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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-08 18:48:34 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240486

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Catechin 4'-glucuronide

Description

Catechin 4'-glucuronide belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review a small amount of articles have been published on Catechin 4'-glucuronide.

Structure

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

  Mrv1652310081920482D          

 40 43  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  1  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 12 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 28 17  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 18  1  0  0  0  0
 32 13  1  0  0  0  0
 21 32  1  6  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 12 34  1  1  0  0  0
 15 35  1  1  0  0  0
 16 36  1  6  0  0  0
 37 17  1  0  0  0  0
 18 38  1  6  0  0  0
 39 19  1  0  0  0  0
 21 40  1  1  0  0  0
M  END

HMDB0240486
     RDKit          3D
Catechin 4'-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.9467    1.6900   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    1.7200   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    2.9189   -1.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    0.4726   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5746   -2.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.2056   -0.9455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7066   -0.2910   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.4049   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.5710   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -1.6699    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.5991    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -0.7463    0.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4406   -1.3459   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -0.6627   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181   -0.8789   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502   -0.2317   -2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -0.4656   -3.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    0.6660   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766    0.9224   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    1.8491    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    0.2602    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    0.4425    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.5612    1.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8377    0.7925    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.5584    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.6988    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    1.8816    0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -1.6482    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -2.4631    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281   -0.3896    0.6147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2797    0.3264    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143    0.4625   -0.4935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0365    0.0464   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    3.2913   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6701    0.5685   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -2.1190   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.4346   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -2.6110   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -1.4762    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -1.5913   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -1.2110   -4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    1.2072   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    2.0672    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -0.5163    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    1.3212    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    1.3631    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    1.7535    3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    1.4201    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    2.0794    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -2.1707   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -2.3169    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.6601    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    0.3312    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533    1.5119   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583   -0.9288   -0.9806 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  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 26  8  1  0
 23 12  1  0
 21 14  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  6
  9 37  1  0
 10 38  1  0
 12 39  1  1
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  1
 31 53  1  0
 32 54  1  1
 33 55  1  0
M  END

  Mrv1652310081920482D          

 40 43  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  1  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 12 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 28 17  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 18  1  0  0  0  0
 32 13  1  0  0  0  0
 21 32  1  6  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 12 34  1  1  0  0  0
 15 35  1  1  0  0  0
 16 36  1  6  0  0  0
 37 17  1  0  0  0  0
 18 38  1  6  0  0  0
 39 19  1  0  0  0  0
 21 40  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240486

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O[C@]2([H])OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)C2([H])O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-8-4-10(23)9-6-12(25)18(31-14(9)5-8)7-1-2-13(11(24)3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15-,16-,17?,18+,19?,21+/m0/s1

> <INCHI_KEY>
FXAMKGHSKXKNHR-DAURTTLQSA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.395

> <EXACT_MASS>
466.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.2037305689085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.15268653999999993

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.219547821071252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.023687369708443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752750936

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
106.0115

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240486
     RDKit          3D
Catechin 4'-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.9467    1.6900   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    1.7200   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    2.9189   -1.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    0.4726   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5746   -2.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.2056   -0.9455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7066   -0.2910   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.4049   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.5710   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -1.6699    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.5991    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -0.7463    0.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4406   -1.3459   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -0.6627   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181   -0.8789   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502   -0.2317   -2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -0.4656   -3.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    0.6660   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766    0.9224   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    1.8491    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    0.2602    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    0.4425    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.5612    1.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8377    0.7925    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.5584    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.6988    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    1.8816    0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -1.6482    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -2.4631    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281   -0.3896    0.6147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2797    0.3264    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143    0.4625   -0.4935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0365    0.0464   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    3.2913   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6701    0.5685   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -2.1190   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.4346   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -2.6110   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -1.4762    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -1.5913   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -1.2110   -4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    1.2072   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    2.0672    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -0.5163    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    1.3212    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    1.3631    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    1.7535    3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    1.4201    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    2.0794    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -2.1707   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -2.3169    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.6601    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    0.3312    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533    1.5119   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583   -0.9288   -0.9806 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  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 26  8  1  0
 23 12  1  0
 21 14  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  6
  9 37  1  0
 10 38  1  0
 12 39  1  1
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  1
 31 53  1  0
 32 54  1  1
 33 55  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       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   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      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      17.338  -3.850   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      16.004  -1.540   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      13.337  -6.160   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      14.670  -3.850   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1   13                                                       
CONECT    3    7   11                                                       
CONECT    4    8   10                                                       
CONECT    5    8   14                                                       
CONECT    6    9   12                                                       
CONECT    7    1    3   18                                                  
CONECT    8    4    5   22                                                  
CONECT    9    6   10   14                                                  
CONECT   10    4    9   23                                                  
CONECT   11    3   13   24                                                  
CONECT   12    6   18   25   34                                             
CONECT   13    2   11   32                                                  
CONECT   14    5    9   31                                                  
CONECT   15   16   17   26   35                                             
CONECT   16   15   19   27   36                                             
CONECT   17   15   21   28   37                                             
CONECT   18    7   12   31   38                                             
CONECT   19   16   20   33   39                                             
CONECT   20   19   29   30                                                  
CONECT   21   17   32   33   40                                             
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   20                                                            
CONECT   30   20                                                            
CONECT   31   14   18                                                       
CONECT   32   13   21                                                       
CONECT   33   19   21                                                       
CONECT   34   12                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   21                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0240486
HETATM    1  O1  UNL     1      -2.947   1.690  -2.062  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.160   1.720  -1.799  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.787   2.919  -1.545  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.955   0.473  -1.755  1.00  0.00           C  
HETATM    5  O3  UNL     1      -4.148  -0.575  -2.027  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.569  -1.206  -0.945  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.707  -0.291  -0.348  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.386  -0.405  -0.026  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.703  -1.571  -0.257  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.649  -1.670   0.078  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.300  -0.599   0.640  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.754  -0.746   0.984  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.441  -1.346  -0.068  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.496  -0.663  -0.667  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.818  -0.879  -1.985  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.850  -0.232  -2.624  1.00  0.00           C  
HETATM   17  O6  UNL     1       6.162  -0.466  -3.965  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.567   0.666  -1.869  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.277   0.922  -0.518  1.00  0.00           C  
HETATM   20  O7  UNL     1       7.055   1.849   0.177  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.248   0.260   0.072  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.840   0.443   1.483  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.305   0.561   1.455  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.838   0.793   2.750  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.610   0.558   0.866  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.737   0.699   0.547  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.382   1.882   0.792  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.629  -1.648   0.039  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.079  -2.463   1.021  1.00  0.00           O  
HETATM   30  C20 UNL     1      -5.228  -0.390   0.615  1.00  0.00           C  
HETATM   31  O11 UNL     1      -4.280   0.326   1.356  1.00  0.00           O  
HETATM   32  C21 UNL     1      -5.714   0.463  -0.493  1.00  0.00           C  
HETATM   33  O12 UNL     1      -7.036   0.046  -0.784  1.00  0.00           O  
HETATM   34  H1  UNL     1      -5.008   3.291  -0.643  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.670   0.569  -2.635  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.016  -2.119  -1.240  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.177  -2.435  -0.696  1.00  0.00           H  
HETATM   38  H5  UNL     1       1.156  -2.611  -0.121  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.816  -1.476   1.847  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.249  -1.591  -2.582  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.836  -1.211  -4.132  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.393   1.207  -2.318  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.897   2.067   1.137  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.050  -0.516   2.014  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.279   1.321   1.961  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.077   1.363   0.744  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.931   1.753   3.011  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.129   1.420   1.316  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.346   2.079   0.591  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.437  -2.171  -0.517  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.531  -2.317   1.898  1.00  0.00           H  
HETATM   52  H19 UNL     1      -6.026  -0.660   1.348  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.451   0.331   2.314  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.853   1.512  -0.096  1.00  0.00           H  
HETATM   55  H22 UNL     1      -7.058  -0.929  -0.981  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   34
CONECT    4    5   32   35
CONECT    5    6
CONECT    6    7   28   36
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   25
CONECT   12   13   23   39
CONECT   13   14
CONECT   14   15   15   21
CONECT   15   16   40
CONECT   16   17   18   18
CONECT   17   41
CONECT   18   19   42
CONECT   19   20   21   21
CONECT   20   43
CONECT   21   22
CONECT   22   23   44   45
CONECT   23   24   46
CONECT   24   47
CONECT   25   26   26   48
CONECT   26   27
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   33   54
CONECT   33   55
END

HMDB0240486
     RDKit          3D
Catechin 4'-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.9467    1.6900   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    1.7200   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    2.9189   -1.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    0.4726   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5746   -2.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.2056   -0.9455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7066   -0.2910   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.4049   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.5710   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -1.6699    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.5991    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -0.7463    0.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4406   -1.3459   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -0.6627   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181   -0.8789   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502   -0.2317   -2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -0.4656   -3.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    0.6660   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766    0.9224   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    1.8491    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    0.2602    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    0.4425    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.5612    1.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8377    0.7925    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.5584    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.6988    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    1.8816    0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -1.6482    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -2.4631    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281   -0.3896    0.6147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2797    0.3264    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143    0.4625   -0.4935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0365    0.0464   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    3.2913   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6701    0.5685   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -2.1190   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.4346   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -2.6110   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -1.4762    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -1.5913   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -1.2110   -4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    1.2072   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    2.0672    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -0.5163    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    1.3212    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    1.3631    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    1.7535    3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    1.4201    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    2.0794    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -2.1707   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -2.3169    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.6601    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    0.3312    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533    1.5119   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583   -0.9288   -0.9806 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  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 26  8  1  0
 23 12  1  0
 21 14  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  6
  9 37  1  0
 10 38  1  0
 12 39  1  1
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  1
 31 53  1  0
 32 54  1  1
 33 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₂

Average Molecular Weight

466.395

Monoisotopic Molecular Weight

466.111126148

IUPAC Name

(3S,4S,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

Traditional Name

(3S,4S,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O[C@]2([H])OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)C2([H])O)C=C1

InChI Identifier

InChI=1S/C21H22O12/c22-8-4-10(23)9-6-12(25)18(31-14(9)5-8)7-1-2-13(11(24)3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15-,16-,17?,18+,19?,21+/m0/s1

InChI Key

FXAMKGHSKXKNHR-DAURTTLQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-4p-o-glucuronide
Catechin
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Flavan
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
1-benzopyran
Chromane
Benzopyran
Phenol ether
Phenoxy compound
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240486)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240486)

Tea

Tea products (HMDB: HMDB0240486)

Nut

Nuts (HMDB: HMDB0240486)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240486)

Fruit

Berries (HMDB: HMDB0240486)

Pome

Apple (HMDB: HMDB0240486)

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	0.09	ALOGPS
logP	-0.15	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.01 m³·mol⁻¹	ChemAxon
Polarizability	44.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.175	30932474
DeepCCS	[M-H]-	191.35	30932474
DeepCCS	[M-2H]-	225.272	30932474
DeepCCS	[M+Na]+	199.046	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Catechin 4'-glucuronide	[H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O[C@]2([H])OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)C2([H])O)C=C1	5672.3	Standard polar	33892256
Catechin 4'-glucuronide	[H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O[C@]2([H])OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)C2([H])O)C=C1	4003.2	Standard non polar	33892256
Catechin 4'-glucuronide	[H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O[C@]2([H])OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)C2([H])O)C=C1	4485.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Catechin 4'-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)C(O)=C1	4247.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)C(O)=C1)O2	4225.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O)=C3)OC2=C1	4256.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4238.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O	4220.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TMS,isomer #6	C[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@H]1O	4265.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TMS,isomer #7	C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)OC(C(=O)O)[C@H]1O	4253.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TMS,isomer #8	C[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)OC(C(=O)O)[C@@H](O)[C@@H]1O	4247.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)C(O)=C1)O2	4114.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C3O)C(O)=C1)O2	4125.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C3O)C(O)=C1)O2	4089.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O[Si](C)(C)C)C(O)=C1)O2	4098.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4114.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O	4113.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)C(O)=C3)OC2=C1	4115.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)C(O)=C3)OC2=C1	4091.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)C(O)=C3)OC2=C1	4105.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O[Si](C)(C)C)=C3)OC2=C1	4117.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #19	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O	4125.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O)=C3)OC2=C1	4110.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #20	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4161.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #21	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	4139.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #22	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4143.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #23	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4136.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #24	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4130.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #25	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4161.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #26	C[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4161.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #27	C[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@H]1O[Si](C)(C)C	4170.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #28	C[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)OC(C(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4158.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O	4134.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C2O)C(O)=C1	4162.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C2O)C(O)=C1	4132.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)OC(C(=O)O)[C@@H](O)[C@@H]1O	4135.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4147.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4087.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O	4108.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3963.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)C(O)=C3)OC2=C1	3975.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O[Si](C)(C)C)=C3)OC2=C1	4000.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O	4022.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4041.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4001.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4071.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #16	C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)C(O)=C1	4051.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4061.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4057.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)OC(C(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4028.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O	3981.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	4005.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #21	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4030.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #22	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O	3993.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4000.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #24	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3973.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3981.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3972.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O	3988.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4013.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #29	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3980.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C3O)C(O)=C1)O2	4006.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #30	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4045.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C3O)C(O)=C1)O2	4020.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C3O[Si](C)(C)C)C(O)=C1)O2	4019.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #33	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4011.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C1)O2	3997.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #35	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3968.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #36	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	3990.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #37	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O	3993.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #38	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4014.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #39	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3986.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C3O)C(O)=C1)O2	3960.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #40	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4042.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)C(O)=C3)OC2=C1	4017.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)C(O)=C3)OC2=C1	4020.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)C(O[Si](C)(C)C)=C3)OC2=C1	4011.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)OC2=C1	3994.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)OC2=C1	3970.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3992.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #47	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4035.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #48	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3999.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #49	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4063.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O[Si](C)(C)C)C(O)=C1)O2	3981.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #50	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4056.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #51	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	4056.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #52	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4033.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4050.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #54	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4085.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #55	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4070.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #56	C[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4088.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	3999.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O	3984.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)C(O)=C3)OC2=C1	3998.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)C(O)=C3)OC2=C1	3955.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O	3897.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C3O)C(O)=C1)O2	3930.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C3O[Si](C)(C)C)C(O)=C1)O2	3919.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	3957.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C1)O2	3899.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3914.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	3941.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O	3914.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3911.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3879.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #19	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3933.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3928.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)C(O)=C3)OC2=C1	3928.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)C(O)=C3)OC2=C1	3927.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)C(O[Si](C)(C)C)=C3)OC2=C1	3957.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)OC2=C1	3905.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)OC2=C1	3917.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3941.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #26	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3968.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3928.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #28	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3991.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #29	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3958.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3913.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4004.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3983.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #32	C[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4005.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #33	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4007.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #34	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3999.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #35	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3973.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #36	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O	3927.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #37	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3934.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #38	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3937.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #39	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3968.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3903.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #40	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3964.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #41	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3950.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #42	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3965.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #43	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3935.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #44	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3940.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #45	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3939.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #46	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3933.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #47	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3904.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #48	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3953.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #49	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3927.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3927.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #50	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3964.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #51	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3957.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C1)O2	3963.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #53	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3971.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #54	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3961.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #55	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3942.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #56	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3950.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #57	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3915.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #58	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3963.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #59	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3936.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O	3908.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #60	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3974.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #61	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3959.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)OC2=C1	3973.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)OC2=C1	3975.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3969.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #65	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3947.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #66	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3964.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #67	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4002.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #68	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3998.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #69	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4019.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3897.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #70	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4031.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3862.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3921.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O	3890.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3895.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3888.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3878.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3916.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3868.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #15	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3907.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #16	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3913.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C1)O2	3907.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #18	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3945.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #19	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3919.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3862.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #20	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3901.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #21	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3897.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #22	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3883.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #23	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3925.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #24	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3881.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #25	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3918.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #26	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3920.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)OC2=C1	3922.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)OC2=C1	3955.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3929.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3882.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3913.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #31	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3932.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #32	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3967.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #33	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3963.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #34	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3967.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #35	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3981.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #36	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3903.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #37	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3903.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #38	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3939.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #39	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3901.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3907.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #40	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3943.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #41	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3940.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #42	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3939.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #43	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3959.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #44	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3936.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #45	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3914.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #46	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3897.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #47	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3933.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #48	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3941.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #49	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3948.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3927.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #50	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3946.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #51	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3912.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #52	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3944.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #53	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3949.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #54	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3955.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3959.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #56	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3985.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3907.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3932.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3885.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,5TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3908.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3869.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3886.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #11	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3882.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #12	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3919.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #13	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3929.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #14	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3915.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #15	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3930.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #16	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3887.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #17	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3921.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #18	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3934.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #19	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3916.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3872.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3941.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #21	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3949.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #22	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3875.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #23	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3915.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #24	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3913.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #25	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3905.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3928.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #27	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3942.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #28	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3954.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #3	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3901.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #4	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3854.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #5	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3897.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #6	C[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C[C@@H]3O[Si](C)(C)C)C=C2O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3901.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3896.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3935.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,6TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3912.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)C(O)=C1	4481.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)C(O)=C1)O2	4461.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O)=C3)OC2=C1	4492.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4492.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O	4503.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@H]1O	4500.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)OC(C(=O)O)[C@H]1O	4494.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)OC(C(=O)O)[C@@H](O)[C@@H]1O	4522.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)C(O)=C1)O2	4506.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C3O)C(O)=C1)O2	4531.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C3O)C(O)=C1)O2	4511.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4543.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4535.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O	4577.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)C(O)=C3)OC2=C1	4561.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)OC2=C1	4544.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4566.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4565.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O	4578.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O)=C3)OC2=C1	4523.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4565.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4549.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4577.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4600.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4569.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4602.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4597.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	4573.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)OC(C(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4590.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O	4552.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)C(O)=C1	4533.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	4513.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2O)OC(C(=O)O)[C@@H](O)[C@@H]1O	4540.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4552.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4556.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O	4547.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4614.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4593.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4634.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O	4642.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4601.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4582.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4621.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	4569.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2O)OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4593.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4624.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2O)OC(C(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4575.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O	4591.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4598.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4620.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O	4681.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4676.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4683.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4663.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4675.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H]3O)C=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O	4643.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4636.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4630.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C3O)C(O)=C1)O2	4573.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4653.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C3O)C(O)=C1)O2	4602.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C3O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4624.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4631.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4612.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4617.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4635.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O	4680.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4672.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4680.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C3O)C(O)=C1)O2	4555.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4689.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)OC2=C1	4653.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4667.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4667.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4656.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4648.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4662.3	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4663.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4643.4	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4678.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4571.6	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4638.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4661.2	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4650.5	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4646.8	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4702.1	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4646.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C2O)OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4647.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4614.7	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@@H](OC2=CC=C([C@H]3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C2O)C(O)[C@@H](O)[C@@H]1O	4623.0	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)C(O)=C3)OC2=C1	4603.9	Semi standard non polar	33892256
Catechin 4'-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)OC2=C1	4601.2	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 - Catechin 4'-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Catechin 4'-glucuronide 10V, Positive-QTOF	splash10-01b9-0060900000-52a61d050616297b43fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 4'-glucuronide 20V, Positive-QTOF	splash10-00n1-0947700000-b7a9a3cfcfd5ccbb0ab4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 4'-glucuronide 40V, Positive-QTOF	splash10-000b-1962000000-b1fd5cdc868802f7154d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 4'-glucuronide 10V, Negative-QTOF	splash10-014i-0000900000-4a5ad24a66572fe0844c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 4'-glucuronide 20V, Negative-QTOF	splash10-000j-3482900000-ab2fe173784b78243bc1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 4'-glucuronide 40V, Negative-QTOF	splash10-0079-6982100000-d43231f6d31ead50cfa3	2021-09-25	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB093675

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71260071

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Catechin 4'-glucuronide (HMDB0240486)

MOL for HMDB0240486 (Catechin 4'-glucuronide)

3D MOL for HMDB0240486 (Catechin 4'-glucuronide)

3D SDF for HMDB0240486 (Catechin 4'-glucuronide)

3D-SDF for HMDB0240486 (Catechin 4'-glucuronide)

PDB for HMDB0240486 (Catechin 4'-glucuronide)

3D PDB for HMDB0240486 (Catechin 4'-glucuronide)

SMILES for HMDB0240486 (Catechin 4'-glucuronide)

INCHI for HMDB0240486 (Catechin 4'-glucuronide)

Structure for HMDB0240486 (Catechin 4'-glucuronide)

3D Structure for HMDB0240486 (Catechin 4'-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra