Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:45:06 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039333

Secondary Accession Numbers

HMDB39333

Metabolite Identification

Common Name

Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside

Description

Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside has been detected, but not quantified in, fruits and medlars (Mespilus germanica). This could make quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside.

Structure

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

  Mrv0541 05061311012D          

 45 49  0  0  0  0            999 V2000
    0.0000    2.4750    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.1434    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
    2.8579   -4.1250    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
   -1.4289    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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   -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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 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
 25 22  1  0  0  0  0
 26 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 11  2  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  2  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  9  1  0  0  0  0
 40 28  1  0  0  0  0
 41 10  1  0  0  0  0
 41 29  1  0  0  0  0
 42 11  1  0  0  0  0
 42 25  1  0  0  0  0
 43 13  1  0  0  0  0
 43 28  1  0  0  0  0
 44 17  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 45 29  1  0  0  0  0
M  END

HMDB0039333
     RDKit          3D
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    8.8353   -0.2675   -2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210   -0.1901   -1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.7614   -2.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -1.2195   -1.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143   -1.2047   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -2.4492   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -2.6872   -2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -2.3543   -0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -1.7458    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -0.4181    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.1534    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.1214   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -0.3230   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -0.5675   -2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.7065   -4.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -0.5986   -4.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.7338   -6.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.3541   -3.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -0.2414   -4.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -0.2216   -2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.1194   -0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    0.3256    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    0.5719    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.7951    2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662    1.0450    2.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579    1.1082    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812    2.4714    1.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163    2.6646    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0261    4.1031    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0955    2.1773    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3060    2.4986    1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9357    0.6754    2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.0960    0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879    0.3127    2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    0.4988    4.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    0.7705    3.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    0.5287    3.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    0.4985    4.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    0.3083    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.0638    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.0445    2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -1.8324    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -3.1579    1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -1.1584    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -1.8257    1.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -0.5623   -3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   -1.0028   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    0.7048   -2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.2841   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -3.2904   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -2.0501   -2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930   -2.5780   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -3.7417   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -2.3736    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -0.6615   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -0.8960   -4.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.9127   -6.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.3377   -5.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.0075   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    0.5855    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.8024    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8275    2.0709    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656    4.1808    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3085    4.7805    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455    4.3894    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9956    2.6244    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6310    3.3725    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6959    0.3053    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7177    0.7247    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -0.7577    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    1.4529    4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.9356    4.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.6396    5.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -1.2858    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -3.2707    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630   -0.0986    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.3651    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 24 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  5  1  0
 40 11  1  0
 20 13  1  0
 39 22  1  0
 34 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  9 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 23 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 38 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
M  END

  Mrv0541 05061311012D          

 45 49  0  0  0  0            999 V2000
    0.0000    2.4750    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.1434    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
    2.8579   -4.1250    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
   -1.4289    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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   -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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 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
 25 22  1  0  0  0  0
 26 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 11  2  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  2  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  9  1  0  0  0  0
 40 28  1  0  0  0  0
 41 10  1  0  0  0  0
 41 29  1  0  0  0  0
 42 11  1  0  0  0  0
 42 25  1  0  0  0  0
 43 13  1  0  0  0  0
 43 28  1  0  0  0  0
 44 17  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 45 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039333

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(C)C(OC(C)=O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-9-19(34)21(36)23(38)28(40-9)43-13-7-16(33)18-17(8-13)44-26(12-4-5-14(31)15(32)6-12)27(20(18)35)45-29-24(39)22(37)25(10(2)41-29)42-11(3)30/h4-10,19,21-25,28-29,31-34,36-39H,1-3H3

> <INCHI_KEY>
HXCHGMPJLNBHOE-UHFFFAOYSA-N

> <FORMULA>
C29H32O16

> <MOLECULAR_WEIGHT>
636.5548

> <EXACT_MASS>
636.169034976

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
61.820014594945896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.12204195433333326

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.746789305587193

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107098342670986

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

> <JCHEM_POLAR_SURFACE_AREA>
251.3599999999999

> <JCHEM_REFRACTIVITY>
147.48399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039333
     RDKit          3D
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    8.8353   -0.2675   -2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210   -0.1901   -1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.7614   -2.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -1.2195   -1.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143   -1.2047   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -2.4492   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -2.6872   -2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -2.3543   -0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -1.7458    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -0.4181    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.1534    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.1214   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -0.3230   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -0.5675   -2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.7065   -4.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -0.5986   -4.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.7338   -6.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.3541   -3.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -0.2414   -4.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -0.2216   -2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.1194   -0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    0.3256    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    0.5719    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.7951    2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662    1.0450    2.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579    1.1082    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812    2.4714    1.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163    2.6646    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0261    4.1031    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0955    2.1773    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3060    2.4986    1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9357    0.6754    2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.0960    0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879    0.3127    2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    0.4988    4.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    0.7705    3.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    0.5287    3.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    0.4985    4.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    0.3083    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.0638    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.0445    2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -1.8324    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -3.1579    1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -1.1584    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -1.8257    1.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -0.5623   -3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   -1.0028   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    0.7048   -2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.2841   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -3.2904   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -2.0501   -2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930   -2.5780   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -3.7417   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -2.3736    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -0.6615   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -0.8960   -4.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.9127   -6.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.3377   -5.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.0075   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    0.5855    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.8024    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8275    2.0709    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656    4.1808    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3085    4.7805    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455    4.3894    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9956    2.6244    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6310    3.3725    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6959    0.3053    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7177    0.7247    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -0.7577    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    1.4529    4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.9356    4.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.6396    5.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -1.2858    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -3.2707    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630   -0.0986    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.3651    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 24 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  5  1  0
 40 11  1  0
 20 13  1  0
 39 22  1  0
 34 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  9 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 23 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 38 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   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      -4.001   3.850   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      -4.001   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       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5   12                                                       
CONECT    5    4   14                                                       
CONECT    6   12   15                                                       
CONECT    7   13   16                                                       
CONECT    8   13   17                                                       
CONECT    9    1   19   40                                                  
CONECT   10    2   25   41                                                  
CONECT   11    3   30   42                                                  
CONECT   12    4    6   26                                                  
CONECT   13    7    8   43                                                  
CONECT   14    5   15   31                                                  
CONECT   15    6   14   32                                                  
CONECT   16    7   18   33                                                  
CONECT   17    8   18   44                                                  
CONECT   18   16   17   20                                                  
CONECT   19    9   21   34                                                  
CONECT   20   18   27   35                                                  
CONECT   21   19   23   36                                                  
CONECT   22   24   25   37                                                  
CONECT   23   21   28   38                                                  
CONECT   24   22   29   39                                                  
CONECT   25   10   22   42                                                  
CONECT   26   12   27   44                                                  
CONECT   27   20   26   45                                                  
CONECT   28   23   40   43                                                  
CONECT   29   24   41   45                                                  
CONECT   30   11                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40    9   28                                                       
CONECT   41   10   29                                                       
CONECT   42   11   25                                                       
CONECT   43   13   28                                                       
CONECT   44   17   26                                                       
CONECT   45   27   29                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0039333
HETATM    1  C1  UNL     1       8.835  -0.267  -2.423  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.421  -0.190  -1.934  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.686   0.761  -2.251  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.947  -1.219  -1.107  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.614  -1.205  -0.611  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.871  -2.449  -1.052  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.108  -2.687  -2.531  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.523  -2.354  -0.756  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.211  -1.746   0.430  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.719  -0.418   0.275  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.350  -0.153   0.513  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.440  -0.121  -0.494  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.734  -0.323  -1.901  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.327  -0.567  -2.766  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.180  -0.706  -4.126  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.092  -0.599  -4.669  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.277  -0.734  -6.035  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.169  -0.354  -3.826  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.443  -0.241  -4.333  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.970  -0.222  -2.468  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.822   0.119  -0.132  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.244   0.326   1.075  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.577   0.572   1.361  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.054   0.795   2.625  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.366   1.045   2.969  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.458   1.108   2.085  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.781   2.471   1.987  1.00  0.00           O  
HETATM   28  C19 UNL     1      -6.916   2.665   1.205  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.026   4.103   0.807  1.00  0.00           C  
HETATM   30  C21 UNL     1      -8.096   2.177   2.020  1.00  0.00           C  
HETATM   31  O10 UNL     1      -9.306   2.499   1.418  1.00  0.00           O  
HETATM   32  C22 UNL     1      -7.936   0.675   2.162  1.00  0.00           C  
HETATM   33  O11 UNL     1      -8.227   0.096   0.930  1.00  0.00           O  
HETATM   34  C23 UNL     1      -6.588   0.313   2.682  1.00  0.00           C  
HETATM   35  O12 UNL     1      -6.532   0.499   4.073  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.137   0.771   3.674  1.00  0.00           C  
HETATM   37  C25 UNL     1      -0.796   0.529   3.433  1.00  0.00           C  
HETATM   38  O13 UNL     1       0.127   0.499   4.446  1.00  0.00           O  
HETATM   39  C26 UNL     1      -0.362   0.308   2.135  1.00  0.00           C  
HETATM   40  C27 UNL     1       0.957   0.064   1.838  1.00  0.00           C  
HETATM   41  O14 UNL     1       1.777   0.044   2.786  1.00  0.00           O  
HETATM   42  C28 UNL     1       4.347  -1.832   1.394  1.00  0.00           C  
HETATM   43  O15 UNL     1       4.646  -3.158   1.738  1.00  0.00           O  
HETATM   44  C29 UNL     1       5.593  -1.158   0.893  1.00  0.00           C  
HETATM   45  O16 UNL     1       6.745  -1.826   1.345  1.00  0.00           O  
HETATM   46  H1  UNL     1       8.866  -0.562  -3.490  1.00  0.00           H  
HETATM   47  H2  UNL     1       9.411  -1.003  -1.846  1.00  0.00           H  
HETATM   48  H3  UNL     1       9.318   0.705  -2.332  1.00  0.00           H  
HETATM   49  H4  UNL     1       5.108  -0.284  -0.995  1.00  0.00           H  
HETATM   50  H5  UNL     1       5.288  -3.290  -0.450  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.911  -2.050  -2.949  1.00  0.00           H  
HETATM   52  H7  UNL     1       4.193  -2.578  -3.110  1.00  0.00           H  
HETATM   53  H8  UNL     1       5.474  -3.742  -2.635  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.383  -2.374   0.869  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.355  -0.662  -2.387  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.997  -0.896  -4.800  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.471  -0.913  -6.616  1.00  0.00           H  
HETATM   58  H13 UNL     1       3.598  -0.338  -5.321  1.00  0.00           H  
HETATM   59  H14 UNL     1       2.861  -0.008  -1.882  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.258   0.586   0.552  1.00  0.00           H  
HETATM   61  H16 UNL     1      -5.209   0.802   1.048  1.00  0.00           H  
HETATM   62  H17 UNL     1      -6.827   2.071   0.254  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.866   4.181   0.059  1.00  0.00           H  
HETATM   64  H19 UNL     1      -7.308   4.781   1.641  1.00  0.00           H  
HETATM   65  H20 UNL     1      -6.045   4.389   0.346  1.00  0.00           H  
HETATM   66  H21 UNL     1      -7.996   2.624   3.031  1.00  0.00           H  
HETATM   67  H22 UNL     1      -9.631   3.373   1.773  1.00  0.00           H  
HETATM   68  H23 UNL     1      -8.696   0.305   2.883  1.00  0.00           H  
HETATM   69  H24 UNL     1      -8.718   0.725   0.341  1.00  0.00           H  
HETATM   70  H25 UNL     1      -6.396  -0.758   2.453  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.356   1.453   4.231  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.425   0.936   4.701  1.00  0.00           H  
HETATM   73  H28 UNL     1      -0.048   0.640   5.415  1.00  0.00           H  
HETATM   74  H29 UNL     1       4.055  -1.286   2.335  1.00  0.00           H  
HETATM   75  H30 UNL     1       5.594  -3.271   2.017  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.663  -0.099   1.225  1.00  0.00           H  
HETATM   77  H32 UNL     1       7.063  -1.365   2.179  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   44   49
CONECT    6    7    8   50
CONECT    7   51   52   53
CONECT    8    9
CONECT    9   10   42   54
CONECT   10   11
CONECT   11   12   12   40
CONECT   12   13   21
CONECT   13   14   14   20
CONECT   14   15   55
CONECT   15   16   16   56
CONECT   16   17   18
CONECT   17   57
CONECT   18   19   20   20
CONECT   19   58
CONECT   20   59
CONECT   21   22
CONECT   22   23   23   39
CONECT   23   24   60
CONECT   24   25   36   36
CONECT   25   26
CONECT   26   27   34   61
CONECT   27   28
CONECT   28   29   30   62
CONECT   29   63   64   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   34   68
CONECT   33   69
CONECT   34   35   70
CONECT   35   71
CONECT   36   37   72
CONECT   37   38   39   39
CONECT   38   73
CONECT   39   40
CONECT   40   41   41
CONECT   42   43   44   74
CONECT   43   75
CONECT   44   45   76
CONECT   45   77
END

HMDB0039333
     RDKit          3D
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    8.8353   -0.2675   -2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210   -0.1901   -1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.7614   -2.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -1.2195   -1.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143   -1.2047   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -2.4492   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -2.6872   -2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -2.3543   -0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -1.7458    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -0.4181    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.1534    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.1214   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -0.3230   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -0.5675   -2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.7065   -4.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -0.5986   -4.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.7338   -6.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.3541   -3.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -0.2414   -4.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -0.2216   -2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.1194   -0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    0.3256    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    0.5719    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.7951    2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662    1.0450    2.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579    1.1082    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812    2.4714    1.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163    2.6646    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0261    4.1031    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0955    2.1773    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3060    2.4986    1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9357    0.6754    2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.0960    0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879    0.3127    2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    0.4988    4.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    0.7705    3.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    0.5287    3.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    0.4985    4.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    0.3083    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.0638    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.0445    2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -1.8324    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -3.1579    1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -1.1584    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -1.8257    1.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -0.5623   -3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   -1.0028   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    0.7048   -2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.2841   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -3.2904   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -2.0501   -2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930   -2.5780   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -3.7417   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -2.3736    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -0.6615   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -0.8960   -4.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.9127   -6.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.3377   -5.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.0075   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    0.5855    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.8024    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8275    2.0709    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656    4.1808    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3085    4.7805    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455    4.3894    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9956    2.6244    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6310    3.3725    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6959    0.3053    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7177    0.7247    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -0.7577    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    1.4529    4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.9356    4.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.6396    5.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -1.2858    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -3.2707    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630   -0.0986    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.3651    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 24 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  5  1  0
 40 11  1  0
 20 13  1  0
 39 22  1  0
 34 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  9 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 23 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 38 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quercetin 3-(4''-acetylrhamnoside)-7-rhamnoside	HMDB
6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₂₉H₃₂O₁₆

Average Molecular Weight

636.5548

Monoisotopic Molecular Weight

636.169034976

IUPAC Name

6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

Traditional Name

6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

104594-65-2

SMILES

CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(C)C(OC(C)=O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H32O16/c1-9-19(34)21(36)23(38)28(40-9)43-13-7-16(33)18-17(8-13)44-26(12-4-5-14(31)15(32)6-12)27(20(18)35)45-29-24(39)22(37)25(10(2)41-29)42-11(3)30/h4-10,19,21-25,28-29,31-34,36-39H,1-3H3

InChI Key

HXCHGMPJLNBHOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Pyran
Monosaccharide
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039333)
Cytoplasm (HMDB: HMDB0039333)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039333)

Source

Exogenous

Exogenous (HMDB: HMDB0039333)

Food

Food (HMDB: HMDB0039333)

Fruit

Pome

Medlar (FooDB: FOOD00114)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039333)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039333)

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	1.6 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.12	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.48 m³·mol⁻¹	ChemAxon
Polarizability	61.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	244.561	31661259
DarkChem	[M-H]-	234.737	31661259
DeepCCS	[M+H]+	234.859	30932474
DeepCCS	[M-H]-	232.922	30932474
DeepCCS	[M-2H]-	266.161	30932474
DeepCCS	[M+Na]+	240.599	30932474
AllCCS	[M+H]+	237.5	32859911
AllCCS	[M+H-H2O]+	236.5	32859911
AllCCS	[M+NH4]+	238.4	32859911
AllCCS	[M+Na]+	238.7	32859911
AllCCS	[M-H]-	234.0	32859911
AllCCS	[M+Na-2H]-	236.6	32859911
AllCCS	[M+HCOO]-	239.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(C)C(OC(C)=O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O	6064.3	Standard polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(C)C(OC(C)=O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O	5085.2	Standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(C)C(OC(C)=O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O	5573.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	5282.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5263.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5283.9	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5285.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5284.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5281.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5264.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5270.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	5097.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5051.9	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5100.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5093.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5077.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5115.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5077.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5124.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #17	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5117.9	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #18	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5099.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #19	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5138.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	5073.0	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #20	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5112.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #21	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5146.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #22	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5173.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #23	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5154.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #24	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5127.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #25	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5161.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #26	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5152.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #27	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5167.0	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #28	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5147.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	5141.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	5104.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	5141.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	5138.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	5120.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5114.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5091.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4930.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4912.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4882.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4966.0	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4984.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	5001.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4970.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4973.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #17	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4943.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #18	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4911.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #19	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4997.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4931.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #20	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4968.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #21	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5009.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #22	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	4970.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #23	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	4906.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #24	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4972.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #25	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4973.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #26	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4948.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #27	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	4926.9	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #28	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4938.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #29	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4949.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4859.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #30	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4924.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #31	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4932.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #32	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4889.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #33	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4862.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #34	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4953.9	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #35	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4930.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #36	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4967.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #37	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	4949.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #38	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4963.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #39	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4972.9	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4923.9	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #40	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4946.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #41	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4956.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #42	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4915.9	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #43	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4887.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #44	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4976.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #45	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4950.9	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #46	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4986.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #47	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5006.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #48	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5014.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #49	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5044.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4937.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #50	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5005.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #51	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5008.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #52	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5040.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #53	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5024.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #54	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5035.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #55	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5026.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #56	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5036.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4907.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4907.0	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4836.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,3TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4897.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	5463.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5449.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5476.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5498.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5508.0	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5488.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TBDMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5474.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,1TBDMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5493.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	5515.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5444.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5458.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5499.0	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5484.4	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5512.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5478.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5489.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #17	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5529.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #18	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5514.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #19	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5521.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	5480.6	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #20	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5483.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #21	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5495.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #22	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5539.0	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #23	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5535.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #24	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5497.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #25	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5514.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #26	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5510.1	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #27	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	5502.0	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #28	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C1O	5508.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	5511.3	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	5466.9	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	5489.7	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5520.2	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5498.8	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5499.5	Semi standard non polar	33892256
Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside,2TBDMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C1O	5479.8	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 - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-016v-9800354000-687f6e6cd9201c538791	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 10V, Positive-QTOF	splash10-0fen-0111913000-432b5f508d5df194b9d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 20V, Positive-QTOF	splash10-0udi-0219800000-a6c35176d28fc2943113	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 40V, Positive-QTOF	splash10-0udi-0539400000-3e3ada975f133941631d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 10V, Negative-QTOF	splash10-000l-5312946000-e62b5e668591752a0893	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 20V, Negative-QTOF	splash10-054t-4232911000-b57f74382078430338ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 40V, Negative-QTOF	splash10-0a4m-9155300000-c98a6a0bdf1004113011	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 10V, Negative-QTOF	splash10-000i-0000009000-a0841540eb37665178fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 20V, Negative-QTOF	splash10-000i-0030019000-e4ef9374fb67906f5d16	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 40V, Negative-QTOF	splash10-00sa-2591022000-84eb80429bcf0df1e75b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 10V, Positive-QTOF	splash10-000i-0000009000-f14942cf7701f02e1e57	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 20V, Positive-QTOF	splash10-000i-0000009000-25898351c3edcaddc4a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside 40V, Positive-QTOF	splash10-000b-2090015000-215603854ebfd37d4886	2021-09-24	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

FDB018886

KNApSAcK ID

C00005983

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

74978214

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 Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside (HMDB0039333)

MOL for HMDB0039333 (Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside)

3D MOL for HMDB0039333 (Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside)

3D SDF for HMDB0039333 (Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside)

3D-SDF for HMDB0039333 (Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside)

PDB for HMDB0039333 (Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside)

3D PDB for HMDB0039333 (Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside)

SMILES for HMDB0039333 (Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside)

INCHI for HMDB0039333 (Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside)

Structure for HMDB0039333 (Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside)

3D Structure for HMDB0039333 (Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra