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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:37:09 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037375

Secondary Accession Numbers

HMDB37375

Metabolite Identification

Common Name

Isorhamnetin 3-glucoside 4'-rhamnoside

Description

Isorhamnetin 3-glucoside 4'-rhamnoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isorhamnetin 3-glucoside 4'-rhamnoside has been detected, but not quantified in, parsnips (Pastinaca sativa). This could make isorhamnetin 3-glucoside 4'-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isorhamnetin 3-glucoside 4'-rhamnoside.

Structure

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


  Mrv0541 05061309452D          

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

HMDB0037375
     RDKit          3D
Isorhamnetin 3-glucoside 4'-rhamnoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    0.6752   -3.1376   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -2.4056   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -1.0933   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.3688   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.9410   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    1.7246   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    3.0607   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    3.8912   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    5.2712   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    6.2034   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    7.5836   -1.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    5.7391   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    4.3670   -2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    3.9807   -2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    3.4853   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    2.1091   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.6081   -2.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.2584   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -0.0986   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.7217   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -1.0985   -1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826   -2.0055   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802   -1.4467    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.7892    1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -3.2203   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918   -4.1357    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -2.8650    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.4672    1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.7745   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -1.2136    1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.5470   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    0.8456    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.4693   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -1.2222    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -0.8532    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.7290    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -1.1483    2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -2.2199    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -0.4221    2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    0.8027    3.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -0.1353    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    1.2484    0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -0.8290    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -2.1599   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -3.9059   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -3.7255   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -2.5530   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5910    8.0139   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    6.4268   -2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    3.1202   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    0.1296    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220   -2.3878   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9800    0.0405    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -3.7561   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -4.6460    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -3.7743    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -2.2959    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.3030   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -0.3518    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    2.5897    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    1.3357    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    0.1574    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -0.4608    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -2.2876    4.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -3.1984    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -1.9997    4.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -0.9796    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    1.4442    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2185    1.4742   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0271   -2.7357    0.6296 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
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 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
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 16 18  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
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 25 27  1  0
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 27 29  1  0
 29 30  1  0
  5 31  2  0
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 39 40  1  0
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 41 43  1  0
 43 44  1  0
 33  3  1  0
 43 35  1  0
 18  6  2  0
 29 20  1  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 20 53  1  0
 22 54  1  0
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 31 64  1  0
 32 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
M  END


  Mrv0541 05061309452D          

 44 48  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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    0.8250    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
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    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
    6.4302    2.0625    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    5.0013    1.2375    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  2  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39  2  1  0  0  0  0
 39 14  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 25  1  0  0  0  0
 42 13  1  0  0  0  0
 42 27  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
 44 26  1  0  0  0  0
 44 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037375

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)42-13-4-3-10(5-14(13)39-2)25-26(20(34)17-12(31)6-11(30)7-15(17)41-25)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3

> <INCHI_KEY>
GVBDKXQDCPGLFU-UHFFFAOYSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
60.18868664700358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.2200993666666664

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.107345167639538

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.437259895344367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61220037882092

> <JCHEM_POLAR_SURFACE_AREA>
254.5199999999999

> <JCHEM_REFRACTIVITY>
144.3585

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037375
     RDKit          3D
Isorhamnetin 3-glucoside 4'-rhamnoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    0.6752   -3.1376   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -2.4056   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -1.0933   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.3688   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.9410   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    1.7246   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    3.0607   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    3.8912   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    5.2712   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    6.2034   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    7.5836   -1.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    5.7391   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    4.3670   -2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    3.9807   -2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    3.4853   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    2.1091   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.6081   -2.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.2584   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -0.0986   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.7217   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -1.0985   -1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826   -2.0055   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802   -1.4467    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.7892    1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -3.2203   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918   -4.1357    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -2.8650    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.4672    1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.7745   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -1.2136    1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.5470   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    0.8456    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.4693   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -1.2222    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -0.8532    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.7290    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -1.1483    2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -2.2199    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -0.4221    2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    0.8027    3.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -0.1353    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    1.2484    0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -0.8290    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -2.1599   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -3.9059   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -3.7255   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -2.5530   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -0.8455   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    5.6214   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    8.0139   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    6.4268   -2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    3.1202   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    0.1296    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220   -2.3878   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   -2.3018    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -0.7815    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800    0.0405    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -3.7561   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -4.6460    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -3.7743    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -2.2959    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.3030   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -0.3518    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    2.5897    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    1.3357    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    0.1574    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -0.4608    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -2.2876    4.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -3.1984    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -1.9997    4.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -0.9796    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    1.4442    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -0.4152    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185    1.4742   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111   -0.2854   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271   -2.7357    0.6296 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  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 33  3  1  0
 43 35  1  0
 18  6  2  0
 29 20  1  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   39                                                            
CONECT    3    4   10                                                       
CONECT    4    3   13                                                       
CONECT    5   10   14                                                       
CONECT    6   11   12                                                       
CONECT    7   11   15                                                       
CONECT    8   16   29                                                       
CONECT    9    1   18   40                                                  
CONECT   10    3    5   25                                                  
CONECT   11    6    7   30                                                  
CONECT   12    6   17   31                                                  
CONECT   13    4   14   42                                                  
CONECT   14    5   13   39                                                  
CONECT   15    7   17   41                                                  
CONECT   16    8   19   43                                                  
CONECT   17   12   15   20                                                  
CONECT   18    9   21   32                                                  
CONECT   19   16   22   33                                                  
CONECT   20   17   26   34                                                  
CONECT   21   18   23   35                                                  
CONECT   22   19   24   36                                                  
CONECT   23   21   27   37                                                  
CONECT   24   22   28   38                                                  
CONECT   25   10   26   41                                                  
CONECT   26   20   25   44                                                  
CONECT   27   23   40   42                                                  
CONECT   28   24   43   44                                                  
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39    2   14                                                       
CONECT   40    9   27                                                       
CONECT   41   15   25                                                       
CONECT   42   13   27                                                       
CONECT   43   16   28                                                       
CONECT   44   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0037375
HETATM    1  C1  UNL     1       0.675  -3.138  -2.042  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.586  -2.406  -1.284  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.384  -1.093  -0.956  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.264  -0.369  -1.329  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.051   0.941  -1.011  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.133   1.725  -1.351  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.013   3.061  -1.325  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.974   3.891  -1.610  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.724   5.271  -1.548  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.686   6.203  -1.836  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.416   7.584  -1.768  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.921   5.739  -2.192  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.242   4.367  -2.275  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.487   3.981  -2.634  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.251   3.485  -1.979  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.417   2.109  -2.015  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.508   1.608  -2.329  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.349   1.258  -1.695  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.633  -0.099  -1.738  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.314  -0.722  -0.630  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.525  -1.099  -1.168  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.283  -2.005  -0.524  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.180  -1.447   0.553  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.542  -0.789   1.566  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.521  -3.220  -0.119  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.292  -4.136   0.594  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.306  -2.865   0.660  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.573  -2.467   1.971  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.501  -1.774  -0.037  1.00  0.00           C  
HETATM   30  O11 UNL     1      -1.721  -1.214   1.007  1.00  0.00           O  
HETATM   31  C20 UNL     1       1.065   1.547  -0.254  1.00  0.00           C  
HETATM   32  C21 UNL     1       2.186   0.846   0.129  1.00  0.00           C  
HETATM   33  C22 UNL     1       2.390  -0.469  -0.195  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.489  -1.222   0.160  1.00  0.00           O  
HETATM   35  C23 UNL     1       4.583  -0.853   0.916  1.00  0.00           C  
HETATM   36  O13 UNL     1       4.866  -1.729   1.959  1.00  0.00           O  
HETATM   37  C24 UNL     1       5.690  -1.148   2.878  1.00  0.00           C  
HETATM   38  C25 UNL     1       6.134  -2.220   3.857  1.00  0.00           C  
HETATM   39  C26 UNL     1       6.875  -0.422   2.356  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.969   0.803   3.050  1.00  0.00           O  
HETATM   41  C27 UNL     1       6.904  -0.135   0.912  1.00  0.00           C  
HETATM   42  O15 UNL     1       6.796   1.248   0.643  1.00  0.00           O  
HETATM   43  C28 UNL     1       5.879  -0.829   0.081  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.219  -2.160  -0.142  1.00  0.00           O  
HETATM   45  H1  UNL     1       1.233  -3.906  -2.658  1.00  0.00           H  
HETATM   46  H2  UNL     1      -0.044  -3.725  -1.418  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.090  -2.553  -2.776  1.00  0.00           H  
HETATM   48  H4  UNL     1      -0.506  -0.845  -1.938  1.00  0.00           H  
HETATM   49  H5  UNL     1      -0.741   5.621  -1.266  1.00  0.00           H  
HETATM   50  H6  UNL     1      -2.591   8.014  -0.856  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.733   6.427  -2.433  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.895   3.120  -2.745  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.489   0.130   0.093  1.00  0.00           H  
HETATM   54  H10 UNL     1      -6.022  -2.388  -1.307  1.00  0.00           H  
HETATM   55  H11 UNL     1      -6.756  -2.302   1.018  1.00  0.00           H  
HETATM   56  H12 UNL     1      -6.966  -0.781   0.139  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.980   0.041   1.852  1.00  0.00           H  
HETATM   58  H14 UNL     1      -4.189  -3.756  -1.047  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.768  -4.646   1.252  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.666  -3.774   0.756  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.713  -2.296   2.414  1.00  0.00           H  
HETATM   62  H18 UNL     1      -1.793  -2.303  -0.694  1.00  0.00           H  
HETATM   63  H19 UNL     1      -2.110  -0.352   1.316  1.00  0.00           H  
HETATM   64  H20 UNL     1       0.915   2.590   0.008  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.958   1.336   0.717  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.480   0.157   1.315  1.00  0.00           H  
HETATM   67  H23 UNL     1       5.034  -0.461   3.492  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.451  -2.288   4.733  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.056  -3.198   3.335  1.00  0.00           H  
HETATM   70  H26 UNL     1       7.178  -2.000   4.165  1.00  0.00           H  
HETATM   71  H27 UNL     1       7.814  -0.980   2.653  1.00  0.00           H  
HETATM   72  H28 UNL     1       6.388   1.444   2.551  1.00  0.00           H  
HETATM   73  H29 UNL     1       7.910  -0.415   0.476  1.00  0.00           H  
HETATM   74  H30 UNL     1       7.218   1.474  -0.224  1.00  0.00           H  
HETATM   75  H31 UNL     1       5.711  -0.285  -0.860  1.00  0.00           H  
HETATM   76  H32 UNL     1       6.027  -2.736   0.630  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   48
CONECT    5    6   31   31
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   49
CONECT   10   11   12   12
CONECT   11   50
CONECT   12   13   51
CONECT   13   14   15   15
CONECT   14   52
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   53
CONECT   21   22
CONECT   22   23   25   54
CONECT   23   24   55   56
CONECT   24   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   62
CONECT   30   63
CONECT   31   32   64
CONECT   32   33   33   65
CONECT   33   34
CONECT   34   35
CONECT   35   36   43   66
CONECT   36   37
CONECT   37   38   39   67
CONECT   38   68   69   70
CONECT   39   40   41   71
CONECT   40   72
CONECT   41   42   43   73
CONECT   42   74
CONECT   43   44   75
CONECT   44   76
END

HMDB0037375
     RDKit          3D
Isorhamnetin 3-glucoside 4'-rhamnoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    0.6752   -3.1376   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -2.4056   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -1.0933   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.3688   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.9410   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    1.7246   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    3.0607   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    3.8912   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    5.2712   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    6.2034   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    7.5836   -1.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    5.7391   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    4.3670   -2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    3.9807   -2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    3.4853   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    2.1091   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.6081   -2.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.2584   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -0.0986   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.7217   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -1.0985   -1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826   -2.0055   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802   -1.4467    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.7892    1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -3.2203   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918   -4.1357    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -2.8650    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.4672    1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.7745   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -1.2136    1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.5470   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    0.8456    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.4693   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -1.2222    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -0.8532    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.7290    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -1.1483    2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -2.2199    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -0.4221    2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    0.8027    3.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -0.1353    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    1.2484    0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -0.8290    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -2.1599   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -3.9059   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -3.7255   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -2.5530   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -0.8455   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    5.6214   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    8.0139   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    6.4268   -2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    3.1202   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    0.1296    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220   -2.3878   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   -2.3018    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -0.7815    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800    0.0405    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -3.7561   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -4.6460    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -3.7743    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -2.2959    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -2.3030   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -0.3518    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    2.5897    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    1.3357    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    0.1574    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -0.4608    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -2.2876    4.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -3.1984    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -1.9997    4.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -0.9796    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    1.4442    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -0.4152    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185    1.4742   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111   -0.2854   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271   -2.7357    0.6296 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  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 33  3  1  0
 43 35  1  0
 18  6  2  0
 29 20  1  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.5441

Monoisotopic Molecular Weight

624.169034976

IUPAC Name

5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

28289-13-6

SMILES

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

InChI Identifier

InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)42-13-4-3-10(5-14(13)39-2)25-26(20(34)17-12(31)6-11(30)7-15(17)41-25)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3

InChI Key

GVBDKXQDCPGLFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037375)
Cytoplasm (HMDB: HMDB0037375)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037375)

Source

Exogenous

Food

Food (HMDB: HMDB0037375)

Vegetable

Root vegetable

Parsnip (FooDB: FOOD00129)

Endogenous

Plant

Plant (HMDB: HMDB0037375)

Not Available

Nutrient (HMDB: HMDB0037375)

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
Water Solubility	2.15 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	-1.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.36 m³·mol⁻¹	ChemAxon
Polarizability	60.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	230.263	30932474
DeepCCS	[M-H]-	228.003	30932474
DeepCCS	[M-2H]-	261.244	30932474
DeepCCS	[M+Na]+	236.157	30932474
AllCCS	[M+H]+	235.6	32859911
AllCCS	[M+H-H2O]+	234.5	32859911
AllCCS	[M+NH4]+	236.6	32859911
AllCCS	[M+Na]+	236.9	32859911
AllCCS	[M-H]-	231.6	32859911
AllCCS	[M+Na-2H]-	234.0	32859911
AllCCS	[M+HCOO]-	236.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-glucoside 4'-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5620.9	Standard polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5207.1	Standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5760.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-glucoside 4'-rhamnoside,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5459.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5434.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5457.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5444.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5453.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5436.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5463.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5466.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5489.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5329.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5276.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5273.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5292.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5262.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5304.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5337.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5337.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5325.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5307.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5327.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5318.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5302.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5340.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5315.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5301.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5310.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5281.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5320.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5330.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5315.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5315.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5298.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5317.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5296.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5280.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5337.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5339.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5325.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5312.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5321.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5296.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5331.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5324.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5326.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5290.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5177.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5131.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5186.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5145.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5166.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5204.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5161.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5210.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5151.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5164.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5170.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5196.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5179.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5169.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5190.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5202.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5134.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5153.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5169.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5188.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5204.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5109.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5225.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5138.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5173.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5123.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5179.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5218.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5086.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5125.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #37	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5067.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #38	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5129.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #39	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5172.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5176.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #40	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5158.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #41	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5110.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #42	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5165.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #43	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5179.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #44	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5125.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #45	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5137.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #46	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5207.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #47	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5156.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #48	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5161.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #49	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5204.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5230.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #50	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5183.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #51	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5199.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #52	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5232.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #53	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5180.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #54	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5237.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #55	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5147.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #56	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5186.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #57	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5131.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #58	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5187.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #59	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5205.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5186.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #60	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5160.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #61	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5211.5	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #62	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5171.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #63	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5181.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #64	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5204.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #65	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5140.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #66	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5207.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #67	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5155.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #68	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5218.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #69	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5163.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5205.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #70	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5110.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #71	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5176.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #72	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5176.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #73	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5226.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #74	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5198.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #75	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5180.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #76	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5191.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #77	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5200.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #78	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5145.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #79	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5158.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5148.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #80	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5215.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #81	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5116.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #82	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5218.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #83	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5170.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #84	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5185.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5185.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5681.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5655.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5671.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5649.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5674.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5656.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5676.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5640.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,1TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5663.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5708.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5647.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5636.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5647.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5625.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5644.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5677.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5693.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5675.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5659.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5673.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5688.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5643.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5672.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #22	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5682.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #23	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5659.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #24	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5663.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5663.7	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5680.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5698.3	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5678.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5659.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5671.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5675.2	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5673.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5650.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5676.0	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[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=C1OC1OC(C)C(O)C(O)C1O	5697.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[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=C1OC1OC(C)C(O)C(O)C1O	5675.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)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=C1OC1OC(C)C(O)C(O)C1O	5688.8	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5685.9	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5661.4	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5682.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5676.1	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5687.6	Semi standard non polar	33892256
Isorhamnetin 3-glucoside 4'-rhamnoside,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5669.2	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 - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9500064000-1d4fe7e7a52352ef3452	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 10V, Positive-QTOF	splash10-03fr-0101903000-6b16d396b01db3b1bc80	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 20V, Positive-QTOF	splash10-02t9-0209700000-7d7400cd879c4dd3ce48	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 40V, Positive-QTOF	splash10-014i-1309200000-bb0cb4c3c1e18da4a7ca	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 10V, Negative-QTOF	splash10-074i-3503829000-f38b1336ab1e7f55755a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 20V, Negative-QTOF	splash10-08i0-1202901000-e8a71ba13f006a3e325f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 40V, Negative-QTOF	splash10-03di-4319300000-70f34d5588762e29c9b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 10V, Negative-QTOF	splash10-00di-0000009000-052e8fc3504e566969db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 20V, Negative-QTOF	splash10-0229-0000509000-d9f160e5e30a22651369	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 40V, Negative-QTOF	splash10-03di-0010901000-4aa55a0e077f1d3810fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 10V, Positive-QTOF	splash10-03di-0000902000-252062a0cf3026195ab6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 20V, Positive-QTOF	splash10-03i0-0000909000-1b4a30db94cedf37615b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 4'-rhamnoside 40V, Positive-QTOF	splash10-03di-0000900000-7538d50ad8d2d09781eb	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016412

KNApSAcK ID

C00005562

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

74978259

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isorhamnetin 3-glucoside 4'-rhamnoside (HMDB0037375)

MOL for HMDB0037375 (Isorhamnetin 3-glucoside 4'-rhamnoside)

3D MOL for HMDB0037375 (Isorhamnetin 3-glucoside 4'-rhamnoside)

3D SDF for HMDB0037375 (Isorhamnetin 3-glucoside 4'-rhamnoside)

3D-SDF for HMDB0037375 (Isorhamnetin 3-glucoside 4'-rhamnoside)

PDB for HMDB0037375 (Isorhamnetin 3-glucoside 4'-rhamnoside)

3D PDB for HMDB0037375 (Isorhamnetin 3-glucoside 4'-rhamnoside)

SMILES for HMDB0037375 (Isorhamnetin 3-glucoside 4'-rhamnoside)

INCHI for HMDB0037375 (Isorhamnetin 3-glucoside 4'-rhamnoside)

Structure for HMDB0037375 (Isorhamnetin 3-glucoside 4'-rhamnoside)

3D Structure for HMDB0037375 (Isorhamnetin 3-glucoside 4'-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra