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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:11 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0032009

Secondary Accession Numbers

HMDB32009

Metabolite Identification

Common Name

Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside

Description

Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position. Based on a literature review very few articles have been published on Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside.

Structure

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


  Mrv0541 05061306182D          

 64 70  0  0  0  0            999 V2000
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  1  0  0  0  0
 33 11  1  0  0  0  0
 33 28  1  0  0  0  0
 34 12  1  0  0  0  0
 35 24  1  0  0  0  0
 35 34  2  0  0  0  0
 36 29  1  0  0  0  0
 37 32  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40  8  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 43 16  1  0  0  0  0
 44 21  1  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  2  0  0  0  0
 48 25  1  0  0  0  0
 49 26  1  0  0  0  0
 50 27  1  0  0  0  0
 51 28  1  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 56  9  1  0  0  0  0
 56 36  1  0  0  0  0
 57 10  1  0  0  0  0
 57 36  1  0  0  0  0
 58 11  1  0  0  0  0
 58 37  1  0  0  0  0
 59 13  1  0  0  0  0
 59 38  1  0  0  0  0
 60 17  1  0  0  0  0
 60 34  1  0  0  0  0
 61 18  1  0  0  0  0
 61 39  1  0  0  0  0
 62 19  1  0  0  0  0
 62 38  1  0  0  0  0
 63 33  1  0  0  0  0
 63 39  1  0  0  0  0
 64 35  1  0  0  0  0
 64 37  1  0  0  0  0
M  END

HMDB0032009
     RDKit          3D
Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside
114120  0  0  0  0  0  0  0  0999 V2000
    9.0081   -3.9202   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234   -3.5567   -2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508   -2.2117   -2.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -1.7554   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271   -0.3469   -1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    0.2547   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.7426   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    2.3237   -0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    2.1071    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    2.6738    0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    1.9522    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    0.6198    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.0531    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.3700   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    0.6766    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.1360    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -1.0815    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    0.9049    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    0.2408    0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.0543   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -1.3725   -0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -1.6722   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -1.6108    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -0.8138   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644   -1.0785   -0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -1.4838   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0353   -2.7927   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1155   -3.1485   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8783   -3.0681    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0599   -3.4523    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3888   -2.4307   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8721   -2.9064   -1.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2147   -0.9491   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2525   -0.3620   -1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -0.5021   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0932    0.0126   -2.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    0.6453   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1721    1.4829   -1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    0.9014   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.7325   -2.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030    2.2153    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    3.1542    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    2.7249    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    3.6492    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    5.0010    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    5.9090    1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    5.4092    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    6.7995    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    4.5112    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    2.7366    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    2.0392    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    2.6330    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    2.7562    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    2.2726    2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    2.4589    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3962    3.5096    1.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817    2.4055   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3131    3.6575   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -2.3683   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752   -2.3050    0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -3.7784   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -4.5970   -0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681   -4.3218   -2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456   -5.6474   -2.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -3.2645   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708   -3.8751   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3282   -4.9570   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361   -3.8255   -3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947   -1.9551   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.0423    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292   -0.1615   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    1.9153   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    1.0324    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    0.0785    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -2.0480   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    0.0680   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -2.7330   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -2.6303    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114   -0.8854    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.3008    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7063   -0.9952   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3046   -1.4484   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3184   -4.2367   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4936   -2.0968    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0650   -3.8215    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1626   -2.9070    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1545   -2.7009    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7796   -2.5782   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3325   -0.5254    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8029    0.2611   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5448    0.4243   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3972    0.9538   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    0.7916    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306182D          

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M  END
> <DATABASE_ID>
HMDB0032009

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O25/c1-10-21(44)25(48)29(52)36(57-10)56-9-19-23(46)27(50)30(53)38(62-19)59-13-6-16(43)20-17(7-13)60-34(12-3-4-14(41)15(42)5-12)35(24(20)47)64-37-32(55)28(51)33(11(2)58-37)63-39-31(54)26(49)22(45)18(8-40)61-39/h3-7,10-11,18-19,21-23,25-33,36-46,48-55H,8-9H2,1-2H3

> <INCHI_KEY>
QLLBJLPRDZPFEQ-UHFFFAOYSA-N

> <FORMULA>
C39H50O25

> <MOLECULAR_WEIGHT>
918.7993

> <EXACT_MASS>
918.26411715

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
88.03250145551115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-3.8607547473333317

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.746663766095185

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107059378993384

> <JCHEM_PKA_STRONGEST_BASIC>
-3.683697864099032

> <JCHEM_POLAR_SURFACE_AREA>
403.5900000000002

> <JCHEM_REFRACTIVITY>
203.15910000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032009
     RDKit          3D
Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside
114120  0  0  0  0  0  0  0  0999 V2000
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   -5.2893    3.2944    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -14.671   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    4   12                                                       
CONECT    4    3   14                                                       
CONECT    5   12   15                                                       
CONECT    6   13   16                                                       
CONECT    7   13   17                                                       
CONECT    8   18   40                                                       
CONECT    9   19   56                                                       
CONECT   10    1   21   57                                                  
CONECT   11    2   33   58                                                  
CONECT   12    3    5   34                                                  
CONECT   13    6    7   59                                                  
CONECT   14    4   15   41                                                  
CONECT   15    5   14   42                                                  
CONECT   16    6   20   43                                                  
CONECT   17    7   20   60                                                  
CONECT   18    8   22   61                                                  
CONECT   19    9   23   62                                                  
CONECT   20   16   17   24                                                  
CONECT   21   10   25   44                                                  
CONECT   22   18   26   45                                                  
CONECT   23   19   27   46                                                  
CONECT   24   20   35   47                                                  
CONECT   25   21   29   48                                                  
CONECT   26   22   31   49                                                  
CONECT   27   23   30   50                                                  
CONECT   28   32   33   51                                                  
CONECT   29   25   36   52                                                  
CONECT   30   27   38   53                                                  
CONECT   31   26   39   54                                                  
CONECT   32   28   37   55                                                  
CONECT   33   11   28   63                                                  
CONECT   34   12   35   60                                                  
CONECT   35   24   34   64                                                  
CONECT   36   29   56   57                                                  
CONECT   37   32   58   64                                                  
CONECT   38   30   59   62                                                  
CONECT   39   31   61   63                                                  
CONECT   40    8                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56    9   36                                                       
CONECT   57   10   36                                                       
CONECT   58   11   37                                                       
CONECT   59   13   38                                                       
CONECT   60   17   34                                                       
CONECT   61   18   39                                                       
CONECT   62   19   38                                                       
CONECT   63   33   39                                                       
CONECT   64   35   37                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

COMPND    HMDB0032009
HETATM    1  C1  UNL     1       9.008  -3.920  -1.659  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.923  -3.557  -2.648  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.651  -2.212  -2.671  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.183  -1.755  -1.458  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.127  -0.347  -1.553  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.005   0.255  -0.694  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.982   1.743  -0.887  1.00  0.00           C  
HETATM    8  O3  UNL     1       6.781   2.324  -0.693  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.301   2.107   0.601  1.00  0.00           C  
HETATM   10  O4  UNL     1       5.002   2.674   0.723  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.845   1.952   0.628  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.726   0.620   0.337  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.497  -0.053   0.258  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.486  -1.370  -0.036  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.363   0.677   0.487  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.096   0.136   0.430  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.058  -1.082   0.164  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.051   0.905   0.663  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.247   0.241   0.563  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.855  -0.054  -0.682  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.218  -1.373  -0.698  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.494  -1.672  -0.302  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.561  -1.611   1.211  1.00  0.00           C  
HETATM   24  C16 UNL     1      -5.573  -0.814  -0.900  1.00  0.00           C  
HETATM   25  O9  UNL     1      -6.764  -1.078  -0.236  1.00  0.00           O  
HETATM   26  C17 UNL     1      -7.795  -1.484  -1.119  1.00  0.00           C  
HETATM   27  O10 UNL     1      -8.035  -2.793  -0.857  1.00  0.00           O  
HETATM   28  C18 UNL     1      -9.116  -3.149  -0.126  1.00  0.00           C  
HETATM   29  C19 UNL     1      -8.878  -3.068   1.381  1.00  0.00           C  
HETATM   30  O11 UNL     1     -10.060  -3.452   2.001  1.00  0.00           O  
HETATM   31  C20 UNL     1     -10.389  -2.431  -0.518  1.00  0.00           C  
HETATM   32  O12 UNL     1     -10.872  -2.906  -1.729  1.00  0.00           O  
HETATM   33  C21 UNL     1     -10.215  -0.949  -0.573  1.00  0.00           C  
HETATM   34  O13 UNL     1     -11.252  -0.362  -1.301  1.00  0.00           O  
HETATM   35  C22 UNL     1      -8.878  -0.502  -1.057  1.00  0.00           C  
HETATM   36  O14 UNL     1      -9.093   0.013  -2.361  1.00  0.00           O  
HETATM   37  C23 UNL     1      -5.232   0.645  -0.651  1.00  0.00           C  
HETATM   38  O15 UNL     1      -6.172   1.483  -1.288  1.00  0.00           O  
HETATM   39  C24 UNL     1      -3.869   0.901  -1.195  1.00  0.00           C  
HETATM   40  O16 UNL     1      -4.010   0.733  -2.620  1.00  0.00           O  
HETATM   41  C25 UNL     1      -0.903   2.215   0.959  1.00  0.00           C  
HETATM   42  C26 UNL     1      -2.024   3.154   1.248  1.00  0.00           C  
HETATM   43  C27 UNL     1      -3.287   2.725   1.556  1.00  0.00           C  
HETATM   44  C28 UNL     1      -4.301   3.649   1.787  1.00  0.00           C  
HETATM   45  C29 UNL     1      -4.078   5.001   1.716  1.00  0.00           C  
HETATM   46  O17 UNL     1      -5.105   5.909   1.950  1.00  0.00           O  
HETATM   47  C30 UNL     1      -2.785   5.409   1.402  1.00  0.00           C  
HETATM   48  O18 UNL     1      -2.582   6.799   1.336  1.00  0.00           O  
HETATM   49  C31 UNL     1      -1.784   4.511   1.174  1.00  0.00           C  
HETATM   50  O19 UNL     1       0.313   2.737   1.009  1.00  0.00           O  
HETATM   51  C32 UNL     1       1.405   2.039   0.790  1.00  0.00           C  
HETATM   52  C33 UNL     1       2.642   2.633   0.851  1.00  0.00           C  
HETATM   53  C34 UNL     1       7.219   2.756   1.585  1.00  0.00           C  
HETATM   54  O20 UNL     1       6.863   2.273   2.867  1.00  0.00           O  
HETATM   55  C35 UNL     1       8.653   2.459   1.396  1.00  0.00           C  
HETATM   56  O21 UNL     1       9.396   3.510   1.985  1.00  0.00           O  
HETATM   57  C36 UNL     1       9.082   2.405  -0.052  1.00  0.00           C  
HETATM   58  O22 UNL     1       9.313   3.657  -0.578  1.00  0.00           O  
HETATM   59  C37 UNL     1       5.909  -2.368  -1.020  1.00  0.00           C  
HETATM   60  O23 UNL     1       5.875  -2.305   0.396  1.00  0.00           O  
HETATM   61  C38 UNL     1       5.693  -3.778  -1.467  1.00  0.00           C  
HETATM   62  O24 UNL     1       5.789  -4.597  -0.320  1.00  0.00           O  
HETATM   63  C39 UNL     1       6.668  -4.322  -2.451  1.00  0.00           C  
HETATM   64  O25 UNL     1       7.046  -5.647  -2.123  1.00  0.00           O  
HETATM   65  H1  UNL     1       9.867  -3.265  -1.891  1.00  0.00           H  
HETATM   66  H2  UNL     1       8.671  -3.875  -0.619  1.00  0.00           H  
HETATM   67  H3  UNL     1       9.328  -4.957  -1.872  1.00  0.00           H  
HETATM   68  H4  UNL     1       8.336  -3.826  -3.664  1.00  0.00           H  
HETATM   69  H5  UNL     1       7.995  -1.955  -0.695  1.00  0.00           H  
HETATM   70  H6  UNL     1       7.865  -0.042   0.368  1.00  0.00           H  
HETATM   71  H7  UNL     1       9.029  -0.161  -0.950  1.00  0.00           H  
HETATM   72  H8  UNL     1       8.294   1.915  -1.960  1.00  0.00           H  
HETATM   73  H9  UNL     1       6.215   1.032   0.812  1.00  0.00           H  
HETATM   74  H10 UNL     1       4.647   0.078   0.152  1.00  0.00           H  
HETATM   75  H11 UNL     1       1.811  -2.048  -0.148  1.00  0.00           H  
HETATM   76  H12 UNL     1      -1.977   0.068  -1.426  1.00  0.00           H  
HETATM   77  H13 UNL     1      -4.775  -2.733  -0.575  1.00  0.00           H  
HETATM   78  H14 UNL     1      -4.746  -2.630   1.664  1.00  0.00           H  
HETATM   79  H15 UNL     1      -5.311  -0.885   1.577  1.00  0.00           H  
HETATM   80  H16 UNL     1      -3.583  -1.301   1.671  1.00  0.00           H  
HETATM   81  H17 UNL     1      -5.706  -0.995  -1.987  1.00  0.00           H  
HETATM   82  H18 UNL     1      -7.305  -1.448  -2.139  1.00  0.00           H  
HETATM   83  H19 UNL     1      -9.318  -4.237  -0.319  1.00  0.00           H  
HETATM   84  H20 UNL     1      -8.494  -2.097   1.697  1.00  0.00           H  
HETATM   85  H21 UNL     1      -8.065  -3.822   1.604  1.00  0.00           H  
HETATM   86  H22 UNL     1     -10.163  -2.907   2.828  1.00  0.00           H  
HETATM   87  H23 UNL     1     -11.154  -2.701   0.244  1.00  0.00           H  
HETATM   88  H24 UNL     1     -11.780  -2.578  -1.898  1.00  0.00           H  
HETATM   89  H25 UNL     1     -10.333  -0.525   0.472  1.00  0.00           H  
HETATM   90  H26 UNL     1     -11.803   0.261  -0.782  1.00  0.00           H  
HETATM   91  H27 UNL     1      -8.545   0.424  -0.487  1.00  0.00           H  
HETATM   92  H28 UNL     1      -9.397   0.954  -2.325  1.00  0.00           H  
HETATM   93  H29 UNL     1      -5.288   0.792   0.441  1.00  0.00           H  
HETATM   94  H30 UNL     1      -5.654   2.270  -1.593  1.00  0.00           H  
HETATM   95  H31 UNL     1      -3.603   1.953  -1.088  1.00  0.00           H  
HETATM   96  H32 UNL     1      -3.884  -0.241  -2.777  1.00  0.00           H  
HETATM   97  H33 UNL     1      -3.493   1.661   1.642  1.00  0.00           H  
HETATM   98  H34 UNL     1      -5.289   3.294   2.027  1.00  0.00           H  
HETATM   99  H35 UNL     1      -4.922   6.900   1.893  1.00  0.00           H  
HETATM  100  H36 UNL     1      -1.645   7.102   1.109  1.00  0.00           H  
HETATM  101  H37 UNL     1      -0.793   4.859   0.931  1.00  0.00           H  
HETATM  102  H38 UNL     1       2.658   3.709   1.092  1.00  0.00           H  
HETATM  103  H39 UNL     1       6.989   3.862   1.547  1.00  0.00           H  
HETATM  104  H40 UNL     1       6.301   2.923   3.324  1.00  0.00           H  
HETATM  105  H41 UNL     1       8.962   1.545   1.959  1.00  0.00           H  
HETATM  106  H42 UNL     1       8.866   4.317   2.128  1.00  0.00           H  
HETATM  107  H43 UNL     1       9.985   1.785  -0.130  1.00  0.00           H  
HETATM  108  H44 UNL     1       9.899   4.140   0.080  1.00  0.00           H  
HETATM  109  H45 UNL     1       5.059  -1.749  -1.361  1.00  0.00           H  
HETATM  110  H46 UNL     1       6.801  -2.145   0.760  1.00  0.00           H  
HETATM  111  H47 UNL     1       4.655  -3.936  -1.823  1.00  0.00           H  
HETATM  112  H48 UNL     1       4.952  -4.528   0.187  1.00  0.00           H  
HETATM  113  H49 UNL     1       6.159  -4.424  -3.446  1.00  0.00           H  
HETATM  114  H50 UNL     1       6.373  -6.072  -1.521  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   63   68
CONECT    3    4
CONECT    4    5   59   69
CONECT    5    6
CONECT    6    7   70   71
CONECT    7    8   57   72
CONECT    8    9
CONECT    9   10   53   73
CONECT   10   11
CONECT   11   12   12   52
CONECT   12   13   74
CONECT   13   14   15   15
CONECT   14   75
CONECT   15   16   51
CONECT   16   17   17   18
CONECT   18   19   41   41
CONECT   19   20
CONECT   20   21   39   76
CONECT   21   22
CONECT   22   23   24   77
CONECT   23   78   79   80
CONECT   24   25   37   81
CONECT   25   26
CONECT   26   27   35   82
CONECT   27   28
CONECT   28   29   31   83
CONECT   29   30   84   85
CONECT   30   86
CONECT   31   32   33   87
CONECT   32   88
CONECT   33   34   35   89
CONECT   34   90
CONECT   35   36   91
CONECT   36   92
CONECT   37   38   39   93
CONECT   38   94
CONECT   39   40   95
CONECT   40   96
CONECT   41   42   50
CONECT   42   43   43   49
CONECT   43   44   97
CONECT   44   45   45   98
CONECT   45   46   47
CONECT   46   99
CONECT   47   48   49   49
CONECT   48  100
CONECT   49  101
CONECT   50   51
CONECT   51   52   52
CONECT   52  102
CONECT   53   54   55  103
CONECT   54  104
CONECT   55   56   57  105
CONECT   56  106
CONECT   57   58  107
CONECT   58  108
CONECT   59   60   61  109
CONECT   60  110
CONECT   61   62   63  111
CONECT   62  112
CONECT   63   64  113
CONECT   64  114
END

HMDB0032009
     RDKit          3D
Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside
114120  0  0  0  0  0  0  0  0999 V2000
    9.0081   -3.9202   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234   -3.5567   -2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508   -2.2117   -2.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -1.7554   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271   -0.3469   -1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    0.2547   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.7426   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    2.3237   -0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    2.1071    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    2.6738    0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    1.9522    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    0.6198    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.0531    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.3700   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    0.6766    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.1360    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -1.0815    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    0.9049    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    0.2408    0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.0543   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -1.3725   -0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -1.6722   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -1.6108    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -0.8138   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644   -1.0785   -0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -1.4838   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0353   -2.7927   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1155   -3.1485   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8783   -3.0681    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0599   -3.4523    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3888   -2.4307   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8721   -2.9064   -1.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2147   -0.9491   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2525   -0.3620   -1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -0.5021   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0932    0.0126   -2.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    0.6453   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1721    1.4829   -1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    0.9014   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.7325   -2.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030    2.2153    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    3.1542    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    2.7249    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    3.6492    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    5.0010    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    5.9090    1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    5.4092    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    6.7995    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    4.5112    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    2.7366    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    2.0392    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    2.6330    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    2.7562    1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    2.2726    2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    2.4589    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3962    3.5096    1.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817    2.4055   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3131    3.6575   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -2.3683   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752   -2.3050    0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -3.7784   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -4.5970   -0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681   -4.3218   -2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456   -5.6474   -2.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -3.2645   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708   -3.8751   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3282   -4.9570   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361   -3.8255   -3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947   -1.9551   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.0423    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292   -0.1615   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    1.9153   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    1.0324    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    0.0785    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0650   -3.8215    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8839   -0.2407   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    1.6605    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    3.2944    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    6.9000    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    7.1018    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    4.8591    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    3.7087    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891    3.8618    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006    2.9232    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9621    1.5453    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    4.3175    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852    1.7851   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    4.1404    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591   -1.7486   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013   -2.1452    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -3.9364   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -4.5278    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -4.4245   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -6.0716   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Quercetin 3-glucosyl-(1->4)-rhamnoside-7-rutinoside	HMDB

Chemical Formula

C₃₉H₅₀O₂₅

Average Molecular Weight

918.7993

Monoisotopic Molecular Weight

918.26411715

IUPAC Name

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

Traditional Name

CAS Registry Number

187410-77-1

SMILES

CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H50O25/c1-10-21(44)25(48)29(52)36(57-10)56-9-19-23(46)27(50)30(53)38(62-19)59-13-6-16(43)20-17(7-13)60-34(12-3-4-14(41)15(42)5-12)35(24(20)47)64-37-32(55)28(51)33(11(2)58-37)63-39-31(54)26(49)22(45)18(8-40)61-39/h3-7,10-11,18-19,21-23,25-33,36-46,48-55H,8-9H2,1-2H3

InChI Key

QLLBJLPRDZPFEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C20-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

Gibberellane-6-carboxylic acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032009)
Cytoplasm (HMDB: HMDB0032009)

Source

Endogenous

Endogenous (HMDB: HMDB0032009)

Plant

Plant (HMDB: HMDB0032009)

Exogenous

Food

Food (HMDB: HMDB0032009)

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
Water Solubility	12.2 g/L	ALOGPS
logP	-0.64	ALOGPS
logP	-3.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	403.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	203.16 m³·mol⁻¹	ChemAxon
Polarizability	88.03 Å³	ChemAxon
Number of Rings	7	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]+	279.271	30932474
DeepCCS	[M-H]-	277.237	30932474
DeepCCS	[M-2H]-	311.133	30932474
DeepCCS	[M+Na]+	285.29	30932474
AllCCS	[M+H]+	270.6	32859911
AllCCS	[M+H-H2O]+	271.1	32859911
AllCCS	[M+NH4]+	270.1	32859911
AllCCS	[M+Na]+	269.9	32859911
AllCCS	[M-H]-	275.2	32859911
AllCCS	[M+Na-2H]-	280.3	32859911
AllCCS	[M+HCOO]-	285.9	32859911

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-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 10V, Positive-QTOF	splash10-0w2l-0313497808-03f6f2f0ec5919a37e1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 20V, Positive-QTOF	splash10-0gvn-0417946301-c5e9a1994feb952a0638	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 40V, Positive-QTOF	splash10-0f6t-1729834101-5a1f305e532b1c56f508	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 10V, Negative-QTOF	splash10-0aos-3753149555-af863932fdeb1179b7b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 20V, Negative-QTOF	splash10-0btd-3913146430-8670380395f4753973b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 40V, Negative-QTOF	splash10-0bvj-4836519000-e46f61cf0c4513bce507	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 10V, Positive-QTOF	splash10-014i-0000000009-38f5c05464fe17068c2b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 20V, Positive-QTOF	splash10-014i-0000000009-9beb13e4e736ad37f0cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 40V, Positive-QTOF	splash10-03xr-2000900113-a4df7f3ab277e9fbf2e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 10V, Negative-QTOF	splash10-014i-0000000009-ea337940fd1b5c8b6948	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 20V, Negative-QTOF	splash10-014i-0000300019-aafd1987e69da8196e02	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside 40V, Negative-QTOF	splash10-0avm-2500910031-6e137a36b907a0d36ad3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008707

KNApSAcK ID

C00013859

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74978230

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside (HMDB0032009)

MOL for HMDB0032009 (Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside)

3D MOL for HMDB0032009 (Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside)

3D SDF for HMDB0032009 (Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside)

3D-SDF for HMDB0032009 (Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside)

PDB for HMDB0032009 (Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside)

3D PDB for HMDB0032009 (Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside)

SMILES for HMDB0032009 (Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside)

INCHI for HMDB0032009 (Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside)

Structure for HMDB0032009 (Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside)

3D Structure for HMDB0032009 (Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra