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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:45:14 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039335

Secondary Accession Numbers

HMDB39335

Metabolite Identification

Common Name

Quercetin 7-glucuronoside 3-sophoroside

Description

Quercetin 7-glucuronoside 3-sophoroside belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Quercetin 7-glucuronoside 3-sophoroside has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), garden onion (var.), onion-family vegetables, garden onions (Allium cepa), and red onion. This could make quercetin 7-glucuronoside 3-sophoroside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 7-glucuronoside 3-sophoroside.

Structure

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


  Mrv0541 05061311012D          

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

HMDB0039335
     RDKit          3D
Quercetin 7-glucuronoside 3-sophoroside
 94 99  0  0  0  0  0  0  0  0999 V2000
    9.5270    4.0762    1.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7409    3.1192    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    2.8350    3.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293    2.2804    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    1.2998    1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384    0.4738    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    1.1572   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.9052   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    1.7770   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.6023   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    2.4658   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    0.5649   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    0.3809   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    1.1657   -1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -0.7033    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.8211    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.8973    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -2.1797   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -2.7544   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -3.2620   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -3.8697   -2.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.9213   -2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -1.9645   -2.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -0.5329   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -0.4958   -3.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.0721   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    0.0532   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    1.3509   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.8928   -1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7076    3.0791   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577    4.1492   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    4.3125   -2.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197    3.0269    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8429    3.3305   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4352    1.6437    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0028    0.7674   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    1.3734    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8721    0.1426    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -1.5051    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -2.6683    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -2.8967    2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -4.0952    2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304   -5.0463    3.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -6.2252    3.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -4.8401    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -5.8105    2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -3.6552    2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -1.2476    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.2885    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.0968    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752   -0.1118   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7412   -0.8780    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6600    1.0240   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    1.9353   -1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    1.7255    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0487    0.7784    0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    3.5626    4.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127    2.9534    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -0.3681    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    2.6018   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    3.2231   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -0.5178    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -3.7175   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -3.9817   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -2.4332   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -4.8191   -2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -2.3559   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.2021   -2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.1999   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -1.1085   -3.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    0.9573   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    2.0280   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3770    3.3758   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    3.9525   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    5.1445   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    4.4751   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068    3.7420    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2317    3.9119    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776    1.6880    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9727    0.6350   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    2.1913    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.3006    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -2.1608    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -4.2126    3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -6.9272    3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -5.7137    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -3.5100    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -0.7932    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.6717   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5083   -1.8427    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989    0.6027   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225    2.1059   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328    2.4995   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598    0.3362    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  0
  6 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
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 55  4  1  0
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 49 12  1  0
 26 17  1  0
 37 28  1  0
 47 40  1  0
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 50 88  1  0
 51 89  1  0
 52 90  1  0
 53 91  1  0
 54 92  1  0
 55 93  1  0
 56 94  1  0
M  END


  Mrv0541 05061311012D          

 56 61  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    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   -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
    5.0013   -2.8875    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
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
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    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  8  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  2  0  0  0  0
 28 23  1  0  0  0  0
 29 22  1  0  0  0  0
 30 28  1  0  0  0  0
 31 25  1  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 34  6  1  0  0  0  0
 35  7  1  0  0  0  0
 36 10  1  0  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  2  0  0  0  0
 42 20  1  0  0  0  0
 43 21  1  0  0  0  0
 44 22  1  0  0  0  0
 45 23  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  1  0  0  0  0
 48 30  2  0  0  0  0
 49 30  1  0  0  0  0
 50  9  1  0  0  0  0
 50 31  1  0  0  0  0
 51 13  1  0  0  0  0
 51 26  1  0  0  0  0
 52 14  1  0  0  0  0
 52 32  1  0  0  0  0
 53 15  1  0  0  0  0
 53 33  1  0  0  0  0
 54 27  1  0  0  0  0
 54 33  1  0  0  0  0
 55 28  1  0  0  0  0
 55 31  1  0  0  0  0
 56 29  1  0  0  0  0
 56 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039335

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)

> <INCHI_KEY>
MBLCMVKVVNMTFV-UHFFFAOYSA-N

> <FORMULA>
C33H38O23

> <MOLECULAR_WEIGHT>
802.641

> <EXACT_MASS>
802.180387522

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
74.17863728065333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-3.863464496999999

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.107126162463603

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7195801980141177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73199864980434

> <JCHEM_POLAR_SURFACE_AREA>
381.97000000000014

> <JCHEM_REFRACTIVITY>
173.7006000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039335
     RDKit          3D
Quercetin 7-glucuronoside 3-sophoroside
 94 99  0  0  0  0  0  0  0  0999 V2000
    9.5270    4.0762    1.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7409    3.1192    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    2.8350    3.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293    2.2804    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    1.2998    1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384    0.4738    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    1.1572   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.9052   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    1.7770   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.6023   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    2.4658   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    0.5649   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    0.3809   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    1.1657   -1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -0.7033    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.8211    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.8973    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -2.1797   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -2.7544   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -3.2620   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -3.8697   -2.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.9213   -2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -1.9645   -2.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -0.5329   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -0.4958   -3.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.0721   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    0.0532   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    1.3509   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.8928   -1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7076    3.0791   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577    4.1492   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    4.3125   -2.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197    3.0269    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8429    3.3305   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4352    1.6437    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0028    0.7674   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    1.3734    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8721    0.1426    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -1.5051    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -2.6683    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -2.8967    2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -4.0952    2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304   -5.0463    3.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -6.2252    3.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -4.8401    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -5.8105    2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -3.6552    2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -1.2476    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.2885    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.0968    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752   -0.1118   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7412   -0.8780    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6600    1.0240   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    1.9353   -1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    1.7255    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0487    0.7784    0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    3.5626    4.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127    2.9534    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -0.3681    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    2.6018   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    3.2231   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -0.5178    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -3.7175   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -3.9817   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -2.4332   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -4.8191   -2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -2.3559   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.2021   -2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.1999   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -1.1085   -3.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    0.9573   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    2.0280   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3770    3.3758   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    3.9525   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    5.1445   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    4.4751   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068    3.7420    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2317    3.9119    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776    1.6880    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9727    0.6350   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    2.1913    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.3006    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -2.1608    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -4.2126    3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -6.9272    3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -5.7137    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -3.5100    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -0.7932    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.6717   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5083   -1.8427    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989    0.6027   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225    2.1059   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328    2.4995   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598    0.3362    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
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 37 38  1  0
 15 39  2  0
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 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
 39 48  1  0
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  6 51  1  0
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 50 88  1  0
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 52 90  1  0
 53 91  1  0
 54 92  1  0
 55 93  1  0
 56 94  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   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      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   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      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   10                                                       
CONECT    3    8   11                                                       
CONECT    4    9   12                                                       
CONECT    5    9   13                                                       
CONECT    6   14   34                                                       
CONECT    7   15   35                                                       
CONECT    8    1    3   26                                                  
CONECT    9    4    5   50                                                  
CONECT   10    2   11   36                                                  
CONECT   11    3   10   37                                                  
CONECT   12    4   16   38                                                  
CONECT   13    5   16   51                                                  
CONECT   14    6   17   52                                                  
CONECT   15    7   18   53                                                  
CONECT   16   12   13   19                                                  
CONECT   17   14   20   39                                                  
CONECT   18   15   22   40                                                  
CONECT   19   16   27   41                                                  
CONECT   20   17   24   42                                                  
CONECT   21   23   25   43                                                  
CONECT   22   18   29   44                                                  
CONECT   23   21   28   45                                                  
CONECT   24   20   32   46                                                  
CONECT   25   21   31   47                                                  
CONECT   26    8   27   51                                                  
CONECT   27   19   26   54                                                  
CONECT   28   23   30   55                                                  
CONECT   29   22   33   56                                                  
CONECT   30   28   48   49                                                  
CONECT   31   25   50   55                                                  
CONECT   32   24   52   56                                                  
CONECT   33   29   53   54                                                  
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   30                                                            
CONECT   49   30                                                            
CONECT   50    9   31                                                       
CONECT   51   13   26                                                       
CONECT   52   14   32                                                       
CONECT   53   15   33                                                       
CONECT   54   27   33                                                       
CONECT   55   28   31                                                       
CONECT   56   29   32                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0039335
HETATM    1  O1  UNL     1       9.527   4.076   1.864  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.741   3.119   2.125  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.346   2.835   3.420  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.229   2.280   1.018  1.00  0.00           C  
HETATM    5  O3  UNL     1       7.403   1.300   1.497  1.00  0.00           O  
HETATM    6  C3  UNL     1       6.838   0.474   0.543  1.00  0.00           C  
HETATM    7  O4  UNL     1       5.827   1.157  -0.118  1.00  0.00           O  
HETATM    8  C4  UNL     1       4.486   0.905  -0.135  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.700   1.777  -0.900  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.342   1.602  -0.979  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.572   2.466  -1.735  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.694   0.565  -0.311  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.347   0.381  -0.386  1.00  0.00           C  
HETATM   14  O6  UNL     1      -0.346   1.166  -1.074  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.275  -0.703   0.317  1.00  0.00           C  
HETATM   16  O7  UNL     1      -1.543  -0.821   0.190  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.853  -0.897   0.124  1.00  0.00           C  
HETATM   18  O8  UNL     1      -3.338  -2.180  -0.033  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.170  -2.754  -1.253  1.00  0.00           C  
HETATM   20  C12 UNL     1      -4.552  -3.262  -1.713  1.00  0.00           C  
HETATM   21  O9  UNL     1      -4.440  -3.870  -2.965  1.00  0.00           O  
HETATM   22  C13 UNL     1      -2.620  -1.921  -2.356  1.00  0.00           C  
HETATM   23  O10 UNL     1      -1.220  -1.964  -2.426  1.00  0.00           O  
HETATM   24  C14 UNL     1      -3.153  -0.533  -2.343  1.00  0.00           C  
HETATM   25  O11 UNL     1      -4.252  -0.496  -3.226  1.00  0.00           O  
HETATM   26  C15 UNL     1      -3.514  -0.072  -0.984  1.00  0.00           C  
HETATM   27  O12 UNL     1      -4.893   0.053  -0.798  1.00  0.00           O  
HETATM   28  C16 UNL     1      -5.311   1.351  -0.521  1.00  0.00           C  
HETATM   29  O13 UNL     1      -6.069   1.893  -1.514  1.00  0.00           O  
HETATM   30  C17 UNL     1      -6.708   3.079  -1.251  1.00  0.00           C  
HETATM   31  C18 UNL     1      -5.658   4.149  -1.090  1.00  0.00           C  
HETATM   32  O14 UNL     1      -4.874   4.313  -2.204  1.00  0.00           O  
HETATM   33  C19 UNL     1      -7.520   3.027   0.019  1.00  0.00           C  
HETATM   34  O15 UNL     1      -8.843   3.330  -0.235  1.00  0.00           O  
HETATM   35  C20 UNL     1      -7.435   1.644   0.642  1.00  0.00           C  
HETATM   36  O16 UNL     1      -8.003   0.767  -0.263  1.00  0.00           O  
HETATM   37  C21 UNL     1      -5.957   1.373   0.823  1.00  0.00           C  
HETATM   38  O17 UNL     1      -5.872   0.143   1.484  1.00  0.00           O  
HETATM   39  C22 UNL     1       0.568  -1.505   1.045  1.00  0.00           C  
HETATM   40  C23 UNL     1       0.116  -2.668   1.836  1.00  0.00           C  
HETATM   41  C24 UNL     1      -1.123  -2.897   2.300  1.00  0.00           C  
HETATM   42  C25 UNL     1      -1.402  -4.095   2.961  1.00  0.00           C  
HETATM   43  C26 UNL     1      -0.430  -5.046   3.148  1.00  0.00           C  
HETATM   44  O18 UNL     1      -0.772  -6.225   3.818  1.00  0.00           O  
HETATM   45  C27 UNL     1       0.850  -4.840   2.685  1.00  0.00           C  
HETATM   46  O19 UNL     1       1.824  -5.810   2.882  1.00  0.00           O  
HETATM   47  C28 UNL     1       1.105  -3.655   2.037  1.00  0.00           C  
HETATM   48  O20 UNL     1       1.877  -1.248   1.057  1.00  0.00           O  
HETATM   49  C29 UNL     1       2.480  -0.288   0.440  1.00  0.00           C  
HETATM   50  C30 UNL     1       3.846  -0.097   0.508  1.00  0.00           C  
HETATM   51  C31 UNL     1       7.875  -0.112  -0.395  1.00  0.00           C  
HETATM   52  O21 UNL     1       8.741  -0.878   0.373  1.00  0.00           O  
HETATM   53  C32 UNL     1       8.660   1.024  -1.007  1.00  0.00           C  
HETATM   54  O22 UNL     1       7.792   1.935  -1.617  1.00  0.00           O  
HETATM   55  C33 UNL     1       9.352   1.725   0.167  1.00  0.00           C  
HETATM   56  O23 UNL     1      10.049   0.778   0.882  1.00  0.00           O  
HETATM   57  H1  UNL     1       8.137   3.563   4.102  1.00  0.00           H  
HETATM   58  H2  UNL     1       7.613   2.953   0.374  1.00  0.00           H  
HETATM   59  H3  UNL     1       6.364  -0.368   1.134  1.00  0.00           H  
HETATM   60  H4  UNL     1       4.169   2.602  -1.438  1.00  0.00           H  
HETATM   61  H5  UNL     1       1.994   3.223  -2.230  1.00  0.00           H  
HETATM   62  H6  UNL     1      -3.283  -0.518   1.117  1.00  0.00           H  
HETATM   63  H7  UNL     1      -2.574  -3.717  -1.186  1.00  0.00           H  
HETATM   64  H8  UNL     1      -4.962  -3.982  -0.980  1.00  0.00           H  
HETATM   65  H9  UNL     1      -5.271  -2.433  -1.846  1.00  0.00           H  
HETATM   66  H10 UNL     1      -4.198  -4.819  -2.832  1.00  0.00           H  
HETATM   67  H11 UNL     1      -2.949  -2.356  -3.371  1.00  0.00           H  
HETATM   68  H12 UNL     1      -0.950  -1.202  -2.998  1.00  0.00           H  
HETATM   69  H13 UNL     1      -2.400   0.200  -2.789  1.00  0.00           H  
HETATM   70  H14 UNL     1      -4.089  -1.108  -3.990  1.00  0.00           H  
HETATM   71  H15 UNL     1      -3.121   0.957  -0.843  1.00  0.00           H  
HETATM   72  H16 UNL     1      -4.398   2.028  -0.462  1.00  0.00           H  
HETATM   73  H17 UNL     1      -7.377   3.376  -2.075  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.998   3.952  -0.205  1.00  0.00           H  
HETATM   75  H19 UNL     1      -6.124   5.144  -0.839  1.00  0.00           H  
HETATM   76  H20 UNL     1      -3.939   4.475  -1.922  1.00  0.00           H  
HETATM   77  H21 UNL     1      -7.107   3.742   0.748  1.00  0.00           H  
HETATM   78  H22 UNL     1      -9.232   3.912   0.470  1.00  0.00           H  
HETATM   79  H23 UNL     1      -7.978   1.688   1.603  1.00  0.00           H  
HETATM   80  H24 UNL     1      -8.973   0.635  -0.132  1.00  0.00           H  
HETATM   81  H25 UNL     1      -5.528   2.191   1.458  1.00  0.00           H  
HETATM   82  H26 UNL     1      -6.037   0.301   2.456  1.00  0.00           H  
HETATM   83  H27 UNL     1      -1.880  -2.161   2.210  1.00  0.00           H  
HETATM   84  H28 UNL     1      -2.423  -4.213   3.307  1.00  0.00           H  
HETATM   85  H29 UNL     1      -0.068  -6.927   3.960  1.00  0.00           H  
HETATM   86  H30 UNL     1       2.777  -5.714   2.565  1.00  0.00           H  
HETATM   87  H31 UNL     1       2.109  -3.510   1.681  1.00  0.00           H  
HETATM   88  H32 UNL     1       4.406  -0.793   1.109  1.00  0.00           H  
HETATM   89  H33 UNL     1       7.421  -0.672  -1.223  1.00  0.00           H  
HETATM   90  H34 UNL     1       8.508  -1.843   0.331  1.00  0.00           H  
HETATM   91  H35 UNL     1       9.399   0.603  -1.724  1.00  0.00           H  
HETATM   92  H36 UNL     1       8.123   2.106  -2.536  1.00  0.00           H  
HETATM   93  H37 UNL     1      10.033   2.500  -0.188  1.00  0.00           H  
HETATM   94  H38 UNL     1      10.760   0.336   0.394  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   57
CONECT    4    5   55   58
CONECT    5    6
CONECT    6    7   51   59
CONECT    7    8
CONECT    8    9    9   50
CONECT    9   10   60
CONECT   10   11   12   12
CONECT   11   61
CONECT   12   13   49
CONECT   13   14   14   15
CONECT   15   16   39   39
CONECT   16   17
CONECT   17   18   26   62
CONECT   18   19
CONECT   19   20   22   63
CONECT   20   21   64   65
CONECT   21   66
CONECT   22   23   24   67
CONECT   23   68
CONECT   24   25   26   69
CONECT   25   70
CONECT   26   27   71
CONECT   27   28
CONECT   28   29   37   72
CONECT   29   30
CONECT   30   31   33   73
CONECT   31   32   74   75
CONECT   32   76
CONECT   33   34   35   77
CONECT   34   78
CONECT   35   36   37   79
CONECT   36   80
CONECT   37   38   81
CONECT   38   82
CONECT   39   40   48
CONECT   40   41   41   47
CONECT   41   42   83
CONECT   42   43   43   84
CONECT   43   44   45
CONECT   44   85
CONECT   45   46   47   47
CONECT   46   86
CONECT   47   87
CONECT   48   49
CONECT   49   50   50
CONECT   50   88
CONECT   51   52   53   89
CONECT   52   90
CONECT   53   54   55   91
CONECT   54   92
CONECT   55   56   93
CONECT   56   94
END

HMDB0039335
     RDKit          3D
Quercetin 7-glucuronoside 3-sophoroside
 94 99  0  0  0  0  0  0  0  0999 V2000
    9.5270    4.0762    1.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7409    3.1192    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    2.8350    3.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293    2.2804    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    1.2998    1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384    0.4738    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    1.1572   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.9052   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    1.7770   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.6023   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    2.4658   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    0.5649   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    0.3809   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    1.1657   -1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -0.7033    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.8211    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.8973    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -2.1797   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -2.7544   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -3.2620   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -3.8697   -2.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.9213   -2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -1.9645   -2.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -0.5329   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -0.4958   -3.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.0721   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    0.0532   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    1.3509   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.8928   -1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7076    3.0791   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577    4.1492   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    4.3125   -2.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197    3.0269    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8429    3.3305   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4352    1.6437    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0028    0.7674   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    1.3734    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8721    0.1426    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -1.5051    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -2.6683    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -2.8967    2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -4.0952    2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304   -5.0463    3.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -6.2252    3.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -4.8401    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -5.8105    2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -3.6552    2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -1.2476    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.2885    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.0968    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752   -0.1118   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7412   -0.8780    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6600    1.0240   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    1.9353   -1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    1.7255    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0487    0.7784    0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    3.5626    4.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127    2.9534    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -0.3681    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    2.6018   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    3.2231   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -0.5178    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -3.7175   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -3.9817   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -2.4332   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -4.8191   -2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -2.3559   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.2021   -2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.1999   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -1.1085   -3.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    0.9573   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    2.0280   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3770    3.3758   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    3.9525   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    5.1445   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    4.4751   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068    3.7420    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2317    3.9119    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776    1.6880    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9727    0.6350   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    2.1913    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.3006    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -2.1608    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -4.2126    3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -6.9272    3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -5.7137    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -3.5100    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -0.7932    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.6717   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5083   -1.8427    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989    0.6027   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225    2.1059   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328    2.4995   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598    0.3362    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  0
  6 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  4  1  0
 50  8  1  0
 49 12  1  0
 26 17  1  0
 37 28  1  0
 47 40  1  0
  3 57  1  0
  4 58  1  0
  6 59  1  0
  9 60  1  0
 11 61  1  0
 17 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 41 83  1  0
 42 84  1  0
 44 85  1  0
 46 86  1  0
 47 87  1  0
 50 88  1  0
 51 89  1  0
 52 90  1  0
 53 91  1  0
 54 92  1  0
 55 93  1  0
 56 94  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Quercetin 3-sophoroside-7-glucuronide	HMDB
6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₃H₃₈O₂₃

Average Molecular Weight

802.641

Monoisotopic Molecular Weight

802.180387522

IUPAC Name

6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

140163-57-1

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)

InChI Key

MBLCMVKVVNMTFV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039335)
Cytoplasm (HMDB: HMDB0039335)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039335)

Source

Endogenous

Endogenous (HMDB: HMDB0039335)

Plant

Plant (HMDB: HMDB0039335)

Exogenous

Food

Food (HMDB: HMDB0039335)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Not Available

Nutrient (HMDB: HMDB0039335)

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	14.1 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	-3.9	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	381.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.7 m³·mol⁻¹	ChemAxon
Polarizability	74.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	253.253	30932474
DeepCCS	[M-H]-	251.429	30932474
DeepCCS	[M-2H]-	284.991	30932474
DeepCCS	[M+Na]+	258.859	30932474
AllCCS	[M+H]+	254.9	32859911
AllCCS	[M+H-H2O]+	254.8	32859911
AllCCS	[M+NH4]+	254.9	32859911
AllCCS	[M+Na]+	254.9	32859911
AllCCS	[M-H]-	258.6	32859911
AllCCS	[M+Na-2H]-	262.5	32859911
AllCCS	[M+HCOO]-	266.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 7-glucuronoside 3-sophoroside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6061.3	Standard polar	33892256
Quercetin 7-glucuronoside 3-sophoroside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6337.7	Standard non polar	33892256
Quercetin 7-glucuronoside 3-sophoroside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	7239.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 10V, Positive-QTOF	splash10-0iti-0201709410-61eb811c9e53ec32b6f8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 20V, Positive-QTOF	splash10-0ik9-0204905000-22db177f14c72d2b626f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 40V, Positive-QTOF	splash10-0ik9-1816901200-b098e43f27e703a3f54a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 10V, Negative-QTOF	splash10-0fc0-2701429640-f3c081a0519562937d39	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 20V, Negative-QTOF	splash10-004i-1911615200-b86b2998dfbde165db8f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 40V, Negative-QTOF	splash10-004i-4911420000-a2b57b4b1a3e1f0bf230	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 10V, Positive-QTOF	splash10-0fb9-0000009040-1a553e83e75e7fa741e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 20V, Positive-QTOF	splash10-004i-0000009010-95fbed78a31726d73970	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 40V, Positive-QTOF	splash10-004i-0000009000-ab1396fbffcfda32d16e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 10V, Negative-QTOF	splash10-0udi-0000000090-a669e83aa9a720348623	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 20V, Negative-QTOF	splash10-0udi-0000005090-43dad6ac175b768aa906	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronoside 3-sophoroside 40V, Negative-QTOF	splash10-004i-0000009010-f4739640fc24bf936f0d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018888

KNApSAcK ID

C00005466

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

74978169

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 7-glucuronoside 3-sophoroside (HMDB0039335)

MOL for HMDB0039335 (Quercetin 7-glucuronoside 3-sophoroside)

3D MOL for HMDB0039335 (Quercetin 7-glucuronoside 3-sophoroside)

3D SDF for HMDB0039335 (Quercetin 7-glucuronoside 3-sophoroside)

3D-SDF for HMDB0039335 (Quercetin 7-glucuronoside 3-sophoroside)

PDB for HMDB0039335 (Quercetin 7-glucuronoside 3-sophoroside)

3D PDB for HMDB0039335 (Quercetin 7-glucuronoside 3-sophoroside)

SMILES for HMDB0039335 (Quercetin 7-glucuronoside 3-sophoroside)

INCHI for HMDB0039335 (Quercetin 7-glucuronoside 3-sophoroside)

Structure for HMDB0039335 (Quercetin 7-glucuronoside 3-sophoroside)

3D Structure for HMDB0039335 (Quercetin 7-glucuronoside 3-sophoroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra