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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:06:49 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038769

Secondary Accession Numbers

HMDB38769

Metabolite Identification

Common Name

Kaempferol 3-sophoroside 7-glucuronide

Description

Kaempferol 3-sophoroside 7-glucuronide 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. Kaempferol 3-sophoroside 7-glucuronide has been detected, but not quantified in, several different foods, such as green onion, onion-family vegetables, garden onion (var.), red onion, and garden onions (Allium cepa). This could make kaempferol 3-sophoroside 7-glucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-sophoroside 7-glucuronide.

Structure

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

  Mrv0541 05061310382D          

 55 60  0  0  0  0            999 V2000
    3.5724   -0.4125    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
    4.2868    0.0000    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
   -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
    4.2868    0.8250    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
    0.0000   -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
   -0.7145    2.0625    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
   -1.4289    2.4750    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
   -0.7145    1.2375    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
   -2.1434    2.0625    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
   -1.4289    0.8250    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
    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
    0.0000    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
   -1.4289    3.3000    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  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  9  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  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36 10  1  0  0  0  0
 37 12  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  2  0  0  0  0
 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 25  1  0  0  0  0
 47 30  2  0  0  0  0
 48 30  1  0  0  0  0
 49 11  1  0  0  0  0
 49 31  1  0  0  0  0
 50 13  1  0  0  0  0
 50 26  1  0  0  0  0
 51 14  1  0  0  0  0
 51 32  1  0  0  0  0
 52 15  1  0  0  0  0
 52 33  1  0  0  0  0
 53 27  1  0  0  0  0
 53 33  1  0  0  0  0
 54 28  1  0  0  0  0
 54 31  1  0  0  0  0
 55 29  1  0  0  0  0
 55 32  1  0  0  0  0
M  END

HMDB0038769
     RDKit          3D
Kaempferol 3-sophoroside 7-glucuronide
 93 98  0  0  0  0  0  0  0  0999 V2000
    7.6532    3.2261    0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160    2.7494    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7785    3.5543    0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375    1.4064   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0409    0.7429   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    0.2862    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -0.3334   -0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.1555   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    0.7332    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.8940    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.7741    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    0.1825    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.3460    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    1.1371    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.3741   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.1196   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -0.7088    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.1869    2.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -1.1587    3.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.7140    4.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.4881    4.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -1.4526    3.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -1.5415    4.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -0.3182    2.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    0.7947    3.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -0.0990    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -0.1998    0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.6665   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    1.0883   -0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7612    2.2522   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0713    2.7353   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533    3.8921   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0077    1.9340   -2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3842    1.7565   -2.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206    0.6603   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588   -0.4458   -2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    0.4606   -2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    1.3309   -2.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -1.2195   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -2.0221   -2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -1.8844   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -2.7136   -3.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -3.6757   -3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -4.4944   -4.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -3.8150   -3.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -2.9913   -2.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658   -1.3546   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.7000   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8431   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632   -0.7717    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242   -1.9383    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669   -0.2479    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    0.4395    2.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9397    0.5409    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   -0.3961   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7506    4.5716    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983    1.6149   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405    1.1297    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    1.3242    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    2.3012    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -1.7558    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -2.1088    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -0.4901    4.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -1.4458    5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.6527    5.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -2.3912    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -1.6294    4.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605   -0.6315    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    0.6501    4.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.0251    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.6531   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245    3.0584   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8909    2.8684    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8275    1.9161   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3656    4.1438   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6766    2.8215   -3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8051    2.6008   -3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0865    0.7284   -4.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8790   -0.4667   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -0.5544   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    1.1624   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -1.1528   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -2.6251   -3.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -5.2104   -5.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -4.5697   -4.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -3.1443   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.5399   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -0.9797    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -2.5189    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7909   -1.1557    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    0.7132    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7314    1.1114    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9693   -0.8735   -0.8115 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
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 39 47  1  0
 47 48  1  0
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  6 50  1  0
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 48 12  1  0
 26 17  1  0
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  3 56  1  0
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  6 58  1  0
  9 59  1  0
 11 60  1  0
 17 61  1  0
 19 62  1  0
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 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
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 25 69  1  0
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 28 71  1  0
 30 72  1  0
 31 73  1  0
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 36 79  1  0
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 46 86  1  0
 49 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
M  END

  Mrv0541 05061310382D          

 55 60  0  0  0  0            999 V2000
    3.5724   -0.4125    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
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  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  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
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 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  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  2  0  0  0  0
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 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  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36 10  1  0  0  0  0
 37 12  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  2  0  0  0  0
 41 20  1  0  0  0  0
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 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 25  1  0  0  0  0
 47 30  2  0  0  0  0
 48 30  1  0  0  0  0
 49 11  1  0  0  0  0
 49 31  1  0  0  0  0
 50 13  1  0  0  0  0
 50 26  1  0  0  0  0
 51 14  1  0  0  0  0
 51 32  1  0  0  0  0
 52 15  1  0  0  0  0
 52 33  1  0  0  0  0
 53 27  1  0  0  0  0
 53 33  1  0  0  0  0
 54 28  1  0  0  0  0
 54 31  1  0  0  0  0
 55 29  1  0  0  0  0
 55 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038769

> <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=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48)

> <INCHI_KEY>
BMGVSLWMOUPXTF-UHFFFAOYSA-N

> <FORMULA>
C33H38O22

> <MOLECULAR_WEIGHT>
786.6416

> <EXACT_MASS>
786.1854729

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
73.44391609161593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <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}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-3.559899175333332

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.102039733097001

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7195925726322336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

> <JCHEM_POLAR_SURFACE_AREA>
361.7400000000001

> <JCHEM_REFRACTIVITY>
171.7197000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+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}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038769
     RDKit          3D
Kaempferol 3-sophoroside 7-glucuronide
 93 98  0  0  0  0  0  0  0  0999 V2000
    7.6532    3.2261    0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160    2.7494    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7785    3.5543    0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375    1.4064   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0409    0.7429   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    0.2862    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -0.3334   -0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.1555   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    0.7332    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.8940    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.7741    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    0.1825    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.3460    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    1.1371    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.3741   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.1196   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -0.7088    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.1869    2.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -1.1587    3.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.7140    4.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.4881    4.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -1.4526    3.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -1.5415    4.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -0.3182    2.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    0.7947    3.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -0.0990    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -0.1998    0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.6665   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    1.0883   -0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7612    2.2522   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0713    2.7353   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533    3.8921   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0077    1.9340   -2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3842    1.7565   -2.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206    0.6603   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588   -0.4458   -2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    0.4606   -2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    1.3309   -2.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -1.2195   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -2.0221   -2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -1.8844   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -2.7136   -3.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -3.6757   -3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -4.4944   -4.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -3.8150   -3.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -2.9913   -2.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658   -1.3546   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.7000   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8431   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632   -0.7717    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242   -1.9383    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669   -0.2479    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    0.4395    2.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9397    0.5409    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   -0.3961   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7506    4.5716    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983    1.6149   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405    1.1297    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    1.3242    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    2.3012    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -1.7558    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -2.1088    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -0.4901    4.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -1.4458    5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.6527    5.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -2.3912    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -1.6294    4.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605   -0.6315    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    0.6501    4.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.0251    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.6531   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245    3.0584   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8909    2.8684    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8275    1.9161   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3656    4.1438   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6766    2.8215   -3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8051    2.6008   -3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0865    0.7284   -4.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8790   -0.4667   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -0.5544   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    1.1624   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -1.1528   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -2.6251   -3.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -5.2104   -5.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -4.5697   -4.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -3.1443   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.5399   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -0.9797    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -2.5189    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7909   -1.1557    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    0.7132    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7314    1.1114    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9693   -0.8735   -0.8115 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
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 18 19  1  0
 19 20  1  0
 20 21  1  0
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 35 37  1  0
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 15 39  2  0
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 40 41  2  0
 41 42  1  0
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 43 44  1  0
 43 45  1  0
 45 46  2  0
 39 47  1  0
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  6 50  1  0
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 54  4  1  0
 49  8  1  0
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 37 80  1  0
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 51 89  1  0
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 53 91  1  0
 54 92  1  0
 55 93  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   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      -1.334  -0.770   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      -1.334   3.850   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      -2.667   4.620   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      -1.334   2.310   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      -4.001   3.850   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      -2.667   1.540   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       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   0.000   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       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.001   2.310   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
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   12                                                       
CONECT    6   11   13                                                       
CONECT    7   14   34                                                       
CONECT    8   15   35                                                       
CONECT    9    1    2   26                                                  
CONECT   10    3    4   36                                                  
CONECT   11    5    6   49                                                  
CONECT   12    5   16   37                                                  
CONECT   13    6   16   50                                                  
CONECT   14    7   17   51                                                  
CONECT   15    8   18   52                                                  
CONECT   16   12   13   19                                                  
CONECT   17   14   20   38                                                  
CONECT   18   15   22   39                                                  
CONECT   19   16   27   40                                                  
CONECT   20   17   24   41                                                  
CONECT   21   23   25   42                                                  
CONECT   22   18   29   43                                                  
CONECT   23   21   28   44                                                  
CONECT   24   20   32   45                                                  
CONECT   25   21   31   46                                                  
CONECT   26    9   27   50                                                  
CONECT   27   19   26   53                                                  
CONECT   28   23   30   54                                                  
CONECT   29   22   33   55                                                  
CONECT   30   28   47   48                                                  
CONECT   31   25   49   54                                                  
CONECT   32   24   51   55                                                  
CONECT   33   29   52   53                                                  
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   30                                                            
CONECT   48   30                                                            
CONECT   49   11   31                                                       
CONECT   50   13   26                                                       
CONECT   51   14   32                                                       
CONECT   52   15   33                                                       
CONECT   53   27   33                                                       
CONECT   54   28   31                                                       
CONECT   55   29   32                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0038769
HETATM    1  O1  UNL     1       7.653   3.226   0.154  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.816   2.749   0.196  1.00  0.00           C  
HETATM    3  O2  UNL     1       9.778   3.554   0.781  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.137   1.406  -0.350  1.00  0.00           C  
HETATM    5  O3  UNL     1       8.041   0.743  -0.834  1.00  0.00           O  
HETATM    6  C3  UNL     1       7.175   0.286   0.156  1.00  0.00           C  
HETATM    7  O4  UNL     1       6.086  -0.333  -0.450  1.00  0.00           O  
HETATM    8  C4  UNL     1       4.755  -0.156  -0.230  1.00  0.00           C  
HETATM    9  C5  UNL     1       4.338   0.733   0.738  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.986   0.894   0.939  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.466   1.774   1.899  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.038   0.182   0.191  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.707   0.346   0.396  1.00  0.00           C  
HETATM   14  O6  UNL     1       0.318   1.137   1.259  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.258  -0.374  -0.363  1.00  0.00           C  
HETATM   16  O7  UNL     1      -1.533  -0.120  -0.058  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.368  -0.709   0.919  1.00  0.00           C  
HETATM   18  O8  UNL     1      -1.741  -0.187   2.151  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.955  -1.159   3.127  1.00  0.00           C  
HETATM   20  C12 UNL     1      -1.389  -0.714   4.418  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.998   0.488   4.805  1.00  0.00           O  
HETATM   22  C13 UNL     1      -3.432  -1.453   3.124  1.00  0.00           C  
HETATM   23  O10 UNL     1      -3.921  -1.541   4.419  1.00  0.00           O  
HETATM   24  C14 UNL     1      -4.205  -0.318   2.438  1.00  0.00           C  
HETATM   25  O11 UNL     1      -4.063   0.795   3.259  1.00  0.00           O  
HETATM   26  C15 UNL     1      -3.736  -0.099   1.016  1.00  0.00           C  
HETATM   27  O12 UNL     1      -4.605  -0.200   0.061  1.00  0.00           O  
HETATM   28  C16 UNL     1      -5.117   0.667  -0.785  1.00  0.00           C  
HETATM   29  O13 UNL     1      -6.443   1.088  -0.435  1.00  0.00           O  
HETATM   30  C17 UNL     1      -6.761   2.252  -1.122  1.00  0.00           C  
HETATM   31  C18 UNL     1      -8.071   2.735  -0.538  1.00  0.00           C  
HETATM   32  O14 UNL     1      -8.553   3.892  -1.110  1.00  0.00           O  
HETATM   33  C19 UNL     1      -7.008   1.934  -2.583  1.00  0.00           C  
HETATM   34  O15 UNL     1      -8.384   1.757  -2.817  1.00  0.00           O  
HETATM   35  C20 UNL     1      -6.321   0.660  -2.986  1.00  0.00           C  
HETATM   36  O16 UNL     1      -7.159  -0.446  -2.840  1.00  0.00           O  
HETATM   37  C21 UNL     1      -5.005   0.461  -2.255  1.00  0.00           C  
HETATM   38  O17 UNL     1      -4.096   1.331  -2.866  1.00  0.00           O  
HETATM   39  C22 UNL     1       0.223  -1.219  -1.289  1.00  0.00           C  
HETATM   40  C23 UNL     1      -0.609  -2.022  -2.146  1.00  0.00           C  
HETATM   41  C24 UNL     1      -1.954  -1.884  -2.223  1.00  0.00           C  
HETATM   42  C25 UNL     1      -2.723  -2.714  -3.069  1.00  0.00           C  
HETATM   43  C26 UNL     1      -2.130  -3.676  -3.834  1.00  0.00           C  
HETATM   44  O18 UNL     1      -2.871  -4.494  -4.669  1.00  0.00           O  
HETATM   45  C27 UNL     1      -0.749  -3.815  -3.755  1.00  0.00           C  
HETATM   46  C28 UNL     1      -0.034  -2.991  -2.920  1.00  0.00           C  
HETATM   47  O19 UNL     1       1.566  -1.355  -1.461  1.00  0.00           O  
HETATM   48  C29 UNL     1       2.442  -0.700  -0.770  1.00  0.00           C  
HETATM   49  C30 UNL     1       3.801  -0.843  -0.952  1.00  0.00           C  
HETATM   50  C31 UNL     1       7.863  -0.772   1.017  1.00  0.00           C  
HETATM   51  O20 UNL     1       8.024  -1.938   0.293  1.00  0.00           O  
HETATM   52  C32 UNL     1       9.167  -0.248   1.564  1.00  0.00           C  
HETATM   53  O21 UNL     1       9.002   0.440   2.766  1.00  0.00           O  
HETATM   54  C33 UNL     1       9.940   0.541   0.546  1.00  0.00           C  
HETATM   55  O22 UNL     1      10.624  -0.396  -0.254  1.00  0.00           O  
HETATM   56  H1  UNL     1       9.751   4.572   0.646  1.00  0.00           H  
HETATM   57  H2  UNL     1       9.798   1.615  -1.256  1.00  0.00           H  
HETATM   58  H3  UNL     1       6.841   1.130   0.784  1.00  0.00           H  
HETATM   59  H4  UNL     1       4.999   1.324   1.366  1.00  0.00           H  
HETATM   60  H5  UNL     1       3.121   2.301   2.451  1.00  0.00           H  
HETATM   61  H6  UNL     1      -2.233  -1.756   1.072  1.00  0.00           H  
HETATM   62  H7  UNL     1      -1.444  -2.109   2.787  1.00  0.00           H  
HETATM   63  H8  UNL     1      -0.321  -0.490   4.280  1.00  0.00           H  
HETATM   64  H9  UNL     1      -1.560  -1.446   5.245  1.00  0.00           H  
HETATM   65  H10 UNL     1      -1.691   0.653   5.726  1.00  0.00           H  
HETATM   66  H11 UNL     1      -3.669  -2.391   2.581  1.00  0.00           H  
HETATM   67  H12 UNL     1      -4.886  -1.629   4.472  1.00  0.00           H  
HETATM   68  H13 UNL     1      -5.261  -0.631   2.515  1.00  0.00           H  
HETATM   69  H14 UNL     1      -4.640   0.650   4.056  1.00  0.00           H  
HETATM   70  H15 UNL     1      -3.450   1.025   1.026  1.00  0.00           H  
HETATM   71  H16 UNL     1      -4.585   1.653  -0.571  1.00  0.00           H  
HETATM   72  H17 UNL     1      -6.024   3.058  -1.022  1.00  0.00           H  
HETATM   73  H18 UNL     1      -7.891   2.868   0.561  1.00  0.00           H  
HETATM   74  H19 UNL     1      -8.828   1.916  -0.595  1.00  0.00           H  
HETATM   75  H20 UNL     1      -9.366   4.144  -0.597  1.00  0.00           H  
HETATM   76  H21 UNL     1      -6.677   2.821  -3.167  1.00  0.00           H  
HETATM   77  H22 UNL     1      -8.805   2.601  -3.147  1.00  0.00           H  
HETATM   78  H23 UNL     1      -6.087   0.728  -4.066  1.00  0.00           H  
HETATM   79  H24 UNL     1      -7.879  -0.467  -3.492  1.00  0.00           H  
HETATM   80  H25 UNL     1      -4.669  -0.554  -2.537  1.00  0.00           H  
HETATM   81  H26 UNL     1      -3.202   1.162  -2.446  1.00  0.00           H  
HETATM   82  H27 UNL     1      -2.526  -1.153  -1.709  1.00  0.00           H  
HETATM   83  H28 UNL     1      -3.796  -2.625  -3.137  1.00  0.00           H  
HETATM   84  H29 UNL     1      -2.490  -5.210  -5.248  1.00  0.00           H  
HETATM   85  H30 UNL     1      -0.282  -4.570  -4.362  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.049  -3.144  -2.897  1.00  0.00           H  
HETATM   87  H32 UNL     1       4.129  -1.540  -1.712  1.00  0.00           H  
HETATM   88  H33 UNL     1       7.196  -0.980   1.869  1.00  0.00           H  
HETATM   89  H34 UNL     1       7.232  -2.519   0.483  1.00  0.00           H  
HETATM   90  H35 UNL     1       9.791  -1.156   1.815  1.00  0.00           H  
HETATM   91  H36 UNL     1       9.897   0.713   3.069  1.00  0.00           H  
HETATM   92  H37 UNL     1      10.731   1.111   1.099  1.00  0.00           H  
HETATM   93  H38 UNL     1       9.969  -0.873  -0.811  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   56
CONECT    4    5   54   57
CONECT    5    6
CONECT    6    7   50   58
CONECT    7    8
CONECT    8    9    9   49
CONECT    9   10   59
CONECT   10   11   12   12
CONECT   11   60
CONECT   12   13   48
CONECT   13   14   14   15
CONECT   15   16   39   39
CONECT   16   17
CONECT   17   18   26   61
CONECT   18   19
CONECT   19   20   22   62
CONECT   20   21   63   64
CONECT   21   65
CONECT   22   23   24   66
CONECT   23   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   70
CONECT   27   28
CONECT   28   29   37   71
CONECT   29   30
CONECT   30   31   33   72
CONECT   31   32   73   74
CONECT   32   75
CONECT   33   34   35   76
CONECT   34   77
CONECT   35   36   37   78
CONECT   36   79
CONECT   37   38   80
CONECT   38   81
CONECT   39   40   47
CONECT   40   41   41   46
CONECT   41   42   82
CONECT   42   43   43   83
CONECT   43   44   45
CONECT   44   84
CONECT   45   46   46   85
CONECT   46   86
CONECT   47   48
CONECT   48   49   49
CONECT   49   87
CONECT   50   51   52   88
CONECT   51   89
CONECT   52   53   54   90
CONECT   53   91
CONECT   54   55   92
CONECT   55   93
END

HMDB0038769
     RDKit          3D
Kaempferol 3-sophoroside 7-glucuronide
 93 98  0  0  0  0  0  0  0  0999 V2000
    7.6532    3.2261    0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160    2.7494    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7785    3.5543    0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375    1.4064   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0409    0.7429   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    0.2862    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -0.3334   -0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.1555   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    0.7332    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.8940    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.7741    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    0.1825    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.3460    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    1.1371    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.3741   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.1196   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -0.7088    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.1869    2.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -1.1587    3.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.7140    4.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.4881    4.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -1.4526    3.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -1.5415    4.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -0.3182    2.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    0.7947    3.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -0.0990    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -0.1998    0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.6665   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    1.0883   -0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7612    2.2522   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0713    2.7353   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533    3.8921   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0077    1.9340   -2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3842    1.7565   -2.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206    0.6603   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588   -0.4458   -2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    0.4606   -2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    1.3309   -2.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -1.2195   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -2.0221   -2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -1.8844   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -2.7136   -3.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -3.6757   -3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -4.4944   -4.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -3.8150   -3.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -2.9913   -2.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658   -1.3546   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.7000   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8431   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632   -0.7717    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242   -1.9383    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669   -0.2479    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    0.4395    2.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9397    0.5409    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   -0.3961   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7506    4.5716    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983    1.6149   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405    1.1297    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    1.3242    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    2.3012    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -1.7558    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -2.1088    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -0.4901    4.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -1.4458    5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.6527    5.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -2.3912    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -1.6294    4.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605   -0.6315    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    0.6501    4.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.0251    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.6531   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245    3.0584   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8909    2.8684    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8275    1.9161   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3656    4.1438   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6766    2.8215   -3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8051    2.6008   -3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0865    0.7284   -4.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8790   -0.4667   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -0.5544   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    1.1624   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -1.1528   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -2.6251   -3.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -5.2104   -5.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -4.5697   -4.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -3.1443   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.5399   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -0.9797    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -2.5189    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7909   -1.1557    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    0.7132    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7314    1.1114    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9693   -0.8735   -0.8115 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  2  0
 39 47  1  0
 47 48  1  0
 48 49  2  0
  6 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54  4  1  0
 49  8  1  0
 48 12  1  0
 26 17  1  0
 37 28  1  0
 46 40  1  0
  3 56  1  0
  4 57  1  0
  6 58  1  0
  9 59  1  0
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 38 81  1  0
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 42 83  1  0
 44 84  1  0
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 52 90  1  0
 53 91  1  0
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 55 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid	HMDB
Kaempferol 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}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₃H₃₈O₂₂

Average Molecular Weight

786.6416

Monoisotopic Molecular Weight

786.1854729

IUPAC Name

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

CAS Registry Number

140163-56-0

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=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48)

InChI Key

BMGVSLWMOUPXTF-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
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
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
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Acetal
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038769)

Organ

Liver (HMDB: HMDB0038769)
Kidney (HMDB: HMDB0038769)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038769)

Cellular substructure

Extracellular (HMDB: HMDB0038769)
Cytoplasm (HMDB: HMDB0038769)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038769)

Source

Endogenous

Endogenous (HMDB: HMDB0038769)

Plant

Plant (HMDB: HMDB0038769)

Exogenous

Food

Food (HMDB: HMDB0038769)

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)

Exogenous (HMDB: HMDB0038769)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0038769)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.6 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	-3.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	361.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.72 m³·mol⁻¹	ChemAxon
Polarizability	73.44 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
DarkChem	[M+H]+	272.366	31661259
DarkChem	[M-H]-	257.4	31661259
DeepCCS	[M+H]+	249.926	30932474
DeepCCS	[M-H]-	248.101	30932474
DeepCCS	[M-2H]-	281.456	30932474
DeepCCS	[M+Na]+	255.532	30932474
AllCCS	[M+H]+	253.8	32859911
AllCCS	[M+H-H2O]+	253.6	32859911
AllCCS	[M+NH4]+	253.9	32859911
AllCCS	[M+Na]+	253.9	32859911
AllCCS	[M-H]-	255.2	32859911
AllCCS	[M+Na-2H]-	259.0	32859911
AllCCS	[M+HCOO]-	263.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-sophoroside 7-glucuronide	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=C(O)C=C2)C(O)C(O)C1O	5921.6	Standard polar	33892256
Kaempferol 3-sophoroside 7-glucuronide	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=C(O)C=C2)C(O)C(O)C1O	6201.2	Standard non polar	33892256
Kaempferol 3-sophoroside 7-glucuronide	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=C(O)C=C2)C(O)C(O)C1O	7181.1	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 - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 10V, Positive-QTOF	splash10-03y1-0220936500-f320ac75b07923d16955	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 20V, Positive-QTOF	splash10-01pa-0250913000-7a773b7efe8cfc55afd6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 40V, Positive-QTOF	splash10-01pa-1670901100-b41dffaf67c09dc50d4c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 10V, Negative-QTOF	splash10-07y0-1501426900-fceff6f601b5e724a231	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 20V, Negative-QTOF	splash10-03fr-1900724200-1ee1bb3b47758d1b527b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 40V, Negative-QTOF	splash10-004i-3920610000-6f2e2d44a962ab225b04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 10V, Positive-QTOF	splash10-03dr-0000009400-1f4cf2b91b5af0e963a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 20V, Positive-QTOF	splash10-03di-0000009100-7afda23237c0ac1ffd0f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 40V, Positive-QTOF	splash10-03di-0000009000-5c4a382bca477bf51f4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 10V, Negative-QTOF	splash10-000i-0000000900-55f778b32feb8f89402f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 20V, Negative-QTOF	splash10-052r-0000005900-e9b5e12759084e9c1f22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 40V, Negative-QTOF	splash10-0a4i-0000009100-2120329df763e75a431a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB018186

KNApSAcK ID

C00005231

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

74978019

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 Kaempferol 3-sophoroside 7-glucuronide (HMDB0038769)

MOL for HMDB0038769 (Kaempferol 3-sophoroside 7-glucuronide)

3D MOL for HMDB0038769 (Kaempferol 3-sophoroside 7-glucuronide)

3D SDF for HMDB0038769 (Kaempferol 3-sophoroside 7-glucuronide)

3D-SDF for HMDB0038769 (Kaempferol 3-sophoroside 7-glucuronide)

PDB for HMDB0038769 (Kaempferol 3-sophoroside 7-glucuronide)

3D PDB for HMDB0038769 (Kaempferol 3-sophoroside 7-glucuronide)

SMILES for HMDB0038769 (Kaempferol 3-sophoroside 7-glucuronide)

INCHI for HMDB0038769 (Kaempferol 3-sophoroside 7-glucuronide)

Structure for HMDB0038769 (Kaempferol 3-sophoroside 7-glucuronide)

3D Structure for HMDB0038769 (Kaempferol 3-sophoroside 7-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra