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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:48:22 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039375

Secondary Accession Numbers

HMDB39375

Metabolite Identification

Common Name

Hyperin 6''-[glucosyl-(1->3)-rhamnoside]

Description

Hyperin 6''-[glucosyl-(1->3)-rhamnoside], also known as Q-glu-rha-gal or quercetin-3-glu-rha-gal, belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Hyperin 6''-[glucosyl-(1->3)-rhamnoside] is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), green tea, and black tea. This could make hyperin 6''-[glucosyl-(1->3)-rhamnoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hyperin 6''-[glucosyl-(1->3)-rhamnoside].

Structure

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


  Mrv0541 02241215062D          

 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
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -6.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -6.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9102   -6.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6566   -5.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2097   -5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0164   -5.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9865   -4.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -5.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -7.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -8.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7006   -2.8691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5276   -3.6758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7425   -3.9293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1304   -3.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3034   -2.5695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0885   -2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695   -4.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1397   -4.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4857   -2.6156    0.0000 C   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  1  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    0.4587    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
  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 49  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 40  1  1  0  0  0
 26 28  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
 37 54  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 33 42  1  6  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 45 52  1  1  0  0  0
 44 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0039375
     RDKit          3D
Hyperin 6''-[glucosyl-(1->3)-rhamnoside]
 94 99  0  0  0  0  0  0  0  0999 V2000
    1.7724    1.1695   -4.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.4691   -3.8244 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8099   -0.8763   -3.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -0.9555   -2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3695   -2.2412   -2.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -2.3458   -2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -1.6692   -1.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1649   -1.7806   -1.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -1.3846   -0.7594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0748   -0.7382   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    0.3921   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    0.4085    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0348   -0.7807    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6897   -0.7312    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -1.7779    2.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6063   -2.9617    2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3646   -4.0083    2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -3.0108    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -4.1624    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2060   -1.9368    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    1.5647    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882    2.6749    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    3.8097    1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    4.9956    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932    6.1121    2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    5.0842    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    3.9504   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    4.0382   -1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    2.7511   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.5853   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    1.5376   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -2.6249    0.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1662   -2.2544    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -3.3470    0.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6303   -4.3400   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -2.3240   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6417   -2.9622   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -0.6615   -1.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7998   -0.0627   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.1851   -1.4756 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1398    0.8809   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905    0.4714    0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9792   -0.0197    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -0.1530    2.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4552   -0.8198    3.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179   -1.0208    4.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451    1.1846    2.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8839    1.0740    3.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800    2.1594    1.7363 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5319    3.1417    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.5937    0.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4807    1.1940   -0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    1.0786   -2.6774 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1290    1.3914   -3.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.4954   -4.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    1.7018   -3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    1.9664   -4.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.5085   -4.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.2279   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3013   -1.9870   -3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -0.6015   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -0.6729   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563    0.1864    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421   -1.7309    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226   -3.9377    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6406   -4.9179    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426   -2.0302   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0489    3.7399    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    6.6717    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    6.0117    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    3.4696   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -3.3372   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -1.2808    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3875   -5.2341   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0164   -2.8718    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.6487   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    0.1350    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.5391   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337   -0.3528   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -0.8500    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -1.7151    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -0.0578    4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -1.7489    4.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    1.5161    3.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.8047    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    2.6973    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    3.8930    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005    2.4172   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    2.0493   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.0235   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    1.3195   -4.1215 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
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 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
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 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  4 38  1  0
 38 39  1  0
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 30 11  1  0
 20 13  1  0
 29 22  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  6
  4 59  1  6
  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
 33 74  1  0
 34 75  1  1
 35 76  1  0
 36 77  1  1
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 38 79  1  1
 39 80  1  0
 40 81  1  6
 42 82  1  6
 44 83  1  6
 45 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  1
 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 02241215062D          

 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
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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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   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2699   -6.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -6.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9102   -6.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.2097   -5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0164   -5.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9865   -4.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -5.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -7.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -8.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7006   -2.8691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5276   -3.6758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7425   -3.9293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1304   -3.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3034   -2.5695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0885   -2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5695   -4.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1397   -4.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4857   -2.6156    0.0000 C   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  1  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    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  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 49  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 40  1  1  0  0  0
 26 28  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
 37 54  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 33 42  1  6  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 45 52  1  1  0  0  0
 44 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039375

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
XEFNBVWDOQCMSG-GJHFDJSNSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
71.81522598197283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-2.6395966206666657

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451038732965287

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960796034494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937010862

> <JCHEM_POLAR_SURFACE_AREA>
344.6700000000001

> <JCHEM_REFRACTIVITY>
172.5584

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039375
     RDKit          3D
Hyperin 6''-[glucosyl-(1->3)-rhamnoside]
 94 99  0  0  0  0  0  0  0  0999 V2000
    1.7724    1.1695   -4.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.4691   -3.8244 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8099   -0.8763   -3.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -0.9555   -2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3695   -2.2412   -2.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -2.3458   -2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -1.6692   -1.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1649   -1.7806   -1.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -1.3846   -0.7594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0748   -0.7382   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    0.3921   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    0.4085    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0348   -0.7807    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6897   -0.7312    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -1.7779    2.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6063   -2.9617    2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3646   -4.0083    2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -3.0108    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -4.1624    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2060   -1.9368    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    1.5647    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882    2.6749    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    3.8097    1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    4.9956    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932    6.1121    2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    5.0842    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    3.9504   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    4.0382   -1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    2.7511   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.5853   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    1.5376   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -2.6249    0.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1662   -2.2544    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -3.3470    0.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6303   -4.3400   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -2.3240   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6417   -2.9622   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -0.6615   -1.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7998   -0.0627   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.1851   -1.4756 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1398    0.8809   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905    0.4714    0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9792   -0.0197    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -0.1530    2.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4552   -0.8198    3.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179   -1.0208    4.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451    1.1846    2.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8839    1.0740    3.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800    2.1594    1.7363 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5319    3.1417    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.5937    0.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4807    1.1940   -0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    1.0786   -2.6774 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1290    1.3914   -3.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.4954   -4.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    1.7018   -3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    1.9664   -4.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.5085   -4.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.2279   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -3.4350   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -1.9870   -3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -0.6015   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -0.6729   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563    0.1864    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421   -1.7309    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226   -3.9377    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6406   -4.9179    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426   -2.0302   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0489    3.7399    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    6.6717    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    6.0117    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    3.4696   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -3.3372   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -1.2808    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -3.8092    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -5.2341   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -1.5675    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.8718    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.6487   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    0.1350    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7337   -0.3528   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -0.8500    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -1.7151    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -0.0578    4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -1.7489    4.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    1.5161    3.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.8047    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    2.6973    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    3.8930    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005    2.4172   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    2.0493   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.0235   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    1.3195   -4.1215 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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 13 14  2  0
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 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     -11.704 -11.449   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.671 -12.591   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.166 -12.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.692 -10.803   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.725  -9.660   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.231  -9.983   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.308  -8.526   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.186 -10.480   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.133 -13.411   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -11.145 -14.057   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.112 -15.199   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -14.374  -5.356   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.052  -6.861   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.586  -7.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.443  -6.302   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.766  -4.796   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -13.232  -4.323   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.187  -6.693   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.263  -8.841   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -15.194  -7.894   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -15.840  -4.882   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.956  -2.224   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.956   0.856   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.956  -3.764   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.624  -3.764   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   49                                                  
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   28                                                  
CONECT   27   22   26   40                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   34   38   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38   54                                                  
CONECT   38   37   33                                                       
CONECT   39   36                                                            
CONECT   40   27   35                                                       
CONECT   41   34                                                            
CONECT   42   33                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   43   47   49                                                  
CONECT   49    9   48                                                       
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   44   54                                                       
CONECT   54   37   53                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0039375
HETATM    1  C1  UNL     1       1.772   1.170  -4.065  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.084   0.469  -3.824  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.810  -0.876  -3.583  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.904  -0.956  -2.493  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.369  -2.241  -2.447  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.031  -2.346  -2.649  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.788  -1.669  -1.601  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.165  -1.781  -1.894  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.867  -1.385  -0.759  1.00  0.00           C  
HETATM   10  O4  UNL     1      -4.075  -0.738  -1.100  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.433   0.392  -0.393  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.323   0.408   0.621  1.00  0.00           C  
HETATM   13  C9  UNL     1      -6.035  -0.781   1.066  1.00  0.00           C  
HETATM   14  C10 UNL     1      -6.690  -0.731   2.310  1.00  0.00           C  
HETATM   15  C11 UNL     1      -7.440  -1.778   2.765  1.00  0.00           C  
HETATM   16  C12 UNL     1      -7.606  -2.962   2.030  1.00  0.00           C  
HETATM   17  O5  UNL     1      -8.365  -4.008   2.499  1.00  0.00           O  
HETATM   18  C13 UNL     1      -6.967  -3.011   0.814  1.00  0.00           C  
HETATM   19  O6  UNL     1      -7.094  -4.162   0.032  1.00  0.00           O  
HETATM   20  C14 UNL     1      -6.206  -1.937   0.363  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.586   1.565   1.265  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.988   2.675   0.912  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.322   3.810   1.630  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.716   4.996   1.292  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.093   6.112   2.055  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.803   5.084   0.275  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.452   3.950  -0.465  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.543   4.038  -1.478  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.076   2.751  -0.108  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.793   1.585  -0.774  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.984   1.538  -1.714  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.018  -2.625   0.085  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.166  -2.254   1.423  1.00  0.00           O  
HETATM   34  C23 UNL     1      -1.663  -3.347   0.021  1.00  0.00           C  
HETATM   35  O12 UNL     1      -1.630  -4.340  -0.922  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.601  -2.324  -0.247  1.00  0.00           C  
HETATM   37  O13 UNL     1       0.642  -2.962  -0.130  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.670  -0.662  -1.262  1.00  0.00           C  
HETATM   39  O14 UNL     1       1.800  -0.063  -0.318  1.00  0.00           O  
HETATM   40  C26 UNL     1       3.878   0.185  -1.476  1.00  0.00           C  
HETATM   41  O15 UNL     1       4.140   0.881  -0.297  1.00  0.00           O  
HETATM   42  C27 UNL     1       5.291   0.471   0.325  1.00  0.00           C  
HETATM   43  O16 UNL     1       4.979  -0.020   1.577  1.00  0.00           O  
HETATM   44  C28 UNL     1       6.033  -0.153   2.425  1.00  0.00           C  
HETATM   45  C29 UNL     1       5.455  -0.820   3.696  1.00  0.00           C  
HETATM   46  O17 UNL     1       6.418  -1.021   4.657  1.00  0.00           O  
HETATM   47  C30 UNL     1       6.545   1.185   2.869  1.00  0.00           C  
HETATM   48  O18 UNL     1       7.884   1.074   3.306  1.00  0.00           O  
HETATM   49  C31 UNL     1       6.480   2.159   1.736  1.00  0.00           C  
HETATM   50  O19 UNL     1       5.532   3.142   2.056  1.00  0.00           O  
HETATM   51  C32 UNL     1       6.288   1.594   0.376  1.00  0.00           C  
HETATM   52  O20 UNL     1       7.481   1.194  -0.246  1.00  0.00           O  
HETATM   53  C33 UNL     1       3.847   1.079  -2.677  1.00  0.00           C  
HETATM   54  O21 UNL     1       5.129   1.391  -3.115  1.00  0.00           O  
HETATM   55  H1  UNL     1       1.030   0.495  -4.540  1.00  0.00           H  
HETATM   56  H2  UNL     1       1.401   1.702  -3.188  1.00  0.00           H  
HETATM   57  H3  UNL     1       1.959   1.966  -4.841  1.00  0.00           H  
HETATM   58  H4  UNL     1       3.659   0.509  -4.768  1.00  0.00           H  
HETATM   59  H5  UNL     1       1.084  -0.228  -2.643  1.00  0.00           H  
HETATM   60  H6  UNL     1      -0.281  -3.435  -2.631  1.00  0.00           H  
HETATM   61  H7  UNL     1      -0.301  -1.987  -3.654  1.00  0.00           H  
HETATM   62  H8  UNL     1      -0.563  -0.601  -1.551  1.00  0.00           H  
HETATM   63  H9  UNL     1      -2.287  -0.673  -0.115  1.00  0.00           H  
HETATM   64  H10 UNL     1      -6.556   0.186   2.878  1.00  0.00           H  
HETATM   65  H11 UNL     1      -7.942  -1.731   3.725  1.00  0.00           H  
HETATM   66  H12 UNL     1      -8.823  -3.938   3.396  1.00  0.00           H  
HETATM   67  H13 UNL     1      -7.641  -4.918   0.364  1.00  0.00           H  
HETATM   68  H14 UNL     1      -5.743  -2.030  -0.608  1.00  0.00           H  
HETATM   69  H15 UNL     1      -6.049   3.740   2.440  1.00  0.00           H  
HETATM   70  H16 UNL     1      -5.886   6.672   1.740  1.00  0.00           H  
HETATM   71  H17 UNL     1      -3.344   6.012   0.028  1.00  0.00           H  
HETATM   72  H18 UNL     1      -2.131   3.470  -2.118  1.00  0.00           H  
HETATM   73  H19 UNL     1      -3.769  -3.337  -0.269  1.00  0.00           H  
HETATM   74  H20 UNL     1      -3.093  -1.281   1.560  1.00  0.00           H  
HETATM   75  H21 UNL     1      -1.452  -3.809   1.024  1.00  0.00           H  
HETATM   76  H22 UNL     1      -1.388  -5.234  -0.547  1.00  0.00           H  
HETATM   77  H23 UNL     1      -0.625  -1.567   0.560  1.00  0.00           H  
HETATM   78  H24 UNL     1       1.016  -2.872   0.789  1.00  0.00           H  
HETATM   79  H25 UNL     1       2.946  -1.649  -0.790  1.00  0.00           H  
HETATM   80  H26 UNL     1       2.350   0.135   0.497  1.00  0.00           H  
HETATM   81  H27 UNL     1       4.738  -0.539  -1.601  1.00  0.00           H  
HETATM   82  H28 UNL     1       5.734  -0.353  -0.264  1.00  0.00           H  
HETATM   83  H29 UNL     1       6.822  -0.850   2.071  1.00  0.00           H  
HETATM   84  H30 UNL     1       4.861  -1.715   3.442  1.00  0.00           H  
HETATM   85  H31 UNL     1       4.733  -0.058   4.111  1.00  0.00           H  
HETATM   86  H32 UNL     1       7.046  -1.749   4.455  1.00  0.00           H  
HETATM   87  H33 UNL     1       5.901   1.516   3.726  1.00  0.00           H  
HETATM   88  H34 UNL     1       7.811   0.805   4.269  1.00  0.00           H  
HETATM   89  H35 UNL     1       7.479   2.697   1.706  1.00  0.00           H  
HETATM   90  H36 UNL     1       5.935   3.893   2.561  1.00  0.00           H  
HETATM   91  H37 UNL     1       5.900   2.417  -0.265  1.00  0.00           H  
HETATM   92  H38 UNL     1       7.959   2.049  -0.461  1.00  0.00           H  
HETATM   93  H39 UNL     1       3.353   2.023  -2.397  1.00  0.00           H  
HETATM   94  H40 UNL     1       5.182   1.319  -4.122  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   53   58
CONECT    3    4
CONECT    4    5   38   59
CONECT    5    6
CONECT    6    7   60   61
CONECT    7    8   36   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   34   73
CONECT   33   74
CONECT   34   35   36   75
CONECT   35   76
CONECT   36   37   77
CONECT   37   78
CONECT   38   39   40   79
CONECT   39   80
CONECT   40   41   53   81
CONECT   41   42
CONECT   42   43   51   82
CONECT   43   44
CONECT   44   45   47   83
CONECT   45   46   84   85
CONECT   46   86
CONECT   47   48   49   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   91
CONECT   52   92
CONECT   53   54   93
CONECT   54   94
END

HMDB0039375
     RDKit          3D
Hyperin 6''-[glucosyl-(1->3)-rhamnoside]
 94 99  0  0  0  0  0  0  0  0999 V2000
    1.7724    1.1695   -4.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.4691   -3.8244 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8099   -0.8763   -3.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -0.9555   -2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3695   -2.2412   -2.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -2.3458   -2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -1.6692   -1.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1649   -1.7806   -1.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -1.3846   -0.7594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0748   -0.7382   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    0.3921   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    0.4085    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0348   -0.7807    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6897   -0.7312    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -1.7779    2.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6063   -2.9617    2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3646   -4.0083    2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -3.0108    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -4.1624    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2060   -1.9368    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    1.5647    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882    2.6749    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    3.8097    1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    4.9956    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932    6.1121    2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    5.0842    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    3.9504   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    4.0382   -1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    2.7511   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.5853   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    1.5376   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -2.6249    0.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1662   -2.2544    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -3.3470    0.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6303   -4.3400   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -2.3240   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6417   -2.9622   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -0.6615   -1.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7998   -0.0627   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.1851   -1.4756 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1398    0.8809   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905    0.4714    0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9792   -0.0197    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -0.1530    2.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4552   -0.8198    3.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179   -1.0208    4.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451    1.1846    2.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8839    1.0740    3.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800    2.1594    1.7363 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5319    3.1417    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.5937    0.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4807    1.1940   -0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    1.0786   -2.6774 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1290    1.3914   -3.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.4954   -4.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    1.7018   -3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    1.9664   -4.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.5085   -4.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.2279   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -3.4350   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -1.9870   -3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -0.6015   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -0.6729   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563    0.1864    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421   -1.7309    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226   -3.9377    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6406   -4.9179    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426   -2.0302   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0489    3.7399    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    6.6717    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    6.0117    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    3.4696   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -3.3372   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -1.2808    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -3.8092    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -5.2341   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -1.5675    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.8718    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.6487   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    0.1350    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.5391   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337   -0.3528   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -0.8500    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -1.7151    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -0.0578    4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -1.7489    4.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    1.5161    3.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.8047    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    2.6973    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    3.8930    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005    2.4172   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    2.0493   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.0235   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    1.3195   -4.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  4 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40 53  1  0
 53 54  1  0
 53  2  1  0
 36  7  1  0
 51 42  1  0
 30 11  1  0
 20 13  1  0
 29 22  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  6
  4 59  1  6
  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
 33 74  1  0
 34 75  1  1
 35 76  1  0
 36 77  1  1
 37 78  1  0
 38 79  1  1
 39 80  1  0
 40 81  1  6
 42 82  1  6
 44 83  1  6
 45 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  1
 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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Q-Glu-rha-gal	HMDB
Quercetin 3-glucosyl(1-3)rhamnosyl(1-6)galactoside	HMDB
Quercetin 3-glucosyl-(1->3)-rhamnosyl-(1->6)-galactoside	HMDB
Quercetin-3-glu-rha-gal	HMDB

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.6581

Monoisotopic Molecular Weight

772.206208342

IUPAC Name

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

Traditional Name

CAS Registry Number

134953-93-8

SMILES

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

InChI Identifier

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

InChI Key

XEFNBVWDOQCMSG-GJHFDJSNSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (FooDB: )
Extracellular (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Exogenous

Food

Food (FooDB: )

Tea

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

Endogenous

Plant

Plant (FooDB: )

Not Available

Nutrient (FooDB: )

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	10.4 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-2.6	ChemAxon
logS	-1.9	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	71.82 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
DeepCCS	[M+H]+	248.751	30932474
DeepCCS	[M-H]-	247.052	30932474
DeepCCS	[M-2H]-	281.084	30932474
DeepCCS	[M+Na]+	254.908	30932474
AllCCS	[M+H]+	253.7	32859911
AllCCS	[M+H-H2O]+	253.5	32859911
AllCCS	[M+NH4]+	253.8	32859911
AllCCS	[M+Na]+	253.9	32859911
AllCCS	[M-H]-	252.7	32859911
AllCCS	[M+Na-2H]-	256.6	32859911
AllCCS	[M+HCOO]-	261.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hyperin 6''-[glucosyl-(1->3)-rhamnoside]	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	6229.4	Standard polar	33892256
Hyperin 6''-[glucosyl-(1->3)-rhamnoside]	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	5881.4	Standard non polar	33892256
Hyperin 6''-[glucosyl-(1->3)-rhamnoside]	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	6874.9	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 - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 10V, Positive-QTOF	splash10-0zfu-0229242700-837287fef306f32433d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 20V, Positive-QTOF	splash10-0udi-0239221000-e383ee46007c9d97e119	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 40V, Positive-QTOF	splash10-0udr-0739010100-2bfde76ca832b6b1d727	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 10V, Negative-QTOF	splash10-0uk9-2349412800-8a33740a029e9d9e866e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 20V, Negative-QTOF	splash10-0udi-1329111100-1ae22db2885dbbeeb838	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 40V, Negative-QTOF	splash10-0udi-2649000000-4fadc36e7c6ee8473f7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 10V, Positive-QTOF	splash10-0udi-0009000200-0beb8c5f0064cf6981c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 20V, Positive-QTOF	splash10-0ur0-0009000900-97e56086872ef552eae3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 10V, Negative-QTOF	splash10-00di-0000000900-ec3d348581783841d73a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 20V, Negative-QTOF	splash10-0fk9-0005000900-06a06e12d9d999109ccf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 40V, Negative-QTOF	splash10-0udi-0019000100-6b0b22c02d3a0356199c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5492482

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 Hyperin 6''-[glucosyl-(1->3)-rhamnoside] (HMDB0039375)

MOL for HMDB0039375 (Hyperin 6''-[glucosyl-(1->3)-rhamnoside])

3D MOL for HMDB0039375 (Hyperin 6''-[glucosyl-(1->3)-rhamnoside])

3D SDF for HMDB0039375 (Hyperin 6''-[glucosyl-(1->3)-rhamnoside])

3D-SDF for HMDB0039375 (Hyperin 6''-[glucosyl-(1->3)-rhamnoside])

PDB for HMDB0039375 (Hyperin 6''-[glucosyl-(1->3)-rhamnoside])

3D PDB for HMDB0039375 (Hyperin 6''-[glucosyl-(1->3)-rhamnoside])

SMILES for HMDB0039375 (Hyperin 6''-[glucosyl-(1->3)-rhamnoside])

INCHI for HMDB0039375 (Hyperin 6''-[glucosyl-(1->3)-rhamnoside])

Structure for HMDB0039375 (Hyperin 6''-[glucosyl-(1->3)-rhamnoside])

3D Structure for HMDB0039375 (Hyperin 6''-[glucosyl-(1->3)-rhamnoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra