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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 15:46:08 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240536

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isorhamnetin 3-glucuronide

Description

Isorhamnetin 3-glucuronide belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Based on a literature review a significant number of articles have been published on Isorhamnetin 3-glucuronide.

Structure

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

  Mrv1652310111917462D          

 40 43  0  0  1  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 20 21  1  6  0  0  0
 22 17  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  2  0  0  0  0
 15 27  1  1  0  0  0
 16 28  1  6  0  0  0
 17 29  1  6  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 32  1  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 22 34  1  1  0  0  0
 35 20  1  0  0  0  0
 35 22  1  0  0  0  0
 15 36  1  6  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
 20 39  1  6  0  0  0
 22 40  1  6  0  0  0
M  END

HMDB0240536
     RDKit          3D
Isorhamnetin 3-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.8225   -4.7535   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -3.7233   -1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -2.5628   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -1.4144   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -0.2330   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    1.0175   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    2.1488    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    3.3188    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    4.4290    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    5.6878    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    6.8030    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    5.8533    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    4.7574    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    4.9611   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    3.5166   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    2.3888   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    2.4675   -0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    1.1634   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.0857   -0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.7065    0.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3248   -1.9776   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -2.3779   -0.5302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0226   -1.6642   -1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -2.0221   -2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.6498   -2.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -2.4024    0.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5790   -3.6750    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -1.3323    1.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3624   -0.9050    2.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.1428    0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2934    0.7646    1.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.2267    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.3319    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -2.5136   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -3.6565   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -5.7127   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -5.1347   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.8391   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.4802   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    4.2693    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    7.2920    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    6.8285    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    4.4862   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -0.6026    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -3.4482   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.6883   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -2.1468    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -4.1365    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.7791    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -1.6981    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    0.2995    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    1.5552    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.6898    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435   -1.2625    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -3.5837    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 18  6  2  0
 30 20  1  0
 15  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 20 44  1  1
 22 45  1  6
 25 46  1  0
 26 47  1  6
 27 48  1  0
 28 49  1  1
 29 50  1  0
 30 51  1  6
 31 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
M  END

  Mrv1652310111917462D          

 40 43  0  0  1  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 20 21  1  6  0  0  0
 22 17  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  2  0  0  0  0
 15 27  1  1  0  0  0
 16 28  1  6  0  0  0
 17 29  1  6  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 32  1  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 22 34  1  1  0  0  0
 35 20  1  0  0  0  0
 35 22  1  0  0  0  0
 15 36  1  6  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
 20 39  1  6  0  0  0
 22 40  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240536

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1

> <INCHI_KEY>
VVZWHOMBDMMRSC-NTKSAMNMSA-N

> <FORMULA>
C22H20O13

> <MOLECULAR_WEIGHT>
492.3864

> <EXACT_MASS>
492.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.449824135680004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.32133329800000027

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.374370067374957

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.647099411185527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868297480420704

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999993

> <JCHEM_REFRACTIVITY>
113.62519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240536
     RDKit          3D
Isorhamnetin 3-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.8225   -4.7535   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -3.7233   -1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -2.5628   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -1.4144   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -0.2330   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    1.0175   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    2.1488    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    3.3188    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    4.4290    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    5.6878    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    6.8030    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    5.8533    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    4.7574    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    4.9611   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    3.5166   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    2.3888   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    2.4675   -0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    1.1634   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.0857   -0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.7065    0.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3248   -1.9776   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -2.3779   -0.5302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0226   -1.6642   -1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -2.0221   -2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.6498   -2.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -2.4024    0.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5790   -3.6750    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -1.3323    1.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3624   -0.9050    2.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.1428    0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2934    0.7646    1.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.2267    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.3319    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -2.5136   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -3.6565   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -5.7127   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -5.1347   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.8391   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.4802   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    4.2693    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    7.2920    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    6.8285    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    4.4862   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -0.6026    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -3.4482   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.6883   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -2.1468    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -4.1365    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.7791    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -1.6981    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    0.2995    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    1.5552    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.6898    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435   -1.2625    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -3.5837    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 18  6  2  0
 30 20  1  0
 15  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 20 44  1  1
 22 45  1  6
 25 46  1  0
 26 47  1  6
 27 48  1  0
 28 49  1  1
 29 50  1  0
 30 51  1  6
 31 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.001  -8.470   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       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
CONECT    1   32                                                            
CONECT    2    3    7                                                       
CONECT    3    2    9                                                       
CONECT    4    7   11                                                       
CONECT    5    8   10                                                       
CONECT    6    8   12                                                       
CONECT    7    2    4   18                                                  
CONECT    8    5    6   23                                                  
CONECT    9    3   11   24                                                  
CONECT   10    5   13   25                                                  
CONECT   11    4    9   32                                                  
CONECT   12    6   13   33                                                  
CONECT   13   10   12   14                                                  
CONECT   14   13   19   26                                                  
CONECT   15   16   17   27   36                                             
CONECT   16   15   20   28   37                                             
CONECT   17   15   22   29   38                                             
CONECT   18    7   19   33                                                  
CONECT   19   14   18   34                                                  
CONECT   20   16   21   35   39                                             
CONECT   21   20   30   31                                                  
CONECT   22   17   34   35   40                                             
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   21                                                            
CONECT   31   21                                                            
CONECT   32    1   11                                                       
CONECT   33   12   18                                                       
CONECT   34   19   22                                                       
CONECT   35   20   22                                                       
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   20                                                            
CONECT   40   22                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0240536
HETATM    1  C1  UNL     1       1.823  -4.753  -1.630  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.221  -3.723  -1.171  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.670  -2.563  -0.653  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.878  -1.414  -0.713  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.293  -0.233  -0.202  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.557   1.017  -0.150  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.231   2.149   0.102  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.664   3.319   0.167  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.441   4.429   0.427  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.899   5.688   0.504  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.715   6.803   0.773  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.560   5.853   0.318  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.280   4.757   0.050  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.596   4.961  -0.126  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.300   3.517  -0.016  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.430   2.389  -0.274  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.669   2.468  -0.457  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.232   1.163  -0.330  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.598   0.086  -0.584  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.217  -0.707   0.431  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.325  -1.978  -0.036  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.529  -2.378  -0.530  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.023  -1.664  -1.715  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.149  -2.022  -2.181  1.00  0.00           O  
HETATM   25  O9  UNL     1      -2.359  -0.650  -2.344  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.575  -2.402   0.564  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.579  -3.675   1.125  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.241  -1.332   1.597  1.00  0.00           C  
HETATM   29  O11 UNL     1      -4.362  -0.905   2.285  1.00  0.00           O  
HETATM   30  C19 UNL     1      -2.529  -0.143   0.926  1.00  0.00           C  
HETATM   31  O12 UNL     1      -2.293   0.765   1.938  1.00  0.00           O  
HETATM   32  C20 UNL     1       3.573  -0.227   0.391  1.00  0.00           C  
HETATM   33  C21 UNL     1       4.360  -1.332   0.458  1.00  0.00           C  
HETATM   34  C22 UNL     1       3.910  -2.514  -0.067  1.00  0.00           C  
HETATM   35  O13 UNL     1       4.721  -3.656  -0.000  1.00  0.00           O  
HETATM   36  H1  UNL     1       1.959  -5.713  -0.980  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.324  -5.135  -2.606  1.00  0.00           H  
HETATM   38  H3  UNL     1       0.696  -4.839  -1.899  1.00  0.00           H  
HETATM   39  H4  UNL     1       0.944  -1.480  -1.207  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.506   4.269   0.573  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.126   7.292   0.011  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.080   6.829   0.365  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.409   4.486  -0.264  1.00  0.00           H  
HETATM   44  H9  UNL     1      -0.525  -0.603   1.315  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.387  -3.448  -0.865  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.105  -0.688  -3.321  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.551  -2.147   0.119  1.00  0.00           H  
HETATM   48  H13 UNL     1      -4.421  -4.137   0.885  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.475  -1.779   2.277  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.918  -1.698   2.492  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.168   0.299   0.174  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.885   1.555   1.877  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.944   0.690   0.809  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.343  -1.263   0.931  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.628  -3.584   0.437  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   39
CONECT    5    6   32   32
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   40
CONECT   10   11   12   12
CONECT   11   41
CONECT   12   13   42
CONECT   13   14   15   15
CONECT   14   43
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   30   44
CONECT   21   22
CONECT   22   23   26   45
CONECT   23   24   24   25
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   30   49
CONECT   29   50
CONECT   30   31   51
CONECT   31   52
CONECT   32   33   53
CONECT   33   34   34   54
CONECT   34   35
CONECT   35   55
END

HMDB0240536
     RDKit          3D
Isorhamnetin 3-glucuronide
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.8225   -4.7535   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -3.7233   -1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -2.5628   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -1.4144   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -0.2330   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    1.0175   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    2.1488    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    3.3188    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    4.4290    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    5.6878    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    6.8030    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    5.8533    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    4.7574    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    4.9611   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    3.5166   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    2.3888   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    2.4675   -0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    1.1634   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.0857   -0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.7065    0.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3248   -1.9776   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -2.3779   -0.5302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0226   -1.6642   -1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -2.0221   -2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.6498   -2.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -2.4024    0.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5790   -3.6750    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -1.3323    1.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3624   -0.9050    2.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.1428    0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2934    0.7646    1.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.2267    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.3319    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -2.5136   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -3.6565   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -5.7127   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -5.1347   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.8391   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.4802   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    4.2693    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    7.2920    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    6.8285    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    4.4862   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -0.6026    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -3.4482   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.6883   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -2.1468    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -4.1365    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.7791    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -1.6981    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    0.2995    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    1.5552    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.6898    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435   -1.2625    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -3.5837    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 18  6  2  0
 30 20  1  0
 15  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 20 44  1  1
 22 45  1  6
 25 46  1  0
 26 47  1  6
 27 48  1  0
 28 49  1  1
 29 50  1  0
 30 51  1  6
 31 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₂H₂₀O₁₃

Average Molecular Weight

492.3864

Monoisotopic Molecular Weight

492.090390726

IUPAC Name

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

Traditional Name

(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1

InChI Key

VVZWHOMBDMMRSC-NTKSAMNMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	1.4	ALOGPS
logP	0.32	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.63 m³·mol⁻¹	ChemAxon
Polarizability	45.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	194.9	30932474
DeepCCS	[M-H]-	193.076	30932474
DeepCCS	[M-2H]-	226.325	30932474
DeepCCS	[M+Na]+	201.233	30932474
AllCCS	[M+H]+	207.5	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	209.3	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	203.0	32859911
AllCCS	[M+HCOO]-	203.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-glucuronide	[H][C@@]1(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	6304.6	Standard polar	33892256
Isorhamnetin 3-glucuronide	[H][C@@]1(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4179.8	Standard non polar	33892256
Isorhamnetin 3-glucuronide	[H][C@@]1(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4465.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-glucuronide,1TMS,isomer #1	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4345.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TMS,isomer #2	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4325.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TMS,isomer #3	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4321.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4271.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TMS,isomer #5	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4309.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4294.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TMS,isomer #7	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4314.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #1	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4194.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #10	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4167.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #11	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4218.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #12	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4169.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #13	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4224.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #14	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4197.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #15	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4210.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #16	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4178.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #17	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4146.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4175.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #19	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4177.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #2	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4182.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #20	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4201.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #21	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4169.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #3	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4187.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4157.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #5	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4186.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4230.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #7	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4161.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #8	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4172.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TMS,isomer #9	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4150.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #1	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4101.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #10	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4093.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #11	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4110.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #12	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4126.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #13	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4086.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #14	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4087.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #15	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4115.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #16	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4092.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #17	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4049.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4087.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #19	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4079.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #2	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4091.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #20	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4075.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #21	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4092.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #22	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4112.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #23	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4065.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #24	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4076.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #25	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4100.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #26	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4138.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4095.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #28	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4136.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #29	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4148.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #3	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4072.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #30	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4166.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #31	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4138.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #32	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4108.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #33	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4134.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #34	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4101.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #35	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4133.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4080.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #5	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4101.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4108.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #7	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4065.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #8	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4102.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TMS,isomer #9	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4099.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #1	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4072.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #10	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4053.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #11	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4057.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #12	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4086.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #13	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4084.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #14	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4053.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #15	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4035.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #16	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4077.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #17	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4082.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4079.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #19	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4093.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #2	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4050.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #20	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4072.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #21	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4036.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #22	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4065.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #23	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4054.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #24	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4032.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #25	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4013.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #26	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4052.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4061.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #28	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4062.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #29	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4076.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #3	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4073.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #30	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4053.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #31	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4099.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #32	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4129.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #33	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4096.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #34	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4137.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #35	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4112.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4066.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #5	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4056.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4069.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #7	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4065.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #8	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4051.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,4TMS,isomer #9	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4044.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #1	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4060.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #10	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4046.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #11	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4077.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #12	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4056.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #13	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4084.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #14	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4058.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #15	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4091.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #16	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4057.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #17	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4035.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4061.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #19	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4035.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #2	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4091.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #20	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4068.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #21	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4117.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #3	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4074.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4055.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #5	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4051.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4068.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #7	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4073.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #8	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4056.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,5TMS,isomer #9	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4065.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TBDMS,isomer #1	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4565.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TBDMS,isomer #2	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4554.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TBDMS,isomer #3	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4569.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TBDMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4562.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TBDMS,isomer #5	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4534.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TBDMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4523.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,1TBDMS,isomer #7	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4543.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #1	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4677.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #10	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4611.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #11	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4640.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #12	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4650.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #13	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4637.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #14	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4611.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #15	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4638.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #16	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4645.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #17	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4608.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4642.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #19	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4594.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #2	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4665.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #20	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4617.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #21	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4601.7	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #3	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4614.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4593.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #5	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4624.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4653.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #7	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4655.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #8	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4602.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,2TBDMS,isomer #9	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4585.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #1	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4803.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #10	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4719.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #11	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4738.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #12	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4758.2	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #13	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4719.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #14	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4743.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #15	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4771.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #16	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4749.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #17	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4720.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4756.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #19	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4768.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #2	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4782.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #20	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4694.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #21	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4716.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #22	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4735.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #23	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4690.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #24	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4723.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #25	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4745.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #26	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4770.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4733.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #28	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4775.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #29	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4732.5	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #3	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4791.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #30	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4752.9	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #31	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4731.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #32	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4718.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #33	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4749.6	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #34	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4718.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #35	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4716.3	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #4	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4796.4	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #5	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4804.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #6	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4767.0	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #7	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4743.8	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #8	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4775.1	Semi standard non polar	33892256
Isorhamnetin 3-glucuronide,3TBDMS,isomer #9	COC1=CC(C2=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4787.4	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 - Isorhamnetin 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-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 - Isorhamnetin 3-glucuronide 10V, Positive-QTOF	splash10-016u-0107900000-a732d1ac0de974a50a42	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 20V, Positive-QTOF	splash10-014i-0149100000-384880601fefd9d20156	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 40V, Positive-QTOF	splash10-0uy0-2889000000-2c64dbab60166eaf0a69	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 10V, Negative-QTOF	splash10-00kf-0104900000-5a1f25a67aa31c9739d1	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 20V, Negative-QTOF	splash10-014j-2179500000-4c473fb06bffa7fe8960	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 40V, Negative-QTOF	splash10-014s-3394000000-6824da5c27878f3357bf	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 10V, Negative-QTOF	splash10-0006-0000900000-cd56e63b524a91bda55a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 20V, Negative-QTOF	splash10-0006-0005900000-0c9687b43b44a7f81bb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 40V, Negative-QTOF	splash10-03di-0019100000-b8b1f019bc388c4add89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 10V, Positive-QTOF	splash10-014i-0009200000-2b4b62892313ced15038	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 20V, Positive-QTOF	splash10-014o-0009900000-a61a1b3bac4a385c5579	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucuronide 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00005527

Chemspider ID

4590613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5491630

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 Isorhamnetin 3-glucuronide (HMDB0240536)

MOL for HMDB0240536 (Isorhamnetin 3-glucuronide)

3D MOL for HMDB0240536 (Isorhamnetin 3-glucuronide)

3D SDF for HMDB0240536 (Isorhamnetin 3-glucuronide)

3D-SDF for HMDB0240536 (Isorhamnetin 3-glucuronide)

PDB for HMDB0240536 (Isorhamnetin 3-glucuronide)

3D PDB for HMDB0240536 (Isorhamnetin 3-glucuronide)

SMILES for HMDB0240536 (Isorhamnetin 3-glucuronide)

INCHI for HMDB0240536 (Isorhamnetin 3-glucuronide)

Structure for HMDB0240536 (Isorhamnetin 3-glucuronide)

3D Structure for HMDB0240536 (Isorhamnetin 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra