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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:53:53 UTC

Update Date

2021-09-23 22:53:54 UTC

HMDB ID

HMDB0303048

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside

Description

Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside can be found in broad bean, which makes quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220372D          

 46 50  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
   -9.9686    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7259    2.7713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8211    1.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1591    1.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4018    1.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3065    2.6063    0.0000 C   0  0  2  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
   -8.7397    1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2543    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5785    1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3880    3.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -0.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2514   -1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5388   -0.7756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5424    0.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2587    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
   -2.8298    0.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -1.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -2.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -2.0227    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 27  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 38  1  0  0  0  0
 12 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
 32 33  1  0  0  0  0
 32 37  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  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
 33 42  1  1  0  0  0
 42 46  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END

HMDB0303048
     RDKit          3D
Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -9.4674    0.1807   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607   -0.4197   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6959   -1.3243   -2.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4311   -0.0593   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -0.6445   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233   -0.0409    1.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4537   -0.6517    1.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    0.0415    1.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6631    0.2712    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.0558    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.0921   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -2.3010   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -2.3146   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -3.5330   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -4.7120   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -5.8815   -1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -4.7300   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -5.9530   -0.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -3.5167   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.1665   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -0.1725   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -0.3106   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7327   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.5077   -0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    1.4090   -0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6692    1.5390   -1.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.5035   -1.5004 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0017    0.4693   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8143    0.8718   -0.6722 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7347   -0.1792   -0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    1.2172    0.7430 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6217    2.5588    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531    0.8262    0.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5653    1.3145    2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.9226    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    2.0877    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    3.2839    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    1.0241    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.1702    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.2762    0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.4003    2.2510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5210    1.1919    3.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    2.1397    1.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8787    2.0463   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    1.4273    1.1746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4323    1.9624    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8926    0.6198   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1094   -0.6291   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3185    0.9145   -2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -1.7357   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.4605   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547   -0.4317    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -0.4319    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -1.4238   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -3.5030   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -6.7512   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -5.9397   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -3.5028   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -1.2855   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    2.4186    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819   -0.4513   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3886   -0.5397   -3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8663    1.1641   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    0.7367   -3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2800    1.7530   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0896   -0.2666    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153    0.6064    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616    3.1466    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -0.2937    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.8362    2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    2.7778    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    4.0583    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.8892    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    0.6076    4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6327    2.9452   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3015    1.7944    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945    2.7444    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 23 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
  8 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45  6  1  0
 39 10  1  0
 19 12  1  0
 38 21  1  0
 33 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  1
  8 53  1  1
 13 54  1  0
 14 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 22 59  1  0
 25 60  1  1
 27 61  1  1
 28 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  6
 30 66  1  0
 31 67  1  1
 32 68  1  0
 33 69  1  1
 34 70  1  0
 35 71  1  0
 37 72  1  0
 41 73  1  1
 42 74  1  0
 43 75  1  1
 44 76  1  0
 45 77  1  1
 46 78  1  0
M  END


  Mrv0541 02241220372D          

 46 50  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
   -9.9686    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7259    2.7713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8211    1.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1591    1.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4018    1.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3065    2.6063    0.0000 C   0  0  2  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
   -8.7397    1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2543    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5785    1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3880    3.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -0.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2514   -1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5388   -0.7756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5424    0.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2587    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
   -2.8298    0.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -1.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -2.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -2.0227    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
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 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 27  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 38  1  0  0  0  0
 12 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
 32 33  1  0  0  0  0
 32 37  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  1  0  0  0
 36 39  1  6  0  0  0
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 34 41  1  1  0  0  0
 33 42  1  1  0  0  0
 42 46  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303048

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1

> <INCHI_KEY>
QBFLREGYLMFMCL-DAYMEKKUSA-N

> <FORMULA>
C29H32O17

> <MOLECULAR_WEIGHT>
652.5542

> <EXACT_MASS>
652.163949598

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
62.8222571868244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.924868012333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.746787827492474

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107097784517235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
149.0277

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303048
     RDKit          3D
Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -9.4674    0.1807   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607   -0.4197   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6959   -1.3243   -2.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4311   -0.0593   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -0.6445   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233   -0.0409    1.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4537   -0.6517    1.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    0.0415    1.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6631    0.2712    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.0558    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.0921   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -2.3010   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -2.3146   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -3.5330   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -4.7120   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -5.8815   -1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -4.7300   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -5.9530   -0.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -3.5167   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.1665   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -0.1725   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -0.3106   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7327   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.5077   -0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    1.4090   -0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6692    1.5390   -1.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.5035   -1.5004 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0017    0.4693   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8143    0.8718   -0.6722 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7347   -0.1792   -0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    1.2172    0.7430 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6217    2.5588    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531    0.8262    0.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5653    1.3145    2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.9226    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    2.0877    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    3.2839    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    1.0241    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.1702    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.2762    0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.4003    2.2510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5210    1.1919    3.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    2.1397    1.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8787    2.0463   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    1.4273    1.1746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4323    1.9624    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8926    0.6198   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1094   -0.6291   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3185    0.9145   -2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -1.7357   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.4605   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547   -0.4317    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -0.4319    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -1.4238   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -3.5030   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -6.7512   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -5.9397   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -3.5028   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -1.2855   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    2.4186    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819   -0.4513   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3886   -0.5397   -3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8663    1.1641   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    0.7367   -3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2800    1.7530   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0896   -0.2666    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153    0.6064    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616    3.1466    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -0.2937    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.8362    2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    2.7778    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    4.0583    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.8892    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    0.6076    4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    3.2051    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    2.9452   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3015    1.7944    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945    2.7444    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  1  0
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 25 26  1  0
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 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 23 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
  8 41  1  0
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 45 46  1  0
 45  6  1  0
 39 10  1  0
 19 12  1  0
 38 21  1  0
 33 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  1
  8 53  1  1
 13 54  1  0
 14 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 22 59  1  0
 25 60  1  1
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 28 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  6
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 31 67  1  1
 32 68  1  0
 33 69  1  1
 34 70  1  0
 35 71  1  0
 37 72  1  0
 41 73  1  1
 42 74  1  0
 43 75  1  1
 44 76  1  0
 45 77  1  1
 46 78  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     -18.608   5.784   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -20.022   5.173   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.199   3.643   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.964   2.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.550   3.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.372   4.865   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -16.314   2.417   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -19.141   1.195   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -21.613   3.032   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -21.258   6.092   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.280   0.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.273  -1.460   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.936  -2.224   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.606  -1.448   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.612   0.092   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.950   0.856   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.282   0.868   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.269  -2.212   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.929  -3.764   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.603  -2.236   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.749  -4.797   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.210  -4.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.440  -6.306   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.597  -3.776   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
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   38                                                  
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   22   26                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27    2   26                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38    9   37                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33   46                                                       
CONECT   43   44   45   46                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   43                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0303048
HETATM    1  C1  UNL     1      -9.467   0.181  -1.960  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.161  -0.420  -1.592  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.696  -1.324  -2.365  1.00  0.00           O  
HETATM    4  O2  UNL     1      -7.431  -0.059  -0.476  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.189  -0.644  -0.145  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.623  -0.041   1.141  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.454  -0.652   1.388  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.315   0.041   1.620  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.663   0.271   0.360  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.306   0.056   0.164  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.718  -1.092  -0.231  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.452  -2.301  -0.531  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.786  -2.315  -0.786  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.461  -3.533  -1.014  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.758  -4.712  -0.976  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.495  -5.881  -1.211  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.405  -4.730  -0.721  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.762  -5.953  -0.699  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.793  -3.517  -0.505  1.00  0.00           C  
HETATM   20  O7  UNL     1       0.615  -1.166  -0.366  1.00  0.00           O  
HETATM   21  C14 UNL     1       1.395  -0.172  -0.137  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.767  -0.311  -0.294  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.637   0.733  -0.059  1.00  0.00           C  
HETATM   24  O8  UNL     1       4.977   0.508  -0.239  1.00  0.00           O  
HETATM   25  C17 UNL     1       6.024   1.409  -0.064  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.669   1.539  -1.302  1.00  0.00           O  
HETATM   27  C18 UNL     1       7.592   0.503  -1.500  1.00  0.00           C  
HETATM   28  C19 UNL     1       8.002   0.469  -2.949  1.00  0.00           C  
HETATM   29  C20 UNL     1       8.814   0.872  -0.672  1.00  0.00           C  
HETATM   30  O10 UNL     1       9.735  -0.179  -0.701  1.00  0.00           O  
HETATM   31  C21 UNL     1       8.397   1.217   0.743  1.00  0.00           C  
HETATM   32  O11 UNL     1       8.622   2.559   1.005  1.00  0.00           O  
HETATM   33  C22 UNL     1       6.953   0.826   0.984  1.00  0.00           C  
HETATM   34  O12 UNL     1       6.565   1.315   2.215  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.074   1.923   0.341  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.710   2.088   0.506  1.00  0.00           C  
HETATM   37  O13 UNL     1       1.149   3.284   0.908  1.00  0.00           O  
HETATM   38  C25 UNL     1       0.870   1.024   0.262  1.00  0.00           C  
HETATM   39  C26 UNL     1      -0.495   1.170   0.423  1.00  0.00           C  
HETATM   40  O14 UNL     1      -0.915   2.276   0.783  1.00  0.00           O  
HETATM   41  C27 UNL     1      -3.600   1.400   2.251  1.00  0.00           C  
HETATM   42  O15 UNL     1      -4.521   1.192   3.324  1.00  0.00           O  
HETATM   43  C28 UNL     1      -4.416   2.140   1.212  1.00  0.00           C  
HETATM   44  O16 UNL     1      -3.879   2.046  -0.067  1.00  0.00           O  
HETATM   45  C29 UNL     1      -5.748   1.427   1.175  1.00  0.00           C  
HETATM   46  O17 UNL     1      -6.432   1.962   0.080  1.00  0.00           O  
HETATM   47  H1  UNL     1      -9.893   0.620  -1.045  1.00  0.00           H  
HETATM   48  H2  UNL     1     -10.109  -0.629  -2.392  1.00  0.00           H  
HETATM   49  H3  UNL     1      -9.318   0.914  -2.777  1.00  0.00           H  
HETATM   50  H4  UNL     1      -6.339  -1.736  -0.068  1.00  0.00           H  
HETATM   51  H5  UNL     1      -5.530  -0.460  -1.015  1.00  0.00           H  
HETATM   52  H6  UNL     1      -6.355  -0.432   1.937  1.00  0.00           H  
HETATM   53  H7  UNL     1      -2.581  -0.432   2.315  1.00  0.00           H  
HETATM   54  H8  UNL     1      -3.363  -1.424  -0.863  1.00  0.00           H  
HETATM   55  H9  UNL     1      -4.521  -3.503  -1.212  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.980  -6.751  -1.184  1.00  0.00           H  
HETATM   57  H11 UNL     1       0.239  -5.940  -0.508  1.00  0.00           H  
HETATM   58  H12 UNL     1       0.271  -3.503  -0.301  1.00  0.00           H  
HETATM   59  H13 UNL     1       3.125  -1.286  -0.614  1.00  0.00           H  
HETATM   60  H14 UNL     1       5.690   2.419   0.248  1.00  0.00           H  
HETATM   61  H15 UNL     1       7.182  -0.451  -1.144  1.00  0.00           H  
HETATM   62  H16 UNL     1       8.389  -0.540  -3.241  1.00  0.00           H  
HETATM   63  H17 UNL     1       8.866   1.164  -3.149  1.00  0.00           H  
HETATM   64  H18 UNL     1       7.199   0.737  -3.641  1.00  0.00           H  
HETATM   65  H19 UNL     1       9.280   1.753  -1.140  1.00  0.00           H  
HETATM   66  H20 UNL     1      10.090  -0.267   0.232  1.00  0.00           H  
HETATM   67  H21 UNL     1       9.015   0.606   1.432  1.00  0.00           H  
HETATM   68  H22 UNL     1       8.162   3.147   0.378  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.921  -0.294   0.944  1.00  0.00           H  
HETATM   70  H24 UNL     1       5.741   0.836   2.502  1.00  0.00           H  
HETATM   71  H25 UNL     1       3.716   2.778   0.541  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.782   4.058   1.084  1.00  0.00           H  
HETATM   73  H27 UNL     1      -2.724   1.889   2.619  1.00  0.00           H  
HETATM   74  H28 UNL     1      -4.106   0.608   4.006  1.00  0.00           H  
HETATM   75  H29 UNL     1      -4.544   3.205   1.497  1.00  0.00           H  
HETATM   76  H30 UNL     1      -3.633   2.945  -0.436  1.00  0.00           H  
HETATM   77  H31 UNL     1      -6.302   1.794   2.093  1.00  0.00           H  
HETATM   78  H32 UNL     1      -6.995   2.744   0.352  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   50   51
CONECT    6    7   45   52
CONECT    7    8
CONECT    8    9   41   53
CONECT    9   10
CONECT   10   11   11   39
CONECT   11   12   20
CONECT   12   13   13   19
CONECT   13   14   54
CONECT   14   15   15   55
CONECT   15   16   17
CONECT   16   56
CONECT   17   18   19   19
CONECT   18   57
CONECT   19   58
CONECT   20   21
CONECT   21   22   22   38
CONECT   22   23   59
CONECT   23   24   35   35
CONECT   24   25
CONECT   25   26   33   60
CONECT   26   27
CONECT   27   28   29   61
CONECT   28   62   63   64
CONECT   29   30   31   65
CONECT   30   66
CONECT   31   32   33   67
CONECT   32   68
CONECT   33   34   69
CONECT   34   70
CONECT   35   36   71
CONECT   36   37   38   38
CONECT   37   72
CONECT   38   39
CONECT   39   40   40
CONECT   41   42   43   73
CONECT   42   74
CONECT   43   44   45   75
CONECT   44   76
CONECT   45   46   77
CONECT   46   78
END

HMDB0303048
     RDKit          3D
Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -9.4674    0.1807   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607   -0.4197   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6959   -1.3243   -2.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4311   -0.0593   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -0.6445   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233   -0.0409    1.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4537   -0.6517    1.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    0.0415    1.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6631    0.2712    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.0558    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.0921   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -2.3010   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -2.3146   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -3.5330   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -4.7120   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -5.8815   -1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -4.7300   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -5.9530   -0.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -3.5167   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.1665   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -0.1725   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -0.3106   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7327   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.5077   -0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    1.4090   -0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6692    1.5390   -1.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    0.5035   -1.5004 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0017    0.4693   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8143    0.8718   -0.6722 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7347   -0.1792   -0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    1.2172    0.7430 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6217    2.5588    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531    0.8262    0.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5653    1.3145    2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.9226    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    2.0877    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    3.2839    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    1.0241    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.1702    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.2762    0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.4003    2.2510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5210    1.1919    3.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    2.1397    1.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8787    2.0463   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    1.4273    1.1746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4323    1.9624    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8926    0.6198   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1094   -0.6291   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3185    0.9145   -2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -1.7357   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.4605   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547   -0.4317    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -0.4319    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -1.4238   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -3.5030   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -6.7512   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -5.9397   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -3.5028   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -1.2855   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    2.4186    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819   -0.4513   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3886   -0.5397   -3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8663    1.1641   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    0.7367   -3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2800    1.7530   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0896   -0.2666    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153    0.6064    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616    3.1466    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -0.2937    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.8362    2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    2.7778    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    4.0583    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.8892    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    0.6076    4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    3.2051    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    2.9452   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3015    1.7944    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945    2.7444    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 23 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
  8 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45  6  1  0
 39 10  1  0
 19 12  1  0
 38 21  1  0
 33 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  1
  8 53  1  1
 13 54  1  0
 14 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 22 59  1  0
 25 60  1  1
 27 61  1  1
 28 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  6
 30 66  1  0
 31 67  1  1
 32 68  1  0
 33 69  1  1
 34 70  1  0
 35 71  1  0
 37 72  1  0
 41 73  1  1
 42 74  1  0
 43 75  1  1
 44 76  1  0
 45 77  1  1
 46 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₉H₃₂O₁₇

Average Molecular Weight

652.5542

Monoisotopic Molecular Weight

652.163949598

IUPAC Name

[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1

InChI Key

QBFLREGYLMFMCL-DAYMEKKUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303048)

Food

Pulse

Bean

Broad bean (FooDB: FOOD00197)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.42	ALOGPS
logP	-0.92	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.03 m³·mol⁻¹	ChemAxon
Polarizability	62.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	238.742	32859911
AllCCS	[M+H-H2O]+	237.804	32859911
AllCCS	[M+Na]+	239.803	32859911
AllCCS	[M+NH4]+	239.572	32859911
AllCCS	[M-H]-	235.609	32859911
AllCCS	[M+Na-2H]-	238.358	32859911
AllCCS	[M+HCOO]-	241.504	32859911
DeepCCS	[M+H]+	235.805	30932474
DeepCCS	[M-H]-	233.909	30932474
DeepCCS	[M-2H]-	267.881	30932474
DeepCCS	[M+Na]+	241.771	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.74 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2072.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	106.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	343.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	388.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	417.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	713.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	441.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1457.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	379.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	372.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	287.2 seconds	40023050

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-(6''-acetyl-galactoside) 7-rhamnoside 10V, Positive-QTOF	splash10-0f7a-1112934000-2d01251f7bbe649794c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 20V, Positive-QTOF	splash10-0udj-0129710000-96986ebc75f36e193ed3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 40V, Positive-QTOF	splash10-0udi-3349300000-68d8f5d93f3fc7d32d9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 10V, Negative-QTOF	splash10-0a4i-9101224000-fa6ac7eb48f762902c6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 20V, Negative-QTOF	splash10-0a4i-9121410000-d9a01da69a3d1383502f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 40V, Negative-QTOF	splash10-0a4j-9154100000-4613b21395910501ddef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 10V, Positive-QTOF	splash10-0udi-0000009000-6060c31aa74f3ac83ea1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 20V, Positive-QTOF	splash10-0udi-0000009000-6f812332b7457e56953d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 40V, Positive-QTOF	splash10-0fr2-2090015000-c2ce8c68893daa97439b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 10V, Negative-QTOF	splash10-0udi-0000009000-db2157d94806028d4725	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 20V, Negative-QTOF	splash10-0udi-0030009000-34650c19449f4b33bf94	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 40V, Negative-QTOF	splash10-0awa-2591005000-6fcdc48a1f4d9882f0ed	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

FDB007494

KNApSAcK ID

Not Available

Chemspider ID

59696435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102470786

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-(6''-acetyl-galactoside) 7-rhamnoside (HMDB0303048)

MOL for HMDB0303048 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

3D MOL for HMDB0303048 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

3D SDF for HMDB0303048 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

3D-SDF for HMDB0303048 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

PDB for HMDB0303048 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

3D PDB for HMDB0303048 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

SMILES for HMDB0303048 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

INCHI for HMDB0303048 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

Structure for HMDB0303048 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

3D Structure for HMDB0303048 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra