (Quercetin 3-rutinoside 7-galactoside)

3D-SDF for HMDB0037957 (Quercetin 3-rutinoside 7-galactoside)

PDB for HMDB0037957 (Quercetin 3-rutinoside 7-galactoside)

3D PDB for HMDB0037957 (Quercetin 3-rutinoside 7-galactoside)

SMILES for HMDB0037957 (Quercetin 3-rutinoside 7-galactoside)

INCHI for HMDB0037957 (Quercetin 3-rutinoside 7-galactoside)

Structure for HMDB0037957 (Quercetin 3-rutinoside 7-galactoside)

3D Structure for HMDB0037957 (Quercetin 3-rutinoside 7-galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra