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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 19:12:55 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240496

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Daidzein diglucuronide

Description

Daidzein diglucuronide belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review a small amount of articles have been published on Daidzein diglucuronide.

Structure

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

  Mrv1652310081921122D          

 53 57  0  0  1  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  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
 22 24  1  1  0  0  0
 23 25  1  1  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 15  2  0  0  0  0
 16 29  1  6  0  0  0
 17 30  1  6  0  0  0
 18 31  1  1  0  0  0
 19 32  1  1  0  0  0
 20 33  1  1  0  0  0
 21 34  1  1  0  0  0
 35 24  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 25  1  0  0  0  0
 39  8  1  0  0  0  0
 39 14  1  0  0  0  0
 40 10  1  0  0  0  0
 26 40  1  6  0  0  0
 41 11  1  0  0  0  0
 27 41  1  6  0  0  0
 42 22  1  0  0  0  0
 42 26  1  0  0  0  0
 43 23  1  0  0  0  0
 43 27  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  6  0  0  0
 19 47  1  6  0  0  0
 20 48  1  6  0  0  0
 21 49  1  6  0  0  0
 22 50  1  1  0  0  0
 23 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  1  0  0  0
M  END

HMDB0240496
     RDKit          3D
Daidzein diglucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    9.0003    0.3639   -2.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.5356   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9705    0.3693   -1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    0.9223    0.0315 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5207    1.0337   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726   -0.1134    0.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8396   -0.2359   -0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.1622   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    0.0497    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    0.1129    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.0361   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.0402   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -0.6237    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -0.6039    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.0617   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    0.0994    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    0.7992   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    0.8758   -0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8161    0.2545    0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7545   -0.6420   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6055   -1.0669    0.8168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3084   -2.2978    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1327   -2.8453    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0784   -2.8746   -0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6236    0.0488    1.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1167    0.0208    2.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9594    1.4024    0.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9526    1.6900   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1084    1.4937   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.4849   -2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    0.7586   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    0.7510   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.3710   -2.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.2516   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -0.3156   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318   -1.3539    0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7301   -2.3687    0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5080   -1.0988    1.4692 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2953   -2.2099    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033    0.1353    1.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1881    0.9707    2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6123    1.0224   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2216    1.9937    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.0480    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.1768    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    0.2838    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -1.1935    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463   -0.4628    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.3016    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0679   -1.3137    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5315   -2.3827   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4738    1.8643    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 11 36  1  0
 36 37  2  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  4  1  0
 37  8  1  0
 34 12  1  0
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 29 19  1  0
  3 44  1  0
  4 45  1  1
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 36 62  1  0
 37 63  1  0
 38 64  1  6
 39 65  1  0
 40 66  1  1
 41 67  1  0
 42 68  1  6
 43 69  1  0
M  END

  Mrv1652310081921122D          

 53 57  0  0  1  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  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
 22 24  1  1  0  0  0
 23 25  1  1  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 15  2  0  0  0  0
 16 29  1  6  0  0  0
 17 30  1  6  0  0  0
 18 31  1  1  0  0  0
 19 32  1  1  0  0  0
 20 33  1  1  0  0  0
 21 34  1  1  0  0  0
 35 24  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 25  1  0  0  0  0
 39  8  1  0  0  0  0
 39 14  1  0  0  0  0
 40 10  1  0  0  0  0
 26 40  1  6  0  0  0
 41 11  1  0  0  0  0
 27 41  1  6  0  0  0
 42 22  1  0  0  0  0
 42 26  1  0  0  0  0
 43 23  1  0  0  0  0
 43 27  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  6  0  0  0
 19 47  1  6  0  0  0
 20 48  1  6  0  0  0
 21 49  1  6  0  0  0
 22 50  1  1  0  0  0
 23 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240496

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O16/c28-15-12-6-5-11(41-27-21(34)17(30)19(32)23(43-27)25(37)38)7-14(12)39-8-13(15)9-1-3-10(4-2-9)40-26-20(33)16(29)18(31)22(42-26)24(35)36/h1-8,16-23,26-27,29-34H,(H,35,36)(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1

> <INCHI_KEY>
NSJKNMPSMHSBQD-MWBUVXCNSA-N

> <FORMULA>
C27H26O16

> <MOLECULAR_WEIGHT>
606.489

> <EXACT_MASS>
606.122084757

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22909768836033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-1.1651493993333324

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3602276574327066

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7046461774246766

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986496737405

> <JCHEM_POLAR_SURFACE_AREA>
259.19999999999993

> <JCHEM_REFRACTIVITY>
133.72559999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240496
     RDKit          3D
Daidzein diglucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    9.0003    0.3639   -2.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.5356   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9705    0.3693   -1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    0.9223    0.0315 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5207    1.0337   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726   -0.1134    0.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8396   -0.2359   -0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.1622   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    0.0497    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    0.1129    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.0361   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.0402   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -0.6237    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -0.6039    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.0617   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    0.0994    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    0.7992   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    0.8758   -0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8161    0.2545    0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7545   -0.6420   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6055   -1.0669    0.8168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3084   -2.2978    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1327   -2.8453    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0784   -2.8746   -0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6236    0.0488    1.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1167    0.0208    2.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9594    1.4024    0.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9526    1.6900   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5371    1.2757    1.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5586    0.8203    2.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    1.4937   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.4849   -2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    0.7586   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    0.7510   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.3710   -2.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.2516   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -0.3156   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318   -1.3539    0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7301   -2.3687    0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5080   -1.0988    1.4692 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2953   -2.2099    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033    0.1353    1.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1881    0.9707    2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6123    1.0224   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2216    1.9937    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.0480    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.1768    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    0.2838    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -1.1935    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463   -0.4628    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.3016    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0679   -1.3137    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5315   -2.3827   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4063   -0.0700    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1505    0.9425    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935    2.2021    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911    1.0800   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0045    2.2485    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6969    0.4183    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    2.0648   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    2.0099   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.3699   -2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -0.4836   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.6599   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509   -3.2556    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902   -0.8998    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759   -2.4465    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643   -0.1568    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738    1.8643    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 11 36  1  0
 36 37  2  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  4  1  0
 37  8  1  0
 34 12  1  0
 33 15  1  0
 29 19  1  0
  3 44  1  0
  4 45  1  1
  6 46  1  1
  9 47  1  0
 10 48  1  0
 13 49  1  0
 16 50  1  0
 19 51  1  1
 21 52  1  1
 24 53  1  0
 25 54  1  6
 26 55  1  0
 27 56  1  1
 28 57  1  0
 29 58  1  1
 30 59  1  0
 31 60  1  0
 32 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  6
 39 65  1  0
 40 66  1  1
 41 67  1  0
 42 68  1  6
 43 69  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  10.780   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      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   8.470   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  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336  13.090   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       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      13.337  12.320   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.669  12.320   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      13.337   7.700   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      12.003  10.010   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.669   7.700   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7   11   14                                                       
CONECT    8   13   39                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   40                                                  
CONECT   11    5    7   41                                                  
CONECT   12    6   14   15                                                  
CONECT   13    8    9   15                                                  
CONECT   14    7   12   39                                                  
CONECT   15   12   13   28                                                  
CONECT   16   18   20   29   44                                             
CONECT   17   19   21   30   45                                             
CONECT   18   16   22   31   46                                             
CONECT   19   17   23   32   47                                             
CONECT   20   16   26   33   48                                             
CONECT   21   17   27   34   49                                             
CONECT   22   18   24   42   50                                             
CONECT   23   19   25   43   51                                             
CONECT   24   22   35   36                                                  
CONECT   25   23   37   38                                                  
CONECT   26   20   40   42   52                                             
CONECT   27   21   41   43   53                                             
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   24                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   25                                                            
CONECT   39    8   14                                                       
CONECT   40   10   26                                                       
CONECT   41   11   27                                                       
CONECT   42   22   26                                                       
CONECT   43   23   27                                                       
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

COMPND    HMDB0240496
HETATM    1  O1  UNL     1       9.000   0.364  -2.261  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.607   0.536  -1.192  1.00  0.00           C  
HETATM    3  O2  UNL     1      10.971   0.369  -1.130  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.869   0.922   0.031  1.00  0.00           C  
HETATM    5  O3  UNL     1       7.521   1.034  -0.155  1.00  0.00           O  
HETATM    6  C3  UNL     1       6.773  -0.113   0.089  1.00  0.00           C  
HETATM    7  O4  UNL     1       5.840  -0.236  -0.915  1.00  0.00           O  
HETATM    8  C4  UNL     1       4.504  -0.162  -0.771  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.870   0.050   0.404  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.471   0.113   0.468  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.685  -0.036  -0.651  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.238   0.040  -0.518  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.403  -0.624   0.509  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.699  -0.604   0.697  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.495   0.062  -0.095  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.871   0.099   0.081  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.714   0.799  -0.750  1.00  0.00           C  
HETATM   18  O6  UNL     1      -6.081   0.876  -0.630  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.816   0.254   0.357  1.00  0.00           C  
HETATM   20  O7  UNL     1      -7.755  -0.642  -0.175  1.00  0.00           O  
HETATM   21  C14 UNL     1      -8.606  -1.067   0.817  1.00  0.00           C  
HETATM   22  C15 UNL     1      -9.308  -2.298   0.401  1.00  0.00           C  
HETATM   23  O8  UNL     1     -10.133  -2.845   1.169  1.00  0.00           O  
HETATM   24  O9  UNL     1      -9.078  -2.875  -0.836  1.00  0.00           O  
HETATM   25  C16 UNL     1      -9.624   0.049   1.034  1.00  0.00           C  
HETATM   26  O10 UNL     1     -10.117   0.021   2.331  1.00  0.00           O  
HETATM   27  C17 UNL     1      -8.959   1.402   0.755  1.00  0.00           C  
HETATM   28  O11 UNL     1      -8.953   1.690  -0.594  1.00  0.00           O  
HETATM   29  C18 UNL     1      -7.537   1.276   1.256  1.00  0.00           C  
HETATM   30  O12 UNL     1      -7.559   0.820   2.572  1.00  0.00           O  
HETATM   31  C19 UNL     1      -4.108   1.494  -1.814  1.00  0.00           C  
HETATM   32  C20 UNL     1      -2.773   1.485  -2.023  1.00  0.00           C  
HETATM   33  C21 UNL     1      -1.956   0.759  -1.151  1.00  0.00           C  
HETATM   34  C22 UNL     1      -0.586   0.751  -1.367  1.00  0.00           C  
HETATM   35  O13 UNL     1      -0.045   1.371  -2.317  1.00  0.00           O  
HETATM   36  C23 UNL     1       2.333  -0.252  -1.845  1.00  0.00           C  
HETATM   37  C24 UNL     1       3.716  -0.316  -1.917  1.00  0.00           C  
HETATM   38  C25 UNL     1       7.632  -1.354   0.262  1.00  0.00           C  
HETATM   39  O14 UNL     1       6.730  -2.369   0.666  1.00  0.00           O  
HETATM   40  C26 UNL     1       8.508  -1.099   1.469  1.00  0.00           C  
HETATM   41  O15 UNL     1       9.295  -2.210   1.768  1.00  0.00           O  
HETATM   42  C27 UNL     1       9.303   0.135   1.232  1.00  0.00           C  
HETATM   43  O16 UNL     1       9.188   0.971   2.356  1.00  0.00           O  
HETATM   44  H1  UNL     1      11.612   1.022  -0.698  1.00  0.00           H  
HETATM   45  H2  UNL     1       9.222   1.994   0.229  1.00  0.00           H  
HETATM   46  H3  UNL     1       6.301   0.048   1.077  1.00  0.00           H  
HETATM   47  H4  UNL     1       4.400   0.177   1.324  1.00  0.00           H  
HETATM   48  H5  UNL     1       2.010   0.284   1.427  1.00  0.00           H  
HETATM   49  H6  UNL     1       0.247  -1.193   1.192  1.00  0.00           H  
HETATM   50  H7  UNL     1      -4.246  -0.463   0.923  1.00  0.00           H  
HETATM   51  H8  UNL     1      -6.162  -0.302   1.045  1.00  0.00           H  
HETATM   52  H9  UNL     1      -8.068  -1.314   1.772  1.00  0.00           H  
HETATM   53  H10 UNL     1      -8.532  -2.383  -1.523  1.00  0.00           H  
HETATM   54  H11 UNL     1     -10.406  -0.070   0.269  1.00  0.00           H  
HETATM   55  H12 UNL     1     -10.151   0.942   2.730  1.00  0.00           H  
HETATM   56  H13 UNL     1      -9.493   2.202   1.289  1.00  0.00           H  
HETATM   57  H14 UNL     1      -9.491   1.080  -1.143  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.005   2.248   1.248  1.00  0.00           H  
HETATM   59  H16 UNL     1      -6.697   0.418   2.768  1.00  0.00           H  
HETATM   60  H17 UNL     1      -4.736   2.065  -2.502  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.272   2.010  -2.834  1.00  0.00           H  
HETATM   62  H19 UNL     1       1.728  -0.370  -2.728  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.240  -0.484  -2.843  1.00  0.00           H  
HETATM   64  H21 UNL     1       8.165  -1.660  -0.636  1.00  0.00           H  
HETATM   65  H22 UNL     1       7.051  -3.256   0.368  1.00  0.00           H  
HETATM   66  H23 UNL     1       7.790  -0.900   2.311  1.00  0.00           H  
HETATM   67  H24 UNL     1       9.776  -2.447   0.915  1.00  0.00           H  
HETATM   68  H25 UNL     1      10.364  -0.157   1.064  1.00  0.00           H  
HETATM   69  H26 UNL     1       9.474   1.864   2.091  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   44
CONECT    4    5   42   45
CONECT    5    6
CONECT    6    7   38   46
CONECT    7    8
CONECT    8    9    9   37
CONECT    9   10   47
CONECT   10   11   11   48
CONECT   11   12   36
CONECT   12   13   13   34
CONECT   13   14   49
CONECT   14   15
CONECT   15   16   16   33
CONECT   16   17   50
CONECT   17   18   31   31
CONECT   18   19
CONECT   19   20   29   51
CONECT   20   21
CONECT   21   22   25   52
CONECT   22   23   23   24
CONECT   24   53
CONECT   25   26   27   54
CONECT   26   55
CONECT   27   28   29   56
CONECT   28   57
CONECT   29   30   58
CONECT   30   59
CONECT   31   32   60
CONECT   32   33   33   61
CONECT   33   34
CONECT   34   35   35
CONECT   36   37   37   62
CONECT   37   63
CONECT   38   39   40   64
CONECT   39   65
CONECT   40   41   42   66
CONECT   41   67
CONECT   42   43   68
CONECT   43   69
END

HMDB0240496
     RDKit          3D
Daidzein diglucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    9.0003    0.3639   -2.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.5356   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9705    0.3693   -1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    0.9223    0.0315 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5207    1.0337   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726   -0.1134    0.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8396   -0.2359   -0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.1622   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    0.0497    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    0.1129    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.0361   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.0402   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -0.6237    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -0.6039    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.0617   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    0.0994    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    0.7992   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    0.8758   -0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8161    0.2545    0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7545   -0.6420   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6055   -1.0669    0.8168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3084   -2.2978    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1327   -2.8453    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0784   -2.8746   -0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6236    0.0488    1.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1167    0.0208    2.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9594    1.4024    0.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9526    1.6900   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5371    1.2757    1.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5586    0.8203    2.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    1.4937   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.4849   -2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    0.7586   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    0.7510   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.3710   -2.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.2516   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -0.3156   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318   -1.3539    0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7301   -2.3687    0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5080   -1.0988    1.4692 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2953   -2.2099    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033    0.1353    1.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1881    0.9707    2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6123    1.0224   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2216    1.9937    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.0480    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.1768    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    0.2838    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -1.1935    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463   -0.4628    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.3016    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0679   -1.3137    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5315   -2.3827   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4063   -0.0700    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1505    0.9425    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935    2.2021    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911    1.0800   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0045    2.2485    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6969    0.4183    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    2.0648   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    2.0099   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.3699   -2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -0.4836   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.6599   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509   -3.2556    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902   -0.8998    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759   -2.4465    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643   -0.1568    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738    1.8643    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 11 36  1  0
 36 37  2  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  4  1  0
 37  8  1  0
 34 12  1  0
 33 15  1  0
 29 19  1  0
  3 44  1  0
  4 45  1  1
  6 46  1  1
  9 47  1  0
 10 48  1  0
 13 49  1  0
 16 50  1  0
 19 51  1  1
 21 52  1  1
 24 53  1  0
 25 54  1  6
 26 55  1  0
 27 56  1  1
 28 57  1  0
 29 58  1  1
 30 59  1  0
 31 60  1  0
 32 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  6
 39 65  1  0
 40 66  1  1
 41 67  1  0
 42 68  1  6
 43 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-[4-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₇H₂₆O₁₆

Average Molecular Weight

606.489

Monoisotopic Molecular Weight

606.122084757

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C27H26O16/c28-15-12-6-5-11(41-27-21(34)17(30)19(32)23(43-27)25(37)38)7-14(12)39-8-13(15)9-1-3-10(4-2-9)40-26-20(33)16(29)18(31)22(42-26)24(35)36/h1-8,16-23,26-27,29-34H,(H,35,36)(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1

InChI Key

NSJKNMPSMHSBQD-MWBUVXCNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-4p-o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Pyranone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Hydroxy acid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240496)

Food

Legumes (HMDB: HMDB0240496)

Soy

Soy (HMDB: HMDB0240496)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.21	ALOGPS
logP	-1.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.73 m³·mol⁻¹	ChemAxon
Polarizability	57.23 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
DeepCCS	[M+H]+	219.936	30932474
DeepCCS	[M-H]-	218.212	30932474
DeepCCS	[M-2H]-	252.708	30932474
DeepCCS	[M+Na]+	226.28	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daidzein diglucuronide	[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5588.8	Standard polar	33892256
Daidzein diglucuronide	[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4645.4	Standard non polar	33892256
Daidzein diglucuronide	[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5492.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daidzein diglucuronide,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5243.7	Semi standard non polar	33892256
Daidzein diglucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O	5262.7	Semi standard non polar	33892256
Daidzein diglucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O	5233.2	Semi standard non polar	33892256
Daidzein diglucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5263.5	Semi standard non polar	33892256
Daidzein diglucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5242.3	Semi standard non polar	33892256
Daidzein diglucuronide,1TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5265.7	Semi standard non polar	33892256
Daidzein diglucuronide,1TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5234.7	Semi standard non polar	33892256
Daidzein diglucuronide,1TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5262.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5092.6	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5097.6	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O	5136.3	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O	5142.0	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C	5124.1	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C	5130.1	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5081.2	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O	5099.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5066.0	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O	5101.6	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5108.4	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5111.5	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5138.3	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #21	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5102.0	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #22	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5139.7	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5111.9	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5084.9	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5125.1	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #26	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	5144.1	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	5124.6	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #28	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	5130.9	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5083.1	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5110.2	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5111.2	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5082.5	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5123.3	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5108.3	Semi standard non polar	33892256
Daidzein diglucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5135.3	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5009.6	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4969.8	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5016.4	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4992.6	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4970.7	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4928.6	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4977.8	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5013.2	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4970.8	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5018.1	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	5006.4	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4966.5	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	5032.7	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5000.0	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4988.0	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5009.6	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5011.3	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4970.7	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5016.7	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	4999.7	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #28	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O	5020.7	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #29	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	5018.9	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5006.8	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #30	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O	4998.3	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #31	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	5001.5	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #32	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4950.6	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #33	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4974.5	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #34	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O	5019.5	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #35	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4997.6	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #36	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	5029.3	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4992.1	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #38	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C	5002.0	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #39	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4957.2	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5009.4	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #40	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C	5002.4	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4973.1	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #42	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4931.0	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #43	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4979.5	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #44	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O	4951.3	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #45	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4975.4	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #46	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O	4958.0	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5014.4	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #48	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4972.5	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #49	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5019.1	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4969.0	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #50	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	5018.2	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #51	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4996.9	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #52	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	5002.4	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	5008.7	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #54	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	5037.5	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #55	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5004.2	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #56	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	5029.7	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5012.6	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4988.7	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5010.6	Semi standard non polar	33892256
Daidzein diglucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5010.6	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4913.1	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4940.6	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4891.6	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4938.8	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4942.6	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4918.2	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4914.6	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4934.8	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4916.0	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4867.5	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4918.2	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4942.6	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4937.5	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4892.0	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4940.4	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4925.5	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4948.0	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4919.7	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4918.3	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4873.4	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4920.5	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4888.3	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4940.5	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #30	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4912.2	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #31	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4881.1	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #32	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4928.3	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #33	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4952.5	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #34	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4923.1	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #35	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4962.1	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4937.3	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4917.2	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #38	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4871.0	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4918.5	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4892.4	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #40	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4941.3	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4897.6	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #42	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4943.2	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #43	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4926.2	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #44	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4947.8	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #45	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4920.9	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #46	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4945.4	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #47	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4914.7	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #48	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4890.7	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #49	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4915.7	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4938.3	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #50	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4941.4	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #51	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4944.8	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #52	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	4894.4	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #53	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4920.8	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #54	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4901.4	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #55	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4944.1	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #56	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4920.8	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #57	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4878.0	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #58	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4921.7	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #59	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C	4894.2	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4918.1	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #60	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4919.2	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #61	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C	4900.9	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #62	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4885.7	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #63	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4909.2	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #64	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4879.9	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #65	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O	4898.5	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #66	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4927.9	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #67	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4950.3	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #68	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4924.0	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #69	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4942.4	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4892.1	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #70	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4962.6	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4850.3	Semi standard non polar	33892256
Daidzein diglucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4890.1	Semi standard non polar	33892256
Daidzein diglucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5516.8	Semi standard non polar	33892256
Daidzein diglucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O	5481.4	Semi standard non polar	33892256
Daidzein diglucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O	5466.3	Semi standard non polar	33892256
Daidzein diglucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5490.6	Semi standard non polar	33892256
Daidzein diglucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5515.8	Semi standard non polar	33892256
Daidzein diglucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5484.3	Semi standard non polar	33892256
Daidzein diglucuronide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5469.8	Semi standard non polar	33892256
Daidzein diglucuronide,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5490.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5598.9	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5513.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O	5531.7	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5537.0	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5522.3	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	5528.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5540.2	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O	5513.2	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5499.2	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O	5514.3	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5568.6	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5557.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5532.5	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	5517.2	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5539.9	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5572.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5549.5	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5573.0	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5537.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5525.5	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	5529.6	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5544.5	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	5571.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5568.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5543.8	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5571.5	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5554.9	Semi standard non polar	33892256
Daidzein diglucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O	5525.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein diglucuronide GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	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 - Daidzein diglucuronide 10V, Positive-QTOF	splash10-053r-0050910000-559bb4bc50587604b6a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein diglucuronide 20V, Positive-QTOF	splash10-01q9-0300950000-cd5477e0b985699d8509	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein diglucuronide 40V, Positive-QTOF	splash10-053r-1100930000-3285be21de817ed0e453	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein diglucuronide 10V, Negative-QTOF	splash10-0ufr-0090700000-b4e47f95c5b6302156d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein diglucuronide 20V, Negative-QTOF	splash10-0m29-4232900000-e66047958e7feda46348	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein diglucuronide 40V, Negative-QTOF	splash10-056r-9145800000-d983ef2bda824593f072	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093687

KNApSAcK ID

Not Available

Chemspider ID

107443789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101098147

PDB ID

Not Available

ChEBI ID

189731

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

Not Available

Showing metabocard for Daidzein diglucuronide (HMDB0240496)

MOL for HMDB0240496 (Daidzein diglucuronide)

3D MOL for HMDB0240496 (Daidzein diglucuronide)

3D SDF for HMDB0240496 (Daidzein diglucuronide)

3D-SDF for HMDB0240496 (Daidzein diglucuronide)

PDB for HMDB0240496 (Daidzein diglucuronide)

3D PDB for HMDB0240496 (Daidzein diglucuronide)

SMILES for HMDB0240496 (Daidzein diglucuronide)

INCHI for HMDB0240496 (Daidzein diglucuronide)

Structure for HMDB0240496 (Daidzein diglucuronide)

3D Structure for HMDB0240496 (Daidzein diglucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra