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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:20:18 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037094

Secondary Accession Numbers

HMDB37094

Metabolite Identification

Common Name

6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide

Description

6-Hydroxykaempferol 3,6-diglucoside 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. Based on a literature review very few articles have been published on 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide.

Structure

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


  Mrv0541 05061309342D          

 56 61  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
    0.0000    0.0000    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
    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
   -0.7145   -0.4125    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   -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
   -3.5724   -0.4125    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
    0.0000   -1.6500    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
   -3.5724   -1.2375    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
   -0.7145    2.0625    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
   -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
   -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
   -0.7145   -1.2375    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
   -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
   -2.1434   -1.2375    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
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    2.8579   -4.9500    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
    1.4289   -2.4750    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
    4.2868   -4.1250    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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  8  1  0  0  0  0
 27 11  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 28 26  2  0  0  0  0
 29 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34  6  1  0  0  0  0
 35  7  1  0  0  0  0
 36  9  1  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  2  0  0  0  0
 41 19  1  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 10  1  0  0  0  0
 50 26  1  0  0  0  0
 51 11  1  0  0  0  0
 51 31  1  0  0  0  0
 52 12  1  0  0  0  0
 52 32  1  0  0  0  0
 53 13  1  0  0  0  0
 53 33  1  0  0  0  0
 54 27  1  0  0  0  0
 54 32  1  0  0  0  0
 55 28  1  0  0  0  0
 55 33  1  0  0  0  0
 56 29  1  0  0  0  0
 56 31  1  0  0  0  0
M  END

HMDB0037094
     RDKit          3D
6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide
 94 99  0  0  0  0  0  0  0  0999 V2000
   -2.5686    4.9865   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    5.3460    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    6.5734    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    4.4882    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399    3.2745    1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    2.4241    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701    1.1856    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    0.6686    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.3302   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    0.7131   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    1.3109   -1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.8252   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    1.6644   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    1.2502   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1129   -3.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    3.4280   -4.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    4.3101   -4.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    3.8688   -3.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    3.0119   -2.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -0.3742   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -0.9051   -1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -0.8005   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    0.2340   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.1597   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193    0.9474    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549    0.4598    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -1.1995   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807   -1.6489   -2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957   -2.2085   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295   -2.1587    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -2.1339   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -2.7845    0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -1.0703   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -2.1686    0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.5232    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -1.1797    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.3779    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -0.5507    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.2703    1.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.3117    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -3.4961    1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -4.6356    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -5.0593    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -6.2225   -0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -4.5730    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -5.7265    2.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -3.3896    2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -3.5886    3.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -2.1497    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -2.0498    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    2.2505   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    0.9279   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2288    2.9779    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    2.2719    1.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    4.4034    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    5.2445   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    7.3884   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    5.0601    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    2.7999   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    2.3026   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.2450   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    1.7593   -4.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.9604   -5.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    4.9186   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    3.4067   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -0.5300    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    0.6773   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    2.0176    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    1.0370    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344    0.8819    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025   -1.1387   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -1.2218   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304   -3.2177   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -2.9602    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -2.7723   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -3.7837    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.9577    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -2.4025    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -5.4769    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -4.2637   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -5.2100   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -6.9307   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -4.4536    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834   -5.7242    3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -3.2937    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -3.0550    4.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492   -1.2543    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -1.8541   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    2.6967   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070    0.6349    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1364    3.0263    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    2.7907    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349    4.7178    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5328    6.0872    0.3170 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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
  6 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
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 55 56  1  0
 55  4  1  0
 38  8  1  0
 49 40  1  0
 35 10  2  0
 19 13  1  0
 31 22  1  0
  3 57  1  0
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 50 88  1  0
 51 89  1  0
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 53 91  1  0
 54 92  1  0
 55 93  1  0
 56 94  1  0
M  END


  Mrv0541 05061309342D          

 56 61  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
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   -2.1434    1.2375    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
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  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
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 20 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  8  1  0  0  0  0
 27 11  2  0  0  0  0
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 28 18  1  0  0  0  0
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 31 25  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34  6  1  0  0  0  0
 35  7  1  0  0  0  0
 36  9  1  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  2  0  0  0  0
 41 19  1  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 10  1  0  0  0  0
 50 26  1  0  0  0  0
 51 11  1  0  0  0  0
 51 31  1  0  0  0  0
 52 12  1  0  0  0  0
 52 32  1  0  0  0  0
 53 13  1  0  0  0  0
 53 33  1  0  0  0  0
 54 27  1  0  0  0  0
 54 32  1  0  0  0  0
 55 28  1  0  0  0  0
 55 33  1  0  0  0  0
 56 29  1  0  0  0  0
 56 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037094

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C3OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C3=C2O)C(O)C(O)C1O

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

> <INCHI_KEY>
AAKJOZZAGIRTOJ-UHFFFAOYSA-N

> <FORMULA>
C33H38O23

> <MOLECULAR_WEIGHT>
802.641

> <EXACT_MASS>
802.180387522

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
74.94039536745109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-4.360696944666665

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.32831607751094

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.571208475708693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986700975187

> <JCHEM_POLAR_SURFACE_AREA>
381.97000000000014

> <JCHEM_REFRACTIVITY>
173.43170000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037094
     RDKit          3D
6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide
 94 99  0  0  0  0  0  0  0  0999 V2000
   -2.5686    4.9865   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    5.3460    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    6.5734    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    4.4882    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399    3.2745    1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    2.4241    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701    1.1856    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    0.6686    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.3302   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    0.7131   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    1.3109   -1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.8252   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    1.6644   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    1.2502   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1129   -3.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    3.4280   -4.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    4.3101   -4.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    3.8688   -3.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    3.0119   -2.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -0.3742   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -0.9051   -1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -0.8005   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    0.2340   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.1597   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193    0.9474    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549    0.4598    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -1.1995   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807   -1.6489   -2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957   -2.2085   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295   -2.1587    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -2.1339   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -2.7845    0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -1.0703   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -2.1686    0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.5232    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -1.1797    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.3779    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -0.5507    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.2703    1.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.3117    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -3.4961    1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -4.6356    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -5.0593    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -6.2225   -0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -4.5730    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -5.7265    2.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -3.3896    2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -3.5886    3.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -2.1497    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -2.0498    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    2.2505   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    0.9279   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2288    2.9779    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    2.2719    1.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    4.4034    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    5.2445   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    7.3884   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    5.0601    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    2.7999   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    2.3026   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.2450   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    1.7593   -4.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.9604   -5.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    4.9186   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    3.4067   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -0.5300    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    0.6773   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    2.0176    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    1.0370    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344    0.8819    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025   -1.1387   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -1.2218   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304   -3.2177   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -2.9602    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -2.7723   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -3.7837    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.9577    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -2.4025    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -5.4769    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -4.2637   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -5.2100   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -6.9307   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -4.4536    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834   -5.7242    3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -3.2937    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -3.0550    4.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492   -1.2543    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -1.8541   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    2.6967   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070    0.6349    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1364    3.0263    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    2.7907    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349    4.7178    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5328    6.0872    0.3170 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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 20 33  1  0
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 36 38  2  0
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 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
  6 51  1  0
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 55  4  1  0
 38  8  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       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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   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      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -6.930   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      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   3.850   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      -4.001  -2.310   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      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -9.240   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      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -4.620   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      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.335   6.160   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      -4.001  -0.770   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      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   11                                                       
CONECT    6   12   34                                                       
CONECT    7   13   35                                                       
CONECT    8    1    2   26                                                  
CONECT    9    3    4   36                                                  
CONECT   10    5   14   50                                                  
CONECT   11    5   27   51                                                  
CONECT   12    6   15   52                                                  
CONECT   13    7   16   53                                                  
CONECT   14   10   17   18                                                  
CONECT   15   12   19   37                                                  
CONECT   16   13   20   38                                                  
CONECT   17   14   27   39                                                  
CONECT   18   14   28   40                                                  
CONECT   19   15   23   41                                                  
CONECT   20   16   24   42                                                  
CONECT   21   22   25   43                                                  
CONECT   22   21   29   44                                                  
CONECT   23   19   32   45                                                  
CONECT   24   20   33   46                                                  
CONECT   25   21   31   47                                                  
CONECT   26    8   28   50                                                  
CONECT   27   11   17   54                                                  
CONECT   28   18   26   55                                                  
CONECT   29   22   30   56                                                  
CONECT   30   29   48   49                                                  
CONECT   31   25   51   56                                                  
CONECT   32   23   52   54                                                  
CONECT   33   24   53   55                                                  
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
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   10   26                                                       
CONECT   51   11   31                                                       
CONECT   52   12   32                                                       
CONECT   53   13   33                                                       
CONECT   54   27   32                                                       
CONECT   55   28   33                                                       
CONECT   56   29   31                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0037094
HETATM    1  O1  UNL     1      -2.569   4.986  -0.241  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.619   5.346   0.316  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.170   6.573   0.008  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.301   4.488   1.310  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.740   3.274   1.530  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.790   2.424   0.425  1.00  0.00           C  
HETATM    7  O4  UNL     1      -3.270   1.186   0.854  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.027   0.669   0.552  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.125   1.330  -0.247  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.116   0.713  -0.483  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.971   1.311  -1.223  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.195   0.825  -1.522  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.993   1.664  -2.385  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.096   1.250  -3.045  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.846   2.113  -3.838  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.519   3.428  -4.001  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.250   4.310  -4.786  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.380   3.869  -3.325  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.649   3.012  -2.547  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.592  -0.374  -1.022  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.829  -0.905  -1.268  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.919  -0.801  -0.330  1.00  0.00           C  
HETATM   23  O8  UNL     1       5.688   0.234  -0.634  1.00  0.00           O  
HETATM   24  C16 UNL     1       7.000   0.160  -0.838  1.00  0.00           C  
HETATM   25  C17 UNL     1       7.719   0.947   0.234  1.00  0.00           C  
HETATM   26  O9  UNL     1       7.455   0.460   1.514  1.00  0.00           O  
HETATM   27  C18 UNL     1       7.616  -1.199  -0.912  1.00  0.00           C  
HETATM   28  O10 UNL     1       7.481  -1.649  -2.241  1.00  0.00           O  
HETATM   29  C19 UNL     1       6.996  -2.209  -0.021  1.00  0.00           C  
HETATM   30  O11 UNL     1       7.430  -2.159   1.296  1.00  0.00           O  
HETATM   31  C20 UNL     1       5.514  -2.134  -0.167  1.00  0.00           C  
HETATM   32  O12 UNL     1       4.976  -2.785   0.970  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.678  -1.070  -0.203  1.00  0.00           C  
HETATM   34  O13 UNL     1       2.067  -2.169   0.236  1.00  0.00           O  
HETATM   35  C22 UNL     1       0.447  -0.523   0.060  1.00  0.00           C  
HETATM   36  C23 UNL     1      -0.460  -1.180   0.858  1.00  0.00           C  
HETATM   37  O14 UNL     1      -0.212  -2.378   1.419  1.00  0.00           O  
HETATM   38  C24 UNL     1      -1.713  -0.551   1.093  1.00  0.00           C  
HETATM   39  O15 UNL     1      -2.588  -1.270   1.908  1.00  0.00           O  
HETATM   40  C25 UNL     1      -3.379  -2.312   1.322  1.00  0.00           C  
HETATM   41  O16 UNL     1      -2.899  -3.496   1.890  1.00  0.00           O  
HETATM   42  C26 UNL     1      -3.517  -4.636   1.449  1.00  0.00           C  
HETATM   43  C27 UNL     1      -3.086  -5.059   0.049  1.00  0.00           C  
HETATM   44  O17 UNL     1      -3.743  -6.222  -0.338  1.00  0.00           O  
HETATM   45  C28 UNL     1      -5.029  -4.573   1.504  1.00  0.00           C  
HETATM   46  O18 UNL     1      -5.546  -5.727   2.087  1.00  0.00           O  
HETATM   47  C29 UNL     1      -5.363  -3.390   2.402  1.00  0.00           C  
HETATM   48  O19 UNL     1      -4.705  -3.589   3.611  1.00  0.00           O  
HETATM   49  C30 UNL     1      -4.833  -2.150   1.690  1.00  0.00           C  
HETATM   50  O20 UNL     1      -5.620  -2.050   0.522  1.00  0.00           O  
HETATM   51  C31 UNL     1      -5.175   2.251  -0.099  1.00  0.00           C  
HETATM   52  O21 UNL     1      -5.578   0.928  -0.231  1.00  0.00           O  
HETATM   53  C32 UNL     1      -6.229   2.978   0.720  1.00  0.00           C  
HETATM   54  O22 UNL     1      -6.498   2.272   1.885  1.00  0.00           O  
HETATM   55  C33 UNL     1      -5.781   4.403   1.007  1.00  0.00           C  
HETATM   56  O23 UNL     1      -6.136   5.244  -0.045  1.00  0.00           O  
HETATM   57  H1  UNL     1      -3.595   7.388  -0.193  1.00  0.00           H  
HETATM   58  H2  UNL     1      -4.175   5.060   2.303  1.00  0.00           H  
HETATM   59  H3  UNL     1      -3.127   2.800  -0.385  1.00  0.00           H  
HETATM   60  H4  UNL     1      -1.313   2.303  -0.705  1.00  0.00           H  
HETATM   61  H5  UNL     1       4.450   0.245  -3.023  1.00  0.00           H  
HETATM   62  H6  UNL     1       5.736   1.759  -4.364  1.00  0.00           H  
HETATM   63  H7  UNL     1       6.068   3.960  -5.262  1.00  0.00           H  
HETATM   64  H8  UNL     1       3.127   4.919  -3.461  1.00  0.00           H  
HETATM   65  H9  UNL     1       1.773   3.407  -2.044  1.00  0.00           H  
HETATM   66  H10 UNL     1       4.382  -0.530   0.640  1.00  0.00           H  
HETATM   67  H11 UNL     1       7.255   0.677  -1.812  1.00  0.00           H  
HETATM   68  H12 UNL     1       7.354   2.018   0.261  1.00  0.00           H  
HETATM   69  H13 UNL     1       8.818   1.037   0.052  1.00  0.00           H  
HETATM   70  H14 UNL     1       8.034   0.882   2.191  1.00  0.00           H  
HETATM   71  H15 UNL     1       8.702  -1.139  -0.719  1.00  0.00           H  
HETATM   72  H16 UNL     1       8.131  -1.222  -2.842  1.00  0.00           H  
HETATM   73  H17 UNL     1       7.330  -3.218  -0.401  1.00  0.00           H  
HETATM   74  H18 UNL     1       7.232  -2.960   1.806  1.00  0.00           H  
HETATM   75  H19 UNL     1       5.239  -2.772  -1.042  1.00  0.00           H  
HETATM   76  H20 UNL     1       5.041  -3.784   0.868  1.00  0.00           H  
HETATM   77  H21 UNL     1       0.545  -2.958   1.389  1.00  0.00           H  
HETATM   78  H22 UNL     1      -3.197  -2.402   0.242  1.00  0.00           H  
HETATM   79  H23 UNL     1      -3.205  -5.477   2.112  1.00  0.00           H  
HETATM   80  H24 UNL     1      -3.376  -4.264  -0.642  1.00  0.00           H  
HETATM   81  H25 UNL     1      -1.992  -5.210  -0.009  1.00  0.00           H  
HETATM   82  H26 UNL     1      -3.117  -6.931  -0.601  1.00  0.00           H  
HETATM   83  H27 UNL     1      -5.467  -4.454   0.483  1.00  0.00           H  
HETATM   84  H28 UNL     1      -5.283  -5.724   3.049  1.00  0.00           H  
HETATM   85  H29 UNL     1      -6.464  -3.294   2.539  1.00  0.00           H  
HETATM   86  H30 UNL     1      -5.145  -3.055   4.328  1.00  0.00           H  
HETATM   87  H31 UNL     1      -4.949  -1.254   2.322  1.00  0.00           H  
HETATM   88  H32 UNL     1      -5.028  -1.854  -0.231  1.00  0.00           H  
HETATM   89  H33 UNL     1      -5.226   2.697  -1.135  1.00  0.00           H  
HETATM   90  H34 UNL     1      -6.107   0.635   0.559  1.00  0.00           H  
HETATM   91  H35 UNL     1      -7.136   3.026   0.095  1.00  0.00           H  
HETATM   92  H36 UNL     1      -6.167   2.791   2.677  1.00  0.00           H  
HETATM   93  H37 UNL     1      -6.335   4.718   1.908  1.00  0.00           H  
HETATM   94  H38 UNL     1      -6.533   6.087   0.317  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   38
CONECT    9   10   60
CONECT   10   11   35   35
CONECT   11   12
CONECT   12   13   20   20
CONECT   13   14   14   19
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   18
CONECT   17   63
CONECT   18   19   19   64
CONECT   19   65
CONECT   20   21   33
CONECT   21   22
CONECT   22   23   31   66
CONECT   23   24
CONECT   24   25   27   67
CONECT   25   26   68   69
CONECT   26   70
CONECT   27   28   29   71
CONECT   28   72
CONECT   29   30   31   73
CONECT   30   74
CONECT   31   32   75
CONECT   32   76
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   38   38
CONECT   37   77
CONECT   38   39
CONECT   39   40
CONECT   40   41   49   78
CONECT   41   42
CONECT   42   43   45   79
CONECT   43   44   80   81
CONECT   44   82
CONECT   45   46   47   83
CONECT   46   84
CONECT   47   48   49   85
CONECT   48   86
CONECT   49   50   87
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

HMDB0037094
     RDKit          3D
6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide
 94 99  0  0  0  0  0  0  0  0999 V2000
   -2.5686    4.9865   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    5.3460    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    6.5734    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    4.4882    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399    3.2745    1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    2.4241    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701    1.1856    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    0.6686    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.3302   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    0.7131   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    1.3109   -1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.8252   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    1.6644   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    1.2502   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1129   -3.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    3.4280   -4.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    4.3101   -4.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    3.8688   -3.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    3.0119   -2.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -0.3742   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -0.9051   -1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -0.8005   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    0.2340   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.1597   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193    0.9474    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549    0.4598    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -1.1995   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807   -1.6489   -2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957   -2.2085   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295   -2.1587    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -2.1339   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -2.7845    0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -1.0703   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -2.1686    0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.5232    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -1.1797    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.3779    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -0.5507    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.2703    1.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.3117    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -3.4961    1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -4.6356    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -5.0593    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -6.2225   -0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -4.5730    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -5.7265    2.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -3.3896    2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -3.5886    3.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -2.1497    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -2.0498    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    2.2505   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    0.9279   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2288    2.9779    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    2.2719    1.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    4.4034    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    5.2445   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    7.3884   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    5.0601    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    2.7999   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    2.3026   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.2450   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    1.7593   -4.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.9604   -5.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    4.9186   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    3.4067   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -0.5300    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    0.6773   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    2.0176    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    1.0370    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344    0.8819    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025   -1.1387   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -1.2218   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304   -3.2177   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -2.9602    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -2.7723   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -3.7837    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -2.9577    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -2.4025    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -5.4769    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -4.2637   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -5.2100   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -6.9307   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -4.4536    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834   -5.7242    3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -3.2937    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -3.0550    4.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492   -1.2543    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -1.8541   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    2.6967   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070    0.6349    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1364    3.0263    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    2.7907    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349    4.7178    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5328    6.0872    0.3170 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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  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
 38  8  1  0
 49 40  1  0
 35 10  2  0
 19 13  1  0
 31 22  1  0
  3 57  1  0
  4 58  1  0
  6 59  1  0
  9 60  1  0
 14 61  1  0
 15 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 22 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 37 77  1  0
 40 78  1  0
 42 79  1  0
 43 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
 48 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
 56 94  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-7-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₃₃H₃₈O₂₃

Average Molecular Weight

802.641

Monoisotopic Molecular Weight

802.180387522

IUPAC Name

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

Traditional Name

3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C3OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C3=C2O)C(O)C(O)C1O

InChI Identifier

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

InChI Key

AAKJOZZAGIRTOJ-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
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Beta-hydroxy acid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Pyran
Hydroxy acid
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0037094)
Urine (HMDB: HMDB0037094)

Organ

Liver (HMDB: HMDB0037094)
Kidney (HMDB: HMDB0037094)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0037094)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037094)

Cellular substructure

Extracellular (HMDB: HMDB0037094)
Cytoplasm (HMDB: HMDB0037094)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037094)

Source

Endogenous

Endogenous (HMDB: HMDB0037094)

Plant

Plant (HMDB: HMDB0037094)

Exogenous

Food

Food (HMDB: HMDB0037094)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0037094)

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	17.2 g/L	ALOGPS
logP	-1	ALOGPS
logP	-4.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.57	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	173.43 m³·mol⁻¹	ChemAxon
Polarizability	74.94 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]+	263.773	30932474
DeepCCS	[M-H]-	261.823	30932474
DeepCCS	[M-2H]-	295.312	30932474
DeepCCS	[M+Na]+	269.513	30932474
AllCCS	[M+H]+	255.7	32859911
AllCCS	[M+H-H2O]+	255.5	32859911
AllCCS	[M+NH4]+	255.8	32859911
AllCCS	[M+Na]+	255.8	32859911
AllCCS	[M-H]-	259.8	32859911
AllCCS	[M+Na-2H]-	263.5	32859911
AllCCS	[M+HCOO]-	267.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide	OCC1OC(OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C3OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C3=C2O)C(O)C(O)C1O	5890.3	Standard polar	33892256
6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide	OCC1OC(OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C3OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C3=C2O)C(O)C(O)C1O	6272.9	Standard non polar	33892256
6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide	OCC1OC(OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C3OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C3=C2O)C(O)C(O)C1O	7312.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 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 - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 10V, Positive-QTOF	splash10-05g3-0000409200-d06fee06deff73390a30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 20V, Positive-QTOF	splash10-03mi-0100905000-6d5c3a87cdc5d2a05bd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 40V, Positive-QTOF	splash10-03di-0100902100-0923471b3eb8f6cfd6a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 10V, Negative-QTOF	splash10-0uei-1400039530-59173971b42815d2fc45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 20V, Negative-QTOF	splash10-00ca-1300339400-211aab9b567bdb7e4421	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 40V, Negative-QTOF	splash10-08i3-3500982000-f15673580e508f5a2c7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 10V, Negative-QTOF	splash10-0udi-0000000090-d0b5b1b104b935123393	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 20V, Negative-QTOF	splash10-0udi-0000005090-43dad6ac175b768aa906	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 40V, Negative-QTOF	splash10-004i-0000009010-3055ccb2299239353faa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 10V, Positive-QTOF	splash10-0fb9-0000009040-1a553e83e75e7fa741e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 20V, Positive-QTOF	splash10-004i-0000009010-95fbed78a31726d73970	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide 40V, Positive-QTOF	splash10-004i-0000009000-ab1396fbffcfda32d16e	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

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

FDB016084

KNApSAcK ID

Not Available

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

131752149

PDB ID

Not Available

ChEBI ID

169422

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 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide (HMDB0037094)

MOL for HMDB0037094 (6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide)

3D MOL for HMDB0037094 (6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide)

3D SDF for HMDB0037094 (6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide)

3D-SDF for HMDB0037094 (6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide)

PDB for HMDB0037094 (6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide)

3D PDB for HMDB0037094 (6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide)

SMILES for HMDB0037094 (6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide)

INCHI for HMDB0037094 (6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide)

Structure for HMDB0037094 (6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide)

3D Structure for HMDB0037094 (6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra