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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:25:32 UTC

Update Date

2021-09-23 19:25:32 UTC

HMDB ID

HMDB0302651

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-O-beta-D-2-glucosyl-rutinoside

Description

Quercetin 3-o-beta-d-2-glucosyl-rutinoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-o-beta-d-2-glucosyl-rutinoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-beta-d-2-glucosyl-rutinoside can be found in soy bean, which makes quercetin 3-o-beta-d-2-glucosyl-rutinoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220382D          

 54 59  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
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   -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  1  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  1  0  0  0  0  0  0  0  0  0
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   -4.2624    0.4587    0.0000 C   0  0  2  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
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1189   -0.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0245   -1.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -2.7308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9288   -2.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3413   -3.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9288   -4.1598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1038   -4.1598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6913   -3.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8663   -3.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -4.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3413   -4.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663   -3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -2.4288    0.0000 O   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  1  0  0  0
 26 39  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 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
 33 39  1  1  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 44 32  1  1  0  0  0
 49 50  1  6  0  0  0
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 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 43 54  1  0  0  0  0
M  END

HMDB0302651
     RDKit          3D
Quercetin 3-O-beta-D-2-glucosyl-rutinoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    7.3104    0.4560    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    0.0928   -0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5122   -0.9035    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -1.2816   -0.7484 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8863   -0.2898   -1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -0.2206   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.1961   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3111   -0.1368   -0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    0.1406    0.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7948    0.6675   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    1.9661   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    3.0271   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    2.9611    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    1.8327    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    1.8341    3.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    3.0416    3.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.9817    5.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    4.1824    3.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    5.4020    3.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    4.1612    1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    4.2287   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    4.4638   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    5.7514   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    6.0325   -3.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    7.3460   -4.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    4.9930   -4.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    3.6845   -4.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    2.7400   -4.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    3.4380   -2.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    2.1772   -2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    1.2160   -2.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4391   -2.6088    1.0907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7076   -2.4077    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4813   -3.4855   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 57  1  0
  2 58  1  6
  4 59  1  1
  6 60  1  0
  6 61  1  0
  7 62  1  1
  9 63  1  1
 14 64  1  0
 15 65  1  0
 17 66  1  0
 19 67  1  0
 20 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 28 72  1  0
 32 73  1  6
 34 74  1  6
 36 75  1  6
 37 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  1
 40 80  1  0
 41 81  1  1
 42 82  1  0
 43 83  1  1
 44 84  1  0
 45 85  1  1
 46 86  1  0
 47 87  1  6
 48 88  1  0
 49 89  1  6
 50 90  1  0
 51 91  1  6
 52 92  1  0
 53 93  1  1
 54 94  1  0
M  END


  Mrv0541 02241220382D          

 54 59  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
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   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -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  1  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  1  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    0.4587    0.0000 C   0  0  2  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
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1189   -0.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6900   -0.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6900    0.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4045    0.4587    0.0000 C   0  0  1  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
   -1.4045    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    0.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -1.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -2.7308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9288   -2.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3413   -3.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9288   -4.1598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1038   -4.1598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6913   -3.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8663   -3.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -4.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3413   -4.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663   -3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -2.4288    0.0000 O   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  1  0  0  0
 26 39  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 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
 33 39  1  1  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 44 32  1  1  0  0  0
 49 50  1  6  0  0  0
 48 51  1  6  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 43 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302651

> <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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1

> <INCHI_KEY>
MNMUPTOJETVJCW-WHBTYZLHSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
72.19660098057389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-2.6395966206666657

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451080084318615

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960106037024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118351

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
172.55840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302651
     RDKit          3D
Quercetin 3-O-beta-D-2-glucosyl-rutinoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    7.3104    0.4560    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    0.0928   -0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5122   -0.9035    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -1.2816   -0.7484 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8863   -0.2898   -1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -0.2206   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.1961   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3111   -0.1368   -0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    0.1406    0.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7948    0.6675   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    1.9661   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    3.0271   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    2.9611    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    1.8327    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    1.8341    3.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    3.0416    3.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.9817    5.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    4.1824    3.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    5.4020    3.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    4.1612    1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    4.2287   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    4.4638   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    5.7514   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    6.0325   -3.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    7.3460   -4.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    4.9930   -4.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    3.6845   -4.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    2.7400   -4.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    3.4380   -2.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    2.1772   -2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    1.2160   -2.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.1180    0.8533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8294   -1.4434    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -2.6088    1.0907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7076   -2.4077    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -3.6242    0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4813   -3.4855   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -4.7337   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -4.4792    1.4010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2437   -5.8124    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -4.0863    2.6162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4725   -3.2056    3.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -3.6096    2.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7226   -4.7346    1.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -1.2088    1.6865 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6358   -2.3516    2.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.2478    0.6738 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8406   -0.8720    1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -1.8200   -1.9279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3707   -2.7859   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -0.6311   -2.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9112   -0.9061   -3.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -0.2186   -1.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0328    0.8293   -1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    1.5441    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    0.1565    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -0.0501    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    1.0056   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -2.1773   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -1.1688   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.6333   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.7978    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.9501    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    0.8985    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.9246    3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    3.8051    5.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    5.5059    4.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    5.0839    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    6.5761   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    8.0630   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    5.2021   -5.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    1.7890   -4.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -1.9632    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -3.0680    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -4.1523   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978   -2.8697   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -3.0343   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -5.1584   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9763   -2.5415    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -3.1433    3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -5.5600    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -0.2893    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -3.0768    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -2.2733    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.4801    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -2.1886   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768   -2.8032   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    0.2429   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -0.0297   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565   -1.0954   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845    1.4368   -0.9094 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
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  7  8  1  0
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 11 12  2  0
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 13 14  2  0
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 51 91  1  6
 52 92  1  0
 53 93  1  1
 54 94  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     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.955   0.086   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.955  -1.454   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.622  -2.224   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.288  -1.454   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.288   0.086   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.622   0.856   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.622   2.396   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.046   0.856   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.046  -2.224   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.622  -3.764   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.394  -5.097   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -12.934  -5.098   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -13.704  -6.431   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.934  -7.765   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.394  -7.765   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.624  -6.431   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.084  -6.431   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.624  -9.099   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -13.704  -9.099   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -15.244  -6.431   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.288  -4.534   0.000  0.00  0.00           O+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   39                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   44                                                       
CONECT   33   34   38   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   33   40                                                  
CONECT   39   26   33                                                       
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   35   54                                                       
CONECT   44   45   49   32                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   43                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0302651
HETATM    1  C1  UNL     1       7.310   0.456   1.047  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.381   0.093  -0.098  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.512  -0.904   0.248  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.619  -1.282  -0.748  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.886  -0.290  -1.228  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.607  -0.221  -1.455  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.600  -0.196  -0.349  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.311  -0.137  -0.958  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.604   0.141   0.101  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.795   0.668  -0.457  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.891   1.966  -0.892  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.314   3.027  -0.158  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.752   2.961   1.228  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.034   1.833   1.921  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.402   1.834   3.271  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.497   3.042   3.973  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.867   2.982   5.308  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.215   4.182   3.278  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.297   5.402   3.938  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.852   4.161   1.944  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.330   4.229  -0.751  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.976   4.464  -1.969  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.023   5.751  -2.511  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.656   6.032  -3.796  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.719   7.346  -4.306  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.221   4.993  -4.585  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.162   3.684  -4.071  1.00  0.00           C  
HETATM   28  O9  UNL     1      -0.719   2.740  -4.933  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.533   3.438  -2.792  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.499   2.177  -2.219  1.00  0.00           C  
HETATM   31  O10 UNL     1      -1.114   1.216  -2.896  1.00  0.00           O  
HETATM   32  C22 UNL     1      -0.692  -1.118   0.853  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.829  -1.443   1.511  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.439  -2.609   1.091  1.00  0.00           C  
HETATM   35  O12 UNL     1      -3.708  -2.408   0.545  1.00  0.00           O  
HETATM   36  C24 UNL     1      -4.302  -3.624   0.212  1.00  0.00           C  
HETATM   37  C25 UNL     1      -5.481  -3.485  -0.706  1.00  0.00           C  
HETATM   38  O13 UNL     1      -6.020  -4.734  -0.995  1.00  0.00           O  
HETATM   39  C26 UNL     1      -4.577  -4.479   1.401  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.244  -5.812   1.076  1.00  0.00           O  
HETATM   41  C27 UNL     1      -3.809  -4.086   2.616  1.00  0.00           C  
HETATM   42  O15 UNL     1      -4.473  -3.206   3.454  1.00  0.00           O  
HETATM   43  C28 UNL     1      -2.434  -3.610   2.213  1.00  0.00           C  
HETATM   44  O16 UNL     1      -1.723  -4.735   1.808  1.00  0.00           O  
HETATM   45  C29 UNL     1       0.568  -1.209   1.687  1.00  0.00           C  
HETATM   46  O17 UNL     1       0.636  -2.352   2.440  1.00  0.00           O  
HETATM   47  C30 UNL     1       1.737  -1.248   0.674  1.00  0.00           C  
HETATM   48  O18 UNL     1       2.841  -0.872   1.496  1.00  0.00           O  
HETATM   49  C31 UNL     1       5.497  -1.820  -1.928  1.00  0.00           C  
HETATM   50  O19 UNL     1       6.371  -2.786  -1.471  1.00  0.00           O  
HETATM   51  C32 UNL     1       6.269  -0.631  -2.423  1.00  0.00           C  
HETATM   52  O20 UNL     1       6.911  -0.906  -3.627  1.00  0.00           O  
HETATM   53  C33 UNL     1       7.214  -0.219  -1.333  1.00  0.00           C  
HETATM   54  O21 UNL     1       8.033   0.829  -1.682  1.00  0.00           O  
HETATM   55  H1  UNL     1       7.334   1.544   1.256  1.00  0.00           H  
HETATM   56  H2  UNL     1       8.353   0.157   0.793  1.00  0.00           H  
HETATM   57  H3  UNL     1       7.017  -0.050   1.988  1.00  0.00           H  
HETATM   58  H4  UNL     1       5.796   1.006  -0.331  1.00  0.00           H  
HETATM   59  H5  UNL     1       4.021  -2.177  -0.497  1.00  0.00           H  
HETATM   60  H6  UNL     1       2.307  -1.169  -2.067  1.00  0.00           H  
HETATM   61  H7  UNL     1       2.304   0.633  -2.158  1.00  0.00           H  
HETATM   62  H8  UNL     1       1.642   0.798   0.207  1.00  0.00           H  
HETATM   63  H9  UNL     1      -0.091   0.950   0.650  1.00  0.00           H  
HETATM   64  H10 UNL     1      -3.001   0.898   1.407  1.00  0.00           H  
HETATM   65  H11 UNL     1      -3.619   0.925   3.802  1.00  0.00           H  
HETATM   66  H12 UNL     1      -3.955   3.805   5.870  1.00  0.00           H  
HETATM   67  H13 UNL     1      -3.551   5.506   4.901  1.00  0.00           H  
HETATM   68  H14 UNL     1      -2.635   5.084   1.422  1.00  0.00           H  
HETATM   69  H15 UNL     1      -2.367   6.576  -1.888  1.00  0.00           H  
HETATM   70  H16 UNL     1      -2.045   8.063  -3.676  1.00  0.00           H  
HETATM   71  H17 UNL     1      -0.928   5.202  -5.607  1.00  0.00           H  
HETATM   72  H18 UNL     1      -0.577   1.789  -4.862  1.00  0.00           H  
HETATM   73  H19 UNL     1      -0.552  -1.963   0.087  1.00  0.00           H  
HETATM   74  H20 UNL     1      -1.848  -3.068   0.247  1.00  0.00           H  
HETATM   75  H21 UNL     1      -3.511  -4.152  -0.403  1.00  0.00           H  
HETATM   76  H22 UNL     1      -6.298  -2.870  -0.289  1.00  0.00           H  
HETATM   77  H23 UNL     1      -5.197  -3.034  -1.688  1.00  0.00           H  
HETATM   78  H24 UNL     1      -5.595  -5.158  -1.773  1.00  0.00           H  
HETATM   79  H25 UNL     1      -5.668  -4.415   1.631  1.00  0.00           H  
HETATM   80  H26 UNL     1      -5.061  -6.285   0.821  1.00  0.00           H  
HETATM   81  H27 UNL     1      -3.634  -5.020   3.224  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.976  -2.541   2.907  1.00  0.00           H  
HETATM   83  H29 UNL     1      -1.984  -3.143   3.118  1.00  0.00           H  
HETATM   84  H30 UNL     1      -1.960  -5.560   2.262  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.739  -0.289   2.281  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.996  -3.077   1.837  1.00  0.00           H  
HETATM   87  H33 UNL     1       1.863  -2.273   0.304  1.00  0.00           H  
HETATM   88  H34 UNL     1       2.847  -1.480   2.276  1.00  0.00           H  
HETATM   89  H35 UNL     1       4.841  -2.189  -2.726  1.00  0.00           H  
HETATM   90  H36 UNL     1       7.177  -2.803  -2.039  1.00  0.00           H  
HETATM   91  H37 UNL     1       5.599   0.243  -2.632  1.00  0.00           H  
HETATM   92  H38 UNL     1       7.174  -0.030  -4.028  1.00  0.00           H  
HETATM   93  H39 UNL     1       7.857  -1.095  -1.085  1.00  0.00           H  
HETATM   94  H40 UNL     1       8.085   1.437  -0.909  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   32   63
CONECT   10   11
CONECT   11   12   12   30
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   29
CONECT   23   24   69
CONECT   24   25   26   26
CONECT   25   70
CONECT   26   27   71
CONECT   27   28   29   29
CONECT   28   72
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   45   73
CONECT   33   34
CONECT   34   35   43   74
CONECT   35   36
CONECT   36   37   39   75
CONECT   37   38   76   77
CONECT   38   78
CONECT   39   40   41   79
CONECT   40   80
CONECT   41   42   43   81
CONECT   42   82
CONECT   43   44   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

HMDB0302651
     RDKit          3D
Quercetin 3-O-beta-D-2-glucosyl-rutinoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    7.3104    0.4560    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    0.0928   -0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5122   -0.9035    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -1.2816   -0.7484 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8863   -0.2898   -1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -0.2206   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.1961   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3111   -0.1368   -0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    0.1406    0.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7948    0.6675   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    1.9661   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    3.0271   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    2.9611    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    1.8327    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    1.8341    3.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    3.0416    3.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.9817    5.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    4.1824    3.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    5.4020    3.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    4.1612    1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    4.2287   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    4.4638   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    5.7514   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    6.0325   -3.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    7.3460   -4.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    4.9930   -4.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    3.6845   -4.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    2.7400   -4.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    3.4380   -2.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    2.1772   -2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    1.2160   -2.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.1180    0.8533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8294   -1.4434    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -2.6088    1.0907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7076   -2.4077    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -3.6242    0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4813   -3.4855   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -4.7337   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2437   -5.8124    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -4.0863    2.6162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4725   -3.2056    3.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -3.6096    2.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7226   -4.7346    1.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -1.2088    1.6865 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6358   -2.3516    2.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.2478    0.6738 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8406   -0.8720    1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -1.8200   -1.9279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3707   -2.7859   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -0.6311   -2.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9112   -0.9061   -3.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -0.2186   -1.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0328    0.8293   -1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    1.5441    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    0.1565    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -0.0501    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3041    0.6333   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.7978    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0012    0.8985    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.9246    3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    3.8051    5.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    5.5059    4.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    5.0839    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    6.5761   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    8.0630   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    5.2021   -5.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    1.7890   -4.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -1.9632    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -3.0680    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -4.1523   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978   -2.8697   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -3.0343   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -5.1584   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -4.4149    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   -6.2854    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -5.0197    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -2.5415    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -3.1433    3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -5.5600    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -0.2893    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -3.0768    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -2.2733    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.4801    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -2.1886   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768   -2.8032   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    0.2429   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -0.0297   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565   -1.0954   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845    1.4368   -0.9094 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
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 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
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  9 32  1  0
 32 33  1  0
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 54 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',4',5,7-Tetrahydroxy-3-[(2-O-b-D-glucopyranosyl-6-O-a-L-rhamnopyranosyl-b-D-glucopyranosyl)oxy]flavone	Generator
3',4',5,7-Tetrahydroxy-3-[(2-O-β-D-glucopyranosyl-6-O-α-L-rhamnopyranosyl-β-D-glucopyranosyl)oxy]flavone	Generator
Quercetin 3-O-b-D-2-glucosyl-rutinoside	Generator
Quercetin 3-O-β-D-2-glucosyl-rutinoside	Generator

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.6581

Monoisotopic Molecular Weight

772.206208342

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1

InChI Key

MNMUPTOJETVJCW-WHBTYZLHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Rotenoids

Direct Parent

Rotenones

Alternative Parents

Substituents

Rotenone or derivatives
8-prenylated isoflavanone
Isoflavanone
Isoflavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoflavanones (CHEBI:4357 )
rotenones (C10417 )
Rotenoid flavonoids (LMPK12060019 )

Ontology

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	-0.54	ALOGPS
logP	-2.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.56 m³·mol⁻¹	ChemAxon
Polarizability	72.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	254.248	32859911
AllCCS	[M+H-H2O]+	253.97	32859911
AllCCS	[M+Na]+	254.512	32859911
AllCCS	[M+NH4]+	254.459	32859911
AllCCS	[M-H]-	253.226	32859911
AllCCS	[M+Na-2H]-	256.962	32859911
AllCCS	[M+HCOO]-	261.158	32859911
DeepCCS	[M+H]+	252.139	30932474
DeepCCS	[M-H]-	250.46	30932474
DeepCCS	[M-2H]-	284.492	30932474
DeepCCS	[M+Na]+	258.296	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-beta-D-2-glucosyl-rutinoside 10V, Positive-QTOF	splash10-114l-0339144700-1383e4e3442d0c3ad960	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 20V, Positive-QTOF	splash10-0udi-0239322000-1303cee17cccf82c63ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 40V, Positive-QTOF	splash10-0zg0-1958211200-3648f97384566d16b242	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 10V, Negative-QTOF	splash10-0uk9-4917254700-7031888d05396a21ecb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 20V, Negative-QTOF	splash10-0udi-3927011100-4fad5160b3e1eb699613	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 40V, Negative-QTOF	splash10-0ufr-4926000000-8a2f5f1ce653c2436560	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 10V, Positive-QTOF	splash10-0udi-0009000200-0beb8c5f0064cf6981c5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 20V, Positive-QTOF	splash10-0ur0-0009000900-97e56086872ef552eae3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 10V, Negative-QTOF	splash10-00di-0000000900-ec3d348581783841d73a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 20V, Negative-QTOF	splash10-0fk9-0005000900-06a06e12d9d999109ccf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-beta-D-2-glucosyl-rutinoside 40V, Negative-QTOF	splash10-0udi-0019000100-6b0b22c02d3a0356199c	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

FDB005614

KNApSAcK ID

Not Available

Chemspider ID

59696371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100913778

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-beta-D-2-glucosyl-rutinoside (HMDB0302651)

MOL for HMDB0302651 (Quercetin 3-O-beta-D-2-glucosyl-rutinoside)

3D MOL for HMDB0302651 (Quercetin 3-O-beta-D-2-glucosyl-rutinoside)

3D SDF for HMDB0302651 (Quercetin 3-O-beta-D-2-glucosyl-rutinoside)

3D-SDF for HMDB0302651 (Quercetin 3-O-beta-D-2-glucosyl-rutinoside)

PDB for HMDB0302651 (Quercetin 3-O-beta-D-2-glucosyl-rutinoside)

3D PDB for HMDB0302651 (Quercetin 3-O-beta-D-2-glucosyl-rutinoside)

SMILES for HMDB0302651 (Quercetin 3-O-beta-D-2-glucosyl-rutinoside)

INCHI for HMDB0302651 (Quercetin 3-O-beta-D-2-glucosyl-rutinoside)

Structure for HMDB0302651 (Quercetin 3-O-beta-D-2-glucosyl-rutinoside)

3D Structure for HMDB0302651 (Quercetin 3-O-beta-D-2-glucosyl-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra