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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:28:34 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039932

Secondary Accession Numbers

HMDB39932

Metabolite Identification

Common Name

Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]

Description

Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-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. Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] has been detected, but not quantified in, alfalfas (Medicago sativa) and pulses. This could make chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide].

Structure

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


  Mrv0541 05061311302D          

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

HMDB0039932
     RDKit          3D
Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]
 95100  0  0  0  0  0  0  0  0999 V2000
   -9.2668    1.5697    3.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994    2.1852    2.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0255    1.8674    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636    0.9709    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    0.6980    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232   -0.2233    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -0.8952    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -1.8158    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -2.4386    2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -2.0295   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -2.9041   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -2.0821   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -0.9534    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -0.9478    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.2930    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.1246    0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    0.8658   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    1.8731   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    2.5960   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    3.5887   -2.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    2.2981   -1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    2.9725   -2.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318    3.9100   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018    2.6008   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    1.5833   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    1.1757   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5660    1.7993   -2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    1.3640   -2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    0.3207   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785   -0.0854   -1.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382   -0.3122   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   -1.3681    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6016   -2.0675    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9347    0.1117   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.9845   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    1.2682   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.5822   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.3708    1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.0807    2.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    2.2751    3.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    2.1923    4.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    3.5032    2.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.0853    3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.5800    2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -1.1752    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -1.6460    2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.6974   -1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -2.5807   -2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -2.2683   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -3.0816   -4.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -1.1655   -3.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -4.0126   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -4.4453   -1.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -4.0248   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -4.0455   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7762    1.3217   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8296    2.2114   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4686    2.4888    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5182    3.3729    0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8770    2.0248    4.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4664    0.4785    3.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2271    1.8192    4.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    0.5348    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322   -0.4102   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410   -0.7576    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -3.3351    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -2.6771   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.8371    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    0.6872   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    2.1502   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    4.2380   -3.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    3.1386   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.6269   -2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6797    1.8641   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2826    0.3936   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318   -2.8021    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353   -2.6248    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782   -1.3980    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100   -0.3547   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -0.2240    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.5476    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    3.6631    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -0.1339    4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.4629    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -1.9762    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -1.6164    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -2.6060   -3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.2607   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -4.6206   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -4.8787   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -5.0066   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895   -4.3691   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3161    1.1465   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2128    2.7219   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9827    3.5717    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
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 59 95  1  0
M  END


  Mrv0541 05061311302D          

 59 64  0  0  0  0            999 V2000
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 51 36  1  0  0  0  0
 52  1  1  0  0  0  0
 52 22  1  0  0  0  0
 53  2  1  0  0  0  0
 53 23  1  0  0  0  0
 54 16  1  0  0  0  0
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 58 38  1  0  0  0  0
 59 34  1  0  0  0  0
 59 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039932

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H36O21/c1-52-22-9-14(3-6-17(22)39)4-8-25(43)56-33-29(46)27(44)32(36(50)51)58-38(33)59-34-30(47)28(45)31(35(48)49)57-37(34)54-16-11-19(41)26-20(42)13-21(55-24(26)12-16)15-5-7-18(40)23(10-15)53-2/h3-13,27-34,37-41,44-47H,1-2H3,(H,48,49)(H,50,51)/b8-4+

> <INCHI_KEY>
CQSOKHCNRZFEOH-XBXARRHUSA-N

> <FORMULA>
C38H36O21

> <MOLECULAR_WEIGHT>
828.6798

> <EXACT_MASS>
828.174908214

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
79.42414714834801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.723317335666666

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2377551668002593

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.60487025213742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7327106078170127

> <JCHEM_POLAR_SURFACE_AREA>
324.19000000000005

> <JCHEM_REFRACTIVITY>
191.6814000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039932
     RDKit          3D
Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]
 95100  0  0  0  0  0  0  0  0999 V2000
   -9.2668    1.5697    3.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994    2.1852    2.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0255    1.8674    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636    0.9709    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    0.6980    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232   -0.2233    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -0.8952    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -1.8158    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -2.4386    2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -2.0295   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -2.9041   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -2.0821   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -0.9534    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -0.9478    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.2930    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.1246    0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    0.8658   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    1.8731   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    2.5960   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    3.5887   -2.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    2.2981   -1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    2.9725   -2.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318    3.9100   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018    2.6008   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    1.5833   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    1.1757   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5660    1.7993   -2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    1.3640   -2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5785   -0.0854   -1.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382   -0.3122   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   -1.3681    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6016   -2.0675    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9347    0.1117   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.9845   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    1.2682   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.5822   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.3708    1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.0807    2.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    2.2751    3.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    2.1923    4.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    3.5032    2.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.0853    3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.5800    2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -1.1752    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -1.6460    2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.6974   -1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -2.5807   -2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -2.2683   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -3.0816   -4.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -1.1655   -3.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -4.0126   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -4.4453   -1.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -4.0248   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -4.0455   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7762    1.3217   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8296    2.2114   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4686    2.4888    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5182    3.3729    0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8770    2.0248    4.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4664    0.4785    3.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2271    1.8192    4.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    0.5348    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322   -0.4102   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410   -0.7576    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -3.3351    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -2.6771   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.8371    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    0.6872   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    2.1502   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    4.2380   -3.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    3.1386   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.6269   -2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6797    1.8641   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2826    0.3936   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318   -2.8021    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353   -2.6248    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782   -1.3980    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100   -0.3547   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -0.2240    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.5476    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    3.6631    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -0.1339    4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.4629    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -1.9762    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -1.6164    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -2.6060   -3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.2607   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -4.6206   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -4.8787   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -5.0066   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895   -4.3691   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3161    1.1465   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2128    2.7219   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9827    3.5717    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 59 95  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 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   52                                                            
CONECT    2   53                                                            
CONECT    3    6   14                                                       
CONECT    4    8   14                                                       
CONECT    5    7   15                                                       
CONECT    6    3   17                                                       
CONECT    7    5   18                                                       
CONECT    8    4   25                                                       
CONECT    9   14   22                                                       
CONECT   10   15   23                                                       
CONECT   11   16   19                                                       
CONECT   12   16   24                                                       
CONECT   13   20   21                                                       
CONECT   14    3    4    9                                                  
CONECT   15    5   10   21                                                  
CONECT   16   11   12   54                                                  
CONECT   17    6   22   39                                                  
CONECT   18    7   23   40                                                  
CONECT   19   11   26   41                                                  
CONECT   20   13   26   42                                                  
CONECT   21   13   15   55                                                  
CONECT   22    9   17   52                                                  
CONECT   23   10   18   53                                                  
CONECT   24   12   26   55                                                  
CONECT   25    8   43   56                                                  
CONECT   26   19   20   24                                                  
CONECT   27   29   32   44                                                  
CONECT   28   30   31   45                                                  
CONECT   29   27   33   46                                                  
CONECT   30   28   34   47                                                  
CONECT   31   28   35   57                                                  
CONECT   32   27   36   58                                                  
CONECT   33   29   38   56                                                  
CONECT   34   30   37   59                                                  
CONECT   35   31   48   49                                                  
CONECT   36   32   50   51                                                  
CONECT   37   34   54   57                                                  
CONECT   38   33   58   59                                                  
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   25                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   35                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   36                                                            
CONECT   52    1   22                                                       
CONECT   53    2   23                                                       
CONECT   54   16   37                                                       
CONECT   55   21   24                                                       
CONECT   56   25   33                                                       
CONECT   57   31   37                                                       
CONECT   58   32   38                                                       
CONECT   59   34   38                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0039932
HETATM    1  C1  UNL     1      -9.267   1.570   3.953  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.699   2.185   2.756  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.025   1.867   1.585  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.964   0.971   1.579  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.330   0.698   0.368  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.223  -0.223   0.317  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.708  -0.895   1.323  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.564  -1.816   1.149  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.114  -2.439   2.146  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.959  -2.030  -0.047  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.842  -2.904  -0.275  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.630  -2.082  -0.645  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.503  -0.953   0.147  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.301  -0.948   0.846  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.440   0.293   0.580  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.831   0.125   0.554  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.704   0.866  -0.268  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.278   1.873  -1.079  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.189   2.596  -1.886  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.694   3.589  -2.670  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.527   2.298  -1.871  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.450   2.972  -2.632  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.132   3.910  -3.401  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.802   2.601  -2.551  1.00  0.00           C  
HETATM   25  C18 UNL     1       7.176   1.583  -1.723  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.568   1.176  -1.618  1.00  0.00           C  
HETATM   27  C20 UNL     1       9.566   1.799  -2.318  1.00  0.00           C  
HETATM   28  C21 UNL     1      10.892   1.364  -2.177  1.00  0.00           C  
HETATM   29  C22 UNL     1      11.243   0.321  -1.355  1.00  0.00           C  
HETATM   30  O8  UNL     1      12.579  -0.085  -1.242  1.00  0.00           O  
HETATM   31  C23 UNL     1      10.238  -0.312  -0.648  1.00  0.00           C  
HETATM   32  O9  UNL     1      10.554  -1.368   0.189  1.00  0.00           O  
HETATM   33  C24 UNL     1       9.602  -2.068   0.939  1.00  0.00           C  
HETATM   34  C25 UNL     1       8.935   0.112  -0.782  1.00  0.00           C  
HETATM   35  O10 UNL     1       6.233   0.985  -1.025  1.00  0.00           O  
HETATM   36  C26 UNL     1       4.972   1.268  -1.044  1.00  0.00           C  
HETATM   37  C27 UNL     1       4.051   0.582  -0.268  1.00  0.00           C  
HETATM   38  O11 UNL     1       0.079   1.371   1.411  1.00  0.00           O  
HETATM   39  C28 UNL     1       0.214   1.081   2.742  1.00  0.00           C  
HETATM   40  C29 UNL     1       0.128   2.275   3.584  1.00  0.00           C  
HETATM   41  O12 UNL     1       0.234   2.192   4.818  1.00  0.00           O  
HETATM   42  O13 UNL     1      -0.072   3.503   2.993  1.00  0.00           O  
HETATM   43  C30 UNL     1      -0.897   0.085   3.072  1.00  0.00           C  
HETATM   44  O14 UNL     1      -2.134   0.580   2.697  1.00  0.00           O  
HETATM   45  C31 UNL     1      -0.527  -1.175   2.331  1.00  0.00           C  
HETATM   46  O15 UNL     1       0.671  -1.646   2.863  1.00  0.00           O  
HETATM   47  O16 UNL     1      -1.605  -1.697  -1.960  1.00  0.00           O  
HETATM   48  C32 UNL     1      -2.164  -2.581  -2.844  1.00  0.00           C  
HETATM   49  C33 UNL     1      -3.499  -2.268  -3.333  1.00  0.00           C  
HETATM   50  O17 UNL     1      -4.043  -3.082  -4.153  1.00  0.00           O  
HETATM   51  O18 UNL     1      -4.271  -1.166  -3.006  1.00  0.00           O  
HETATM   52  C34 UNL     1      -2.169  -4.013  -2.343  1.00  0.00           C  
HETATM   53  O19 UNL     1      -0.928  -4.445  -1.938  1.00  0.00           O  
HETATM   54  C35 UNL     1      -3.138  -4.025  -1.183  1.00  0.00           C  
HETATM   55  O20 UNL     1      -4.417  -4.046  -1.709  1.00  0.00           O  
HETATM   56  C36 UNL     1      -7.776   1.322  -0.768  1.00  0.00           C  
HETATM   57  C37 UNL     1      -8.830   2.211  -0.765  1.00  0.00           C  
HETATM   58  C38 UNL     1      -9.469   2.489   0.445  1.00  0.00           C  
HETATM   59  O21 UNL     1     -10.518   3.373   0.465  1.00  0.00           O  
HETATM   60  H1  UNL     1      -9.877   2.025   4.787  1.00  0.00           H  
HETATM   61  H2  UNL     1      -9.466   0.479   3.875  1.00  0.00           H  
HETATM   62  H3  UNL     1      -8.227   1.819   4.202  1.00  0.00           H  
HETATM   63  H4  UNL     1      -7.684   0.535   2.509  1.00  0.00           H  
HETATM   64  H5  UNL     1      -5.732  -0.410  -0.652  1.00  0.00           H  
HETATM   65  H6  UNL     1      -6.141  -0.758   2.289  1.00  0.00           H  
HETATM   66  H7  UNL     1      -2.645  -3.335   0.722  1.00  0.00           H  
HETATM   67  H8  UNL     1      -0.718  -2.677  -0.469  1.00  0.00           H  
HETATM   68  H9  UNL     1       0.316  -1.837   0.532  1.00  0.00           H  
HETATM   69  H10 UNL     1       0.145   0.687  -0.447  1.00  0.00           H  
HETATM   70  H11 UNL     1       1.235   2.150  -1.124  1.00  0.00           H  
HETATM   71  H12 UNL     1       3.025   4.238  -3.299  1.00  0.00           H  
HETATM   72  H13 UNL     1       7.514   3.139  -3.150  1.00  0.00           H  
HETATM   73  H14 UNL     1       9.384   2.627  -2.987  1.00  0.00           H  
HETATM   74  H15 UNL     1      11.680   1.864  -2.738  1.00  0.00           H  
HETATM   75  H16 UNL     1      13.283   0.394  -1.770  1.00  0.00           H  
HETATM   76  H17 UNL     1       9.032  -2.802   0.313  1.00  0.00           H  
HETATM   77  H18 UNL     1      10.135  -2.625   1.752  1.00  0.00           H  
HETATM   78  H19 UNL     1       8.878  -1.398   1.419  1.00  0.00           H  
HETATM   79  H20 UNL     1       8.110  -0.355  -0.245  1.00  0.00           H  
HETATM   80  H21 UNL     1       4.408  -0.224   0.374  1.00  0.00           H  
HETATM   81  H22 UNL     1       1.173   0.548   3.003  1.00  0.00           H  
HETATM   82  H23 UNL     1      -0.853   3.663   2.344  1.00  0.00           H  
HETATM   83  H24 UNL     1      -0.822  -0.134   4.154  1.00  0.00           H  
HETATM   84  H25 UNL     1      -2.759   0.463   3.477  1.00  0.00           H  
HETATM   85  H26 UNL     1      -1.276  -1.976   2.495  1.00  0.00           H  
HETATM   86  H27 UNL     1       1.411  -1.616   2.229  1.00  0.00           H  
HETATM   87  H28 UNL     1      -1.493  -2.606  -3.753  1.00  0.00           H  
HETATM   88  H29 UNL     1      -3.844  -0.261  -2.891  1.00  0.00           H  
HETATM   89  H30 UNL     1      -2.556  -4.621  -3.198  1.00  0.00           H  
HETATM   90  H31 UNL     1      -0.410  -4.879  -2.649  1.00  0.00           H  
HETATM   91  H32 UNL     1      -3.015  -5.007  -0.657  1.00  0.00           H  
HETATM   92  H33 UNL     1      -5.090  -4.369  -1.027  1.00  0.00           H  
HETATM   93  H34 UNL     1      -7.316   1.147  -1.744  1.00  0.00           H  
HETATM   94  H35 UNL     1      -9.213   2.722  -1.635  1.00  0.00           H  
HETATM   95  H36 UNL     1     -10.983   3.572   1.351  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4    4   58
CONECT    4    5   63
CONECT    5    6   56   56
CONECT    6    7    7   64
CONECT    7    8   65
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   54   66
CONECT   12   13   47   67
CONECT   13   14
CONECT   14   15   45   68
CONECT   15   16   38   69
CONECT   16   17
CONECT   17   18   18   37
CONECT   18   19   70
CONECT   19   20   21   21
CONECT   20   71
CONECT   21   22   36
CONECT   22   23   23   24
CONECT   24   25   25   72
CONECT   25   26   35
CONECT   26   27   27   34
CONECT   27   28   73
CONECT   28   29   29   74
CONECT   29   30   31
CONECT   30   75
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   76   77   78
CONECT   34   79
CONECT   35   36
CONECT   36   37   37
CONECT   37   80
CONECT   38   39
CONECT   39   40   43   81
CONECT   40   41   41   42
CONECT   42   82
CONECT   43   44   45   83
CONECT   44   84
CONECT   45   46   85
CONECT   46   86
CONECT   47   48
CONECT   48   49   52   87
CONECT   49   50   50   51
CONECT   51   88
CONECT   52   53   54   89
CONECT   53   90
CONECT   54   55   91
CONECT   55   92
CONECT   56   57   93
CONECT   57   58   58   94
CONECT   58   59
CONECT   59   95
END

HMDB0039932
     RDKit          3D
Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]
 95100  0  0  0  0  0  0  0  0999 V2000
   -9.2668    1.5697    3.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994    2.1852    2.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0255    1.8674    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636    0.9709    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    0.6980    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232   -0.2233    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -0.8952    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -1.8158    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -2.4386    2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -2.0295   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -2.9041   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -2.0821   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -0.9534    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -0.9478    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.2930    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.1246    0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    0.8658   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    1.8731   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    2.5960   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    3.5887   -2.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    2.2981   -1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    2.9725   -2.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318    3.9100   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018    2.6008   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    1.5833   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    1.1757   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5660    1.7993   -2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    1.3640   -2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    0.3207   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785   -0.0854   -1.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382   -0.3122   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   -1.3681    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6016   -2.0675    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9347    0.1117   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.9845   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    1.2682   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.5822   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.3708    1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.0807    2.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    2.2751    3.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    2.1923    4.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    3.5032    2.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.0853    3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.5800    2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -1.1752    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -1.6460    2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.6974   -1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -2.5807   -2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -2.2683   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -3.0816   -4.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -1.1655   -3.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -4.0126   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -4.4453   -1.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -4.0248   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -4.0455   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7762    1.3217   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8296    2.2114   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4686    2.4888    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5182    3.3729    0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8770    2.0248    4.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4664    0.4785    3.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2271    1.8192    4.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    0.5348    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322   -0.4102   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410   -0.7576    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -3.3351    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -2.6771   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.8371    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    0.6872   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    2.1502   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    4.2380   -3.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    3.1386   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.6269   -2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6797    1.8641   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2826    0.3936   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318   -2.8021    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353   -2.6248    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782   -1.3980    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100   -0.3547   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -0.2240    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.5476    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    3.6631    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -0.1339    4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.4629    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -1.9762    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -1.6164    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -2.6060   -3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.2607   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -4.6206   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -4.8787   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -5.0066   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895   -4.3691   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3161    1.1465   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2128    2.7219   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9827    3.5717    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 25 35  1  0
 35 36  1  0
 36 37  2  0
 15 38  1  0
 38 39  1  0
 39 40  1  0
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 40 42  1  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 12 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 48 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
  5 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58  3  1  0
 54 11  1  0
 45 14  1  0
 37 17  1  0
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 34 26  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  4 63  1  0
  6 64  1  0
  7 65  1  0
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 14 68  1  0
 15 69  1  0
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 20 71  1  0
 24 72  1  0
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 45 85  1  0
 46 86  1  0
 48 87  1  0
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 55 92  1  0
 56 93  1  0
 57 94  1  0
 59 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranuronosyl]-beta-D-glucopyranosiduronic acid	HMDB
Chrysoeriol 7-(2'''-feruloylglucuronosyl)-(1->2)-glucuronide	HMDB
6-[(6-Carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₈H₃₆O₂₁

Average Molecular Weight

828.6798

Monoisotopic Molecular Weight

828.174908214

IUPAC Name

6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

Traditional Name

6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

380468-53-1

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C38H36O21/c1-52-22-9-14(3-6-17(22)39)4-8-25(43)56-33-29(46)27(44)32(36(50)51)58-38(33)59-34-30(47)28(45)31(35(48)49)57-37(34)54-16-11-19(41)26-20(42)13-21(55-24(26)12-16)15-5-7-18(40)23(10-15)53-2/h3-13,27-34,37-41,44-47H,1-2H3,(H,48,49)(H,50,51)/b8-4+

InChI Key

CQSOKHCNRZFEOH-XBXARRHUSA-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-7-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Tricarboxylic acid or derivatives
Styrene
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Hydroxy acid
Fatty acyl
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Enoate ester
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
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: HMDB0039932)

Organ

Liver (HMDB: HMDB0039932)
Kidney (HMDB: HMDB0039932)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039932)

Cellular substructure

Extracellular (HMDB: HMDB0039932)
Cytoplasm (HMDB: HMDB0039932)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039932)

Source

Endogenous

Endogenous (HMDB: HMDB0039932)

Plant

Plant (HMDB: HMDB0039932)
Fabaceae (HMDB: HMDB0039932)

Exogenous

Food

Food (HMDB: HMDB0039932)

Herb and spice

Herb

Alfalfa (FooDB: FOOD00286)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0039932)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0039932)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 236 °C	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	0.21 g/L	ALOGPS
logP	2.37	ALOGPS
logP	1.72	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	324.19 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	191.68 m³·mol⁻¹	ChemAxon
Polarizability	79.42 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]+	273.56	30932474
DeepCCS	[M-H]-	271.729	30932474
DeepCCS	[M-2H]-	305.764	30932474
DeepCCS	[M+Na]+	279.852	30932474
AllCCS	[M+H]+	265.6	32859911
AllCCS	[M+H-H2O]+	265.6	32859911
AllCCS	[M+NH4]+	265.6	32859911
AllCCS	[M+Na]+	265.6	32859911
AllCCS	[M-H]-	265.8	32859911
AllCCS	[M+Na-2H]-	270.0	32859911
AllCCS	[M+HCOO]-	274.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.73 minutes	32390414
Predicted by Siyang on May 30, 2022	13.465 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.87 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	117.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2838.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	192.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	143.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	449.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	490.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	552.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	949.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	571.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1717.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	377.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	379.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	302.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	175.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1	9314.4	Standard polar	33892256
Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1	6196.4	Standard non polar	33892256
Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1	7433.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-0ufr-0409803150-7e63785b44e0bef03c52	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-0udi-0229400000-c3525d8f3af2399ee619	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-0udi-0549200000-3a98f5d1d5135fe5b5e5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-005d-0795725660-2af38a208b2389142d01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-002e-0973500110-7783337fd653de8feffa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-0037-1961100000-ca6b211d4e6ed045bb77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-0ufr-0009000040-6e6ed549a2b939a41358	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-002b-0090000060-1909b3bd154ea0d3dc85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-0002-0090000000-59b41aa66498f4767d56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-0002-0090000000-8037a8afc84ba87df859	2021-09-22	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

FDB019594

KNApSAcK ID

C00013680

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

131752760

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 Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] (HMDB0039932)

MOL for HMDB0039932 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D MOL for HMDB0039932 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D SDF for HMDB0039932 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D-SDF for HMDB0039932 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

PDB for HMDB0039932 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D PDB for HMDB0039932 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

SMILES for HMDB0039932 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

INCHI for HMDB0039932 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

Structure for HMDB0039932 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D Structure for HMDB0039932 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra