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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:28:30 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039931

Secondary Accession Numbers

HMDB39931

Metabolite Identification

Common Name

Chrysoeriol 4',7-diglucuronide

Description

Chrysoeriol 4',7-diglucuronide 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 4',7-diglucuronide has been detected, but not quantified in, alfalfas (Medicago sativa) and pulses. This could make chrysoeriol 4',7-diglucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysoeriol 4',7-diglucuronide.

Structure

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

  Mrv0541 05061311302D          

 46 50  0  0  0  0            999 V2000
    7.8592   -0.4125    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
    5.7158   -1.6500    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
    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    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
    6.4302   -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
    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    7.1447   -2.4750    0.0000 C   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    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
    7.1447   -4.9500    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
    8.5737   -2.4750    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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    7.1447   -1.6500    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  2  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 25  2  0  0  0  0
 38 25  1  0  0  0  0
 39 26  2  0  0  0  0
 40 26  1  0  0  0  0
 41  1  1  0  0  0  0
 41 14  1  0  0  0  0
 42  9  1  0  0  0  0
 42 27  1  0  0  0  0
 43 13  1  0  0  0  0
 43 15  1  0  0  0  0
 44 12  1  0  0  0  0
 44 28  1  0  0  0  0
 45 23  1  0  0  0  0
 45 27  1  0  0  0  0
 46 24  1  0  0  0  0
 46 28  1  0  0  0  0
M  END

HMDB0039931
     RDKit          3D
Chrysoeriol 4',7-diglucuronide
 74 78  0  0  0  0  0  0  0  0999 V2000
    2.8080    1.8968    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.8612    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.4617    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -0.7580    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -2.0513    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.2922   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -3.5554   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -3.8050   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -4.9719   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -2.7434   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -2.8779   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -4.0807   -0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -1.6914   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -0.4463   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312    0.6806   -0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4010    0.8035   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156    1.4291   -2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9413    1.5377   -2.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2419    2.9711   -2.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4196    3.2647   -3.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040    3.9714   -2.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    1.1123   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1604   -0.2684   -1.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5365    1.6149   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1309    2.8597    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404    1.7466    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    1.4313    1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -0.3632   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -1.4895   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -1.3035   -0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -3.0398    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -2.8102    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -1.4868    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -1.3455    0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497   -0.2785    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354   -0.4771   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    0.5893   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680    0.1228   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -1.0859   -0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    1.0789   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251    1.5736    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    2.5687    0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380    0.9817    2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2570    0.7092    2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -0.2278    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -1.3884    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    2.8865    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.8987    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.7789   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0943    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -4.4380    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -4.9662   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8720   -1.8333   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -0.1677   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1736    0.9341   -3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    4.8830   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9037    1.5804   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563   -0.5136   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9746    0.9331    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0640    2.7025    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6702    2.7662   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931    2.2017    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.6309   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -4.0702    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -3.6232    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    0.6732    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.1373   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304    0.8503   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    2.0952    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    3.0031    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    1.7664    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822    0.5342    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -0.1547    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -2.0884    1.7137 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  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
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 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 33  3  1  0
 45 35  1  0
 30  6  1  0
 29 10  1  0
 26 16  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 18 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 37 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
 43 71  1  0
 44 72  1  0
 45 73  1  0
 46 74  1  0
M  END

  Mrv0541 05061311302D          

 46 50  0  0  0  0            999 V2000
    7.8592   -0.4125    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
    5.7158   -1.6500    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
    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    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
    6.4302   -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
    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    7.1447   -2.4750    0.0000 C   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    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
    7.1447   -4.9500    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
    8.5737   -2.4750    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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    7.1447   -1.6500    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  2  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 25  2  0  0  0  0
 38 25  1  0  0  0  0
 39 26  2  0  0  0  0
 40 26  1  0  0  0  0
 41  1  1  0  0  0  0
 41 14  1  0  0  0  0
 42  9  1  0  0  0  0
 42 27  1  0  0  0  0
 43 13  1  0  0  0  0
 43 15  1  0  0  0  0
 44 12  1  0  0  0  0
 44 28  1  0  0  0  0
 45 23  1  0  0  0  0
 45 27  1  0  0  0  0
 46 24  1  0  0  0  0
 46 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039931

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)

> <INCHI_KEY>
XGVYZZQNJZYTNO-UHFFFAOYSA-N

> <FORMULA>
C28H28O18

> <MOLECULAR_WEIGHT>
652.5111

> <EXACT_MASS>
652.127564092

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
61.152957669628066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-1.346569242666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2417237740038507

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5752789919300225

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986699623735

> <JCHEM_POLAR_SURFACE_AREA>
288.66

> <JCHEM_REFRACTIVITY>
143.4007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039931
     RDKit          3D
Chrysoeriol 4',7-diglucuronide
 74 78  0  0  0  0  0  0  0  0999 V2000
    2.8080    1.8968    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.8612    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.4617    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -0.7580    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -2.0513    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.2922   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -3.5554   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -3.8050   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -4.9719   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -2.7434   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -2.8779   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -4.0807   -0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -1.6914   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -0.4463   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312    0.6806   -0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4010    0.8035   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156    1.4291   -2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9413    1.5377   -2.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2419    2.9711   -2.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4196    3.2647   -3.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040    3.9714   -2.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    1.1123   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1604   -0.2684   -1.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5365    1.6149   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1309    2.8597    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404    1.7466    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    1.4313    1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -0.3632   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -1.4895   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -1.3035   -0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -3.0398    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -2.8102    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -1.4868    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -1.3455    0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497   -0.2785    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354   -0.4771   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    0.5893   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680    0.1228   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -1.0859   -0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    1.0789   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251    1.5736    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    2.5687    0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380    0.9817    2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2570    0.7092    2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -0.2278    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -1.3884    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    2.8865    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.8987    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.7789   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0943    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -4.4380    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -4.9662   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8720   -1.8333   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -0.1677   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1736    0.9341   -3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    4.8830   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9037    1.5804   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563   -0.5136   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9746    0.9331    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0640    2.7025    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6702    2.7662   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931    2.2017    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.6309   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -4.0702    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -3.6232    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    0.6732    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.1373   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304    0.8503   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    2.0952    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    3.0031    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    1.7664    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822    0.5342    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -0.1547    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -2.0884    1.7137 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  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 33  3  1  0
 45 35  1  0
 30  6  1  0
 29 10  1  0
 26 16  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 18 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 37 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
 43 71  1  0
 44 72  1  0
 45 73  1  0
 46 74  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      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
CONECT    1   41                                                            
CONECT    2    3    8                                                       
CONECT    3    2   12                                                       
CONECT    4    8   14                                                       
CONECT    5    9   10                                                       
CONECT    6    9   15                                                       
CONECT    7   11   13                                                       
CONECT    8    2    4   13                                                  
CONECT    9    5    6   42                                                  
CONECT   10    5   16   29                                                  
CONECT   11    7   16   30                                                  
CONECT   12    3   14   44                                                  
CONECT   13    7    8   43                                                  
CONECT   14    4   12   41                                                  
CONECT   15    6   16   43                                                  
CONECT   16   10   11   15                                                  
CONECT   17   19   21   31                                                  
CONECT   18   20   22   32                                                  
CONECT   19   17   23   33                                                  
CONECT   20   18   24   34                                                  
CONECT   21   17   27   35                                                  
CONECT   22   18   28   36                                                  
CONECT   23   19   25   45                                                  
CONECT   24   20   26   46                                                  
CONECT   25   23   37   38                                                  
CONECT   26   24   39   40                                                  
CONECT   27   21   42   45                                                  
CONECT   28   22   44   46                                                  
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   25                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   26                                                            
CONECT   41    1   14                                                       
CONECT   42    9   27                                                       
CONECT   43   13   15                                                       
CONECT   44   12   28                                                       
CONECT   45   23   27                                                       
CONECT   46   24   28                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0039931
HETATM    1  C1  UNL     1       2.808   1.897   0.222  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.757   0.861   0.369  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.334  -0.462   0.348  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.977  -0.758   0.182  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.501  -2.051   0.155  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.068  -2.292  -0.025  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.471  -3.555  -0.061  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.835  -3.805  -0.232  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.273  -4.972  -0.258  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.670  -2.743  -0.368  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.041  -2.878  -0.543  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.669  -4.081  -0.592  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.810  -1.691  -0.674  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.263  -0.446  -0.636  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.031   0.681  -0.766  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.401   0.804  -0.946  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.616   1.429  -2.197  1.00  0.00           O  
HETATM   18  C13 UNL     1      -7.941   1.538  -2.527  1.00  0.00           C  
HETATM   19  C14 UNL     1      -8.242   2.971  -2.853  1.00  0.00           C  
HETATM   20  O6  UNL     1      -9.420   3.265  -3.183  1.00  0.00           O  
HETATM   21  O7  UNL     1      -7.304   3.971  -2.810  1.00  0.00           O  
HETATM   22  C15 UNL     1      -8.909   1.112  -1.476  1.00  0.00           C  
HETATM   23  O8  UNL     1      -9.160  -0.268  -1.482  1.00  0.00           O  
HETATM   24  C16 UNL     1      -8.537   1.615  -0.112  1.00  0.00           C  
HETATM   25  O9  UNL     1      -9.131   2.860   0.092  1.00  0.00           O  
HETATM   26  C17 UNL     1      -7.040   1.747   0.062  1.00  0.00           C  
HETATM   27  O10 UNL     1      -6.724   1.431   1.360  1.00  0.00           O  
HETATM   28  C18 UNL     1      -2.883  -0.363  -0.459  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.087  -1.489  -0.326  1.00  0.00           C  
HETATM   30  O11 UNL     1      -0.777  -1.303  -0.161  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.438  -3.040   0.300  1.00  0.00           C  
HETATM   32  C21 UNL     1       3.773  -2.810   0.465  1.00  0.00           C  
HETATM   33  C22 UNL     1       4.251  -1.487   0.492  1.00  0.00           C  
HETATM   34  O12 UNL     1       5.584  -1.346   0.658  1.00  0.00           O  
HETATM   35  C23 UNL     1       6.450  -0.279   0.734  1.00  0.00           C  
HETATM   36  O13 UNL     1       7.435  -0.477  -0.248  1.00  0.00           O  
HETATM   37  C24 UNL     1       8.287   0.589  -0.382  1.00  0.00           C  
HETATM   38  C25 UNL     1       9.668   0.123  -0.649  1.00  0.00           C  
HETATM   39  O14 UNL     1      10.002  -1.086  -0.735  1.00  0.00           O  
HETATM   40  O15 UNL     1      10.658   1.079  -0.813  1.00  0.00           O  
HETATM   41  C26 UNL     1       8.225   1.574   0.739  1.00  0.00           C  
HETATM   42  O16 UNL     1       7.290   2.569   0.447  1.00  0.00           O  
HETATM   43  C27 UNL     1       8.038   0.982   2.097  1.00  0.00           C  
HETATM   44  O17 UNL     1       9.257   0.709   2.729  1.00  0.00           O  
HETATM   45  C28 UNL     1       7.167  -0.228   2.083  1.00  0.00           C  
HETATM   46  O18 UNL     1       7.899  -1.388   2.309  1.00  0.00           O  
HETATM   47  H1  UNL     1       3.332   2.887   0.122  1.00  0.00           H  
HETATM   48  H2  UNL     1       2.136   1.899   1.117  1.00  0.00           H  
HETATM   49  H3  UNL     1       2.191   1.779  -0.696  1.00  0.00           H  
HETATM   50  H4  UNL     1       1.322   0.094   0.076  1.00  0.00           H  
HETATM   51  H5  UNL     1       0.170  -4.438   0.045  1.00  0.00           H  
HETATM   52  H6  UNL     1      -4.320  -4.966  -0.523  1.00  0.00           H  
HETATM   53  H7  UNL     1      -5.872  -1.833  -0.808  1.00  0.00           H  
HETATM   54  H8  UNL     1      -6.884  -0.168  -0.972  1.00  0.00           H  
HETATM   55  H9  UNL     1      -8.174   0.934  -3.452  1.00  0.00           H  
HETATM   56  H10 UNL     1      -7.436   4.883  -2.403  1.00  0.00           H  
HETATM   57  H11 UNL     1      -9.904   1.580  -1.736  1.00  0.00           H  
HETATM   58  H12 UNL     1      -9.556  -0.514  -0.607  1.00  0.00           H  
HETATM   59  H13 UNL     1      -8.975   0.933   0.667  1.00  0.00           H  
HETATM   60  H14 UNL     1     -10.064   2.702   0.377  1.00  0.00           H  
HETATM   61  H15 UNL     1      -6.670   2.766  -0.186  1.00  0.00           H  
HETATM   62  H16 UNL     1      -6.293   2.202   1.806  1.00  0.00           H  
HETATM   63  H17 UNL     1      -2.466   0.631  -0.431  1.00  0.00           H  
HETATM   64  H18 UNL     1       2.119  -4.070   0.286  1.00  0.00           H  
HETATM   65  H19 UNL     1       4.504  -3.623   0.579  1.00  0.00           H  
HETATM   66  H20 UNL     1       5.944   0.673   0.620  1.00  0.00           H  
HETATM   67  H21 UNL     1       7.967   1.137  -1.311  1.00  0.00           H  
HETATM   68  H22 UNL     1      11.630   0.850  -0.879  1.00  0.00           H  
HETATM   69  H23 UNL     1       9.223   2.095   0.755  1.00  0.00           H  
HETATM   70  H24 UNL     1       6.928   3.003   1.247  1.00  0.00           H  
HETATM   71  H25 UNL     1       7.543   1.766   2.738  1.00  0.00           H  
HETATM   72  H26 UNL     1       9.082   0.534   3.686  1.00  0.00           H  
HETATM   73  H27 UNL     1       6.372  -0.155   2.862  1.00  0.00           H  
HETATM   74  H28 UNL     1       7.518  -2.088   1.714  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   50
CONECT    5    6   31   31
CONECT    6    7    7   30
CONECT    7    8   51
CONECT    8    9    9   10
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   52
CONECT   13   14   14   53
CONECT   14   15   28
CONECT   15   16
CONECT   16   17   26   54
CONECT   17   18
CONECT   18   19   22   55
CONECT   19   20   20   21
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   26   59
CONECT   25   60
CONECT   26   27   61
CONECT   27   62
CONECT   28   29   29   63
CONECT   29   30
CONECT   31   32   64
CONECT   32   33   33   65
CONECT   33   34
CONECT   34   35
CONECT   35   36   45   66
CONECT   36   37
CONECT   37   38   41   67
CONECT   38   39   39   40
CONECT   40   68
CONECT   41   42   43   69
CONECT   42   70
CONECT   43   44   45   71
CONECT   44   72
CONECT   45   46   73
CONECT   46   74
END

HMDB0039931
     RDKit          3D
Chrysoeriol 4',7-diglucuronide
 74 78  0  0  0  0  0  0  0  0999 V2000
    2.8080    1.8968    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.8612    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.4617    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -0.7580    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -2.0513    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.2922   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -3.5554   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -3.8050   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -4.9719   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -2.7434   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -2.8779   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -4.0807   -0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -1.6914   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -0.4463   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312    0.6806   -0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4010    0.8035   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156    1.4291   -2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9413    1.5377   -2.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2419    2.9711   -2.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4196    3.2647   -3.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040    3.9714   -2.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    1.1123   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1604   -0.2684   -1.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5365    1.6149   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1309    2.8597    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404    1.7466    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    1.4313    1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -0.3632   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -1.4895   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -1.3035   -0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -3.0398    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -2.8102    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -1.4868    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -1.3455    0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497   -0.2785    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354   -0.4771   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    0.5893   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680    0.1228   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -1.0859   -0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    1.0789   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251    1.5736    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    2.5687    0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380    0.9817    2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2570    0.7092    2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -0.2278    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -1.3884    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    2.8865    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.8987    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.7789   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0943    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -4.4380    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -4.9662   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8720   -1.8333   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -0.1677   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1736    0.9341   -3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    4.8830   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9037    1.5804   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563   -0.5136   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9746    0.9331    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0640    2.7025    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6702    2.7662   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931    2.2017    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.6309   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -4.0702    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -3.6232    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    0.6732    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.1373   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304    0.8503   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    2.0952    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    3.0031    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    1.7664    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822    0.5342    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -0.1547    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -2.0884    1.7137 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  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 33  3  1  0
 45 35  1  0
 30  6  1  0
 29 10  1  0
 26 16  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 18 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 37 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
 43 71  1  0
 44 72  1  0
 45 73  1  0
 46 74  1  0
M  END

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Synonyms

Value	Source
2,2,2-Trifluoroethyl triflate	HMDB
2,2,2-Trifluoroethyl trifluorometanesulfonic acid	HMDB
2,2,2-Trifluoroethyl trifluoromethanesulfonate	HMDB
4-[7-(beta-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-methoxyphenyl beta-D-glucopyranosiduronic acid	HMDB
Chrysoeriol 7,4'-diglucuronide	HMDB
6-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methoxyphenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₈H₂₈O₁₈

Average Molecular Weight

652.5111

Monoisotopic Molecular Weight

652.127564092

IUPAC Name

6-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

80366-06-9

SMILES

COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1

InChI Identifier

InChI=1S/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)

InChI Key

XGVYZZQNJZYTNO-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-7-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyran
Dicarboxylic acid or derivatives
Oxane
Monocyclic benzene moiety
Monosaccharide
Hydroxy acid
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
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: HMDB0039931)

Organ

Liver (HMDB: HMDB0039931)
Kidney (HMDB: HMDB0039931)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039931)

Cellular substructure

Extracellular (HMDB: HMDB0039931)
Cytoplasm (HMDB: HMDB0039931)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039931)

Source

Endogenous

Endogenous (HMDB: HMDB0039931)

Plant

Plant (HMDB: HMDB0039931)
Fabaceae (HMDB: HMDB0039931)

Exogenous

Food

Food (HMDB: HMDB0039931)

Herb and spice

Herb

Alfalfa (FooDB: FOOD00286)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0039931)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0039931)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	207 - 208 °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	1.77 g/L	ALOGPS
logP	0.26	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.58	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	288.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.4 m³·mol⁻¹	ChemAxon
Polarizability	61.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	248.386	31661259
DarkChem	[M-H]-	239.994	31661259
DeepCCS	[M+H]+	230.122	30932474
DeepCCS	[M-H]-	228.297	30932474
DeepCCS	[M-2H]-	261.54	30932474
DeepCCS	[M+Na]+	235.728	30932474
AllCCS	[M+H]+	236.5	32859911
AllCCS	[M+H-H2O]+	235.6	32859911
AllCCS	[M+NH4]+	237.4	32859911
AllCCS	[M+Na]+	237.6	32859911
AllCCS	[M-H]-	234.7	32859911
AllCCS	[M+Na-2H]-	237.2	32859911
AllCCS	[M+HCOO]-	240.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chrysoeriol 4',7-diglucuronide	COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	6188.9	Standard polar	33892256
Chrysoeriol 4',7-diglucuronide	COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	5320.4	Standard non polar	33892256
Chrysoeriol 4',7-diglucuronide	COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1	6132.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chrysoeriol 4',7-diglucuronide,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5809.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5819.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5829.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5739.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5735.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5808.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5828.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5834.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5737.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5567.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5606.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5646.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5653.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5680.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5614.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5699.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5594.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5632.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5664.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5680.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5608.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5698.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5643.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5547.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5555.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5609.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5616.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5641.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5547.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5567.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5578.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5640.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5600.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5636.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5674.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5682.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5622.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5704.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5650.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5654.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5675.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5638.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5665.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5673.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5573.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5398.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5533.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5452.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5471.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5490.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5532.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5551.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5509.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5521.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5539.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5570.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5456.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5511.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5531.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5547.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5551.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5559.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5577.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5499.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5548.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5583.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5395.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5461.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5456.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5468.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5497.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5416.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5515.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5497.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5482.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5529.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5425.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5524.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5497.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5532.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5552.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5478.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5562.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	5574.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5482.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #46	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5574.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #47	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5522.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #48	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5599.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #49	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5535.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5436.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #50	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5432.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #51	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5487.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #52	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5495.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #53	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5525.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #54	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5451.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #55	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5536.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #56	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5520.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #57	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5564.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #58	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5467.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #59	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5559.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5462.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #60	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5579.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #61	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5520.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #62	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	5597.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #63	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5525.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #64	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5562.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #65	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5366.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #66	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5394.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #67	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5399.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #68	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5444.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #69	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5449.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5480.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #70	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5431.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #71	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5475.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #72	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5478.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #73	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5499.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #74	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	5529.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #75	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5431.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #76	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5415.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #77	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5461.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #78	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5465.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #79	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5490.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5505.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #80	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5517.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #81	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5505.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #82	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5554.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #83	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5587.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #84	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5538.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	5487.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6025.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	6047.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6050.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5969.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5974.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	6024.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	6057.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	6054.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,1TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5967.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5955.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5989.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5997.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	6038.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	6041.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	6000.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	6050.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5987.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5995.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6012.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6041.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5966.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6056.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6003.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5954.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5957.6	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5967.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5998.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	6002.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5952.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5953.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5994.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5981.0	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	6000.3	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5990.1	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	6015.4	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	6029.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	6008.9	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	6057.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	6010.2	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6007.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6022.8	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5992.5	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	6003.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	6021.7	Semi standard non polar	33892256
Chrysoeriol 4',7-diglucuronide,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3O2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5987.6	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 - Chrysoeriol 4',7-diglucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-003i-3100194000-461065d4d346de4043ee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 4',7-diglucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	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 - Chrysoeriol 4',7-diglucuronide 10V, Positive-QTOF	splash10-0a70-0000904000-411b5b1ca9d43101c647	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 20V, Positive-QTOF	splash10-0pdi-0113900000-5938cb5f0963abf6bf80	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 40V, Positive-QTOF	splash10-0zi9-1539800000-a2ff5d60236e9c55fbc1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 10V, Negative-QTOF	splash10-0zi0-1202739000-931ddfbd45ae304f5521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 20V, Negative-QTOF	splash10-056r-0100912000-daf0126d52e225db35e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 40V, Negative-QTOF	splash10-004i-2112900000-a6b0550f70dfb281c69d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 10V, Negative-QTOF	splash10-0fb9-0000906000-93a27d5ff7d74f1cd834	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 20V, Negative-QTOF	splash10-00i0-0000900000-ea4d670aee6987ac6a6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 40V, Negative-QTOF	splash10-00i0-0000900000-63047278b2a0bce1c64d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 10V, Positive-QTOF	splash10-0fb9-0000904000-7cbe632667ec87999bf1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 20V, Positive-QTOF	splash10-004i-0000900000-95cef2249e8fae05aad0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 4',7-diglucuronide 40V, Positive-QTOF	splash10-004i-0000900000-95cef2249e8fae05aad0	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019593

KNApSAcK ID

C00013677

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

74977716

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 4',7-diglucuronide (HMDB0039931)

MOL for HMDB0039931 (Chrysoeriol 4',7-diglucuronide)

3D MOL for HMDB0039931 (Chrysoeriol 4',7-diglucuronide)

3D SDF for HMDB0039931 (Chrysoeriol 4',7-diglucuronide)

3D-SDF for HMDB0039931 (Chrysoeriol 4',7-diglucuronide)

PDB for HMDB0039931 (Chrysoeriol 4',7-diglucuronide)

3D PDB for HMDB0039931 (Chrysoeriol 4',7-diglucuronide)

SMILES for HMDB0039931 (Chrysoeriol 4',7-diglucuronide)

INCHI for HMDB0039931 (Chrysoeriol 4',7-diglucuronide)

Structure for HMDB0039931 (Chrysoeriol 4',7-diglucuronide)

3D Structure for HMDB0039931 (Chrysoeriol 4',7-diglucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra