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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:13:37 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037958

Secondary Accession Numbers

HMDB37958

Metabolite Identification

Common Name

Quercetin 3-rutinoside 3',7-diglucoside

Description

Quercetin 3-rutinoside 3',7-diglucoside 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-rutinoside 3',7-diglucoside has been detected, but not quantified in, a few different foods, such as fruits, sour cherries (Prunus cerasus), and sweet cherries (Prunus avium). This could make quercetin 3-rutinoside 3',7-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-rutinoside 3',7-diglucoside.

Structure

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


  Mrv0541 05061310072D          

 65 71  0  0  0  0            999 V2000
   -1.4289   -4.9500    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
   -0.7145   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    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
   -0.7145   -6.1875    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
    7.1447    0.8250    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
    0.0000   -6.6000    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
    7.1447    0.0000    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
    0.7145   -6.1875    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
    6.4302   -0.4125    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
    0.7145   -5.3625    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
    5.7158    0.0000    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    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
    7.8592    1.2375    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
    0.0000   -7.4250    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
    7.8592   -0.4125    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
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    5.0013   -0.4125    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
    5.7158    0.8250    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
  3  2  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 11  1  0  0  0  0
 35 25  1  0  0  0  0
 35 34  2  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 40  7  1  0  0  0  0
 41  8  1  0  0  0  0
 42 13  1  0  0  0  0
 43 14  1  0  0  0  0
 44 21  1  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 48 25  2  0  0  0  0
 49 26  1  0  0  0  0
 50 27  1  0  0  0  0
 51 28  1  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57  9  1  0  0  0  0
 57 36  1  0  0  0  0
 58 10  1  0  0  0  0
 58 36  1  0  0  0  0
 59 12  1  0  0  0  0
 59 37  1  0  0  0  0
 60 16  1  0  0  0  0
 60 34  1  0  0  0  0
 61 15  1  0  0  0  0
 61 38  1  0  0  0  0
 62 17  1  0  0  0  0
 62 37  1  0  0  0  0
 63 18  1  0  0  0  0
 63 38  1  0  0  0  0
 64 19  1  0  0  0  0
 64 39  1  0  0  0  0
 65 35  1  0  0  0  0
 65 39  1  0  0  0  0
M  END

HMDB0037958
     RDKit          3D
Quercetin 3-rutinoside 3',7-diglucoside
115121  0  0  0  0  0  0  0  0999 V2000
    9.4178   -1.0690    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534   -1.6818    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.8923    0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743   -1.2278    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -0.6301    1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    0.4055    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.3323   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -0.3909   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    0.1776   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    0.6595   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    1.1283   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.4601   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -0.9833   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.5772   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -2.9150   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -3.7164    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -5.0692    0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -3.1683    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -3.9083    0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -5.2447    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -5.5193    2.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -6.8679    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -7.4061    3.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -7.2980    3.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -7.7323    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -8.9774    1.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -7.1201    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -7.2515    1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -5.6876    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -5.5395   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.7758    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.1296   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    2.4223   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    3.0657   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    4.4360   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831    5.0346   -0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497    6.3721   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406    6.6973   -1.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628    8.0634   -2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561    8.1718   -2.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    9.4986   -3.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236    8.8427   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   10.1442   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6849    8.2663    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9702    8.4399   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4266    6.7932    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8298    6.5346    1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    5.1793   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    4.5524   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    5.3187   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    3.1829   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    2.5504   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    3.2753   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    1.1520   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    1.3332   -2.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    0.4994   -2.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -0.6064   -3.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.0279   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -1.3385   -2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.7071    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -3.1864   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645   -3.4451    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -3.2114    2.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281   -3.1003    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6827   -3.2703    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2657   -1.7531    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661   -0.2245    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1897   -0.5595    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1841   -1.6600   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.7211   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090    1.2412    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.9923    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    1.4137   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -0.6113   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290   -0.9503   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126   -3.3388   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -5.4232    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -5.9362    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -6.8896    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -8.5017    4.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -6.9307    4.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -7.0729    4.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -7.9614    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -9.5997    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -7.7072   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -8.1827    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -5.0131    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -6.4506   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.3966    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717    2.4494   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463    6.9847   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310072D          

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M  END
> <DATABASE_ID>
HMDB0037958

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O26/c1-10-21(44)26(49)30(53)36(58-10)57-9-19-24(47)29(52)33(56)39(64-19)65-35-25(48)20-14(43)5-12(59-37-31(54)27(50)22(45)17(7-40)62-37)6-16(20)60-34(35)11-2-3-13(42)15(4-11)61-38-32(55)28(51)23(46)18(8-41)63-38/h2-6,10,17-19,21-24,26-33,36-47,49-56H,7-9H2,1H3

> <INCHI_KEY>
OMIUWTZERGHBER-UHFFFAOYSA-N

> <FORMULA>
C39H50O26

> <MOLECULAR_WEIGHT>
934.7987

> <EXACT_MASS>
934.259031772

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
87.98823962535369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-5.404897161666664

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.973364097149807

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.195348956285736

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67894779563741

> <JCHEM_POLAR_SURFACE_AREA>
423.8200000000002

> <JCHEM_REFRACTIVITY>
204.4339000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037958
     RDKit          3D
Quercetin 3-rutinoside 3',7-diglucoside
115121  0  0  0  0  0  0  0  0999 V2000
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   -9.4439    7.5805   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3465    6.2079    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669   4.620   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       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3   11                                                       
CONECT    3    2   13                                                       
CONECT    4   11   15                                                       
CONECT    5   12   14                                                       
CONECT    6   12   16                                                       
CONECT    7   17   40                                                       
CONECT    8   18   41                                                       
CONECT    9   19   57                                                       
CONECT   10    1   21   58                                                  
CONECT   11    2    4   34                                                  
CONECT   12    5    6   59                                                  
CONECT   13    3   15   42                                                  
CONECT   14    5   20   43                                                  
CONECT   15    4   13   61                                                  
CONECT   16    6   20   60                                                  
CONECT   17    7   22   62                                                  
CONECT   18    8   23   63                                                  
CONECT   19    9   24   64                                                  
CONECT   20   14   16   25                                                  
CONECT   21   10   26   44                                                  
CONECT   22   17   27   45                                                  
CONECT   23   18   28   46                                                  
CONECT   24   19   29   47                                                  
CONECT   25   20   35   48                                                  
CONECT   26   21   30   49                                                  
CONECT   27   22   31   50                                                  
CONECT   28   23   32   51                                                  
CONECT   29   24   33   52                                                  
CONECT   30   26   36   53                                                  
CONECT   31   27   37   54                                                  
CONECT   32   28   38   55                                                  
CONECT   33   29   39   56                                                  
CONECT   34   11   35   60                                                  
CONECT   35   25   34   65                                                  
CONECT   36   30   57   58                                                  
CONECT   37   31   59   62                                                  
CONECT   38   32   61   63                                                  
CONECT   39   33   64   65                                                  
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57    9   36                                                       
CONECT   58   10   36                                                       
CONECT   59   12   37                                                       
CONECT   60   16   34                                                       
CONECT   61   15   38                                                       
CONECT   62   17   37                                                       
CONECT   63   18   38                                                       
CONECT   64   19   39                                                       
CONECT   65   35   39                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0037958
HETATM    1  C1  UNL     1       9.418  -1.069   1.047  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.153  -1.682   0.492  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.096  -0.892   0.944  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.874  -1.228   0.282  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.904  -0.630   1.049  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.259   0.405   0.515  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.293   0.332  -0.580  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.106  -0.391  -0.300  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.052   0.178  -0.952  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.135   0.660  -0.033  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.108   1.128  -0.111  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.276   0.460  -0.104  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.355  -0.983  -0.005  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.563  -1.577  -0.288  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.749  -2.915  -0.196  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.675  -3.716   0.199  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.943  -5.069   0.266  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.454  -3.168   0.491  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.403  -3.908   0.873  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.187  -5.245   1.084  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.229  -5.519   2.420  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.069  -6.868   2.660  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.649  -7.406   3.870  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.030  -7.298   3.704  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.235  -7.732   1.476  1.00  0.00           C  
HETATM   26  O9  UNL     1       0.711  -8.977   1.886  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.301  -7.120   0.584  1.00  0.00           C  
HETATM   28  O10 UNL     1       2.566  -7.251   1.150  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.013  -5.688   0.226  1.00  0.00           C  
HETATM   30  O11 UNL     1       0.710  -5.539  -1.128  1.00  0.00           O  
HETATM   31  C20 UNL     1      -1.326  -1.776   0.378  1.00  0.00           C  
HETATM   32  O12 UNL     1      -3.457   1.130  -0.199  1.00  0.00           O  
HETATM   33  C21 UNL     1      -3.549   2.422  -0.299  1.00  0.00           C  
HETATM   34  C22 UNL     1      -4.788   3.066  -0.396  1.00  0.00           C  
HETATM   35  C23 UNL     1      -4.911   4.436  -0.504  1.00  0.00           C  
HETATM   36  O13 UNL     1      -6.183   5.035  -0.602  1.00  0.00           O  
HETATM   37  C24 UNL     1      -6.450   6.372  -0.713  1.00  0.00           C  
HETATM   38  O14 UNL     1      -7.041   6.697  -1.966  1.00  0.00           O  
HETATM   39  C25 UNL     1      -6.763   8.063  -2.168  1.00  0.00           C  
HETATM   40  C26 UNL     1      -5.456   8.172  -2.937  1.00  0.00           C  
HETATM   41  O15 UNL     1      -5.141   9.499  -3.158  1.00  0.00           O  
HETATM   42  C27 UNL     1      -6.724   8.843  -0.889  1.00  0.00           C  
HETATM   43  O16 UNL     1      -7.221  10.144  -1.164  1.00  0.00           O  
HETATM   44  C28 UNL     1      -7.685   8.266   0.141  1.00  0.00           C  
HETATM   45  O17 UNL     1      -8.970   8.440  -0.330  1.00  0.00           O  
HETATM   46  C29 UNL     1      -7.427   6.793   0.392  1.00  0.00           C  
HETATM   47  O18 UNL     1      -6.830   6.535   1.598  1.00  0.00           O  
HETATM   48  C30 UNL     1      -3.759   5.179  -0.514  1.00  0.00           C  
HETATM   49  C31 UNL     1      -2.512   4.552  -0.417  1.00  0.00           C  
HETATM   50  O19 UNL     1      -1.369   5.319  -0.428  1.00  0.00           O  
HETATM   51  C32 UNL     1      -2.412   3.183  -0.311  1.00  0.00           C  
HETATM   52  C33 UNL     1      -1.194   2.550  -0.219  1.00  0.00           C  
HETATM   53  O20 UNL     1      -0.183   3.275  -0.232  1.00  0.00           O  
HETATM   54  C34 UNL     1       1.480   1.152  -2.028  1.00  0.00           C  
HETATM   55  O21 UNL     1       0.400   1.333  -2.941  1.00  0.00           O  
HETATM   56  C35 UNL     1       2.555   0.499  -2.866  1.00  0.00           C  
HETATM   57  O22 UNL     1       2.057  -0.606  -3.555  1.00  0.00           O  
HETATM   58  C36 UNL     1       3.727   0.028  -1.966  1.00  0.00           C  
HETATM   59  O23 UNL     1       3.924  -1.339  -2.218  1.00  0.00           O  
HETATM   60  C37 UNL     1       5.689  -2.707   0.252  1.00  0.00           C  
HETATM   61  O24 UNL     1       6.104  -3.186  -1.016  1.00  0.00           O  
HETATM   62  C38 UNL     1       6.565  -3.445   1.254  1.00  0.00           C  
HETATM   63  O25 UNL     1       6.181  -3.211   2.573  1.00  0.00           O  
HETATM   64  C39 UNL     1       8.028  -3.100   1.031  1.00  0.00           C  
HETATM   65  O26 UNL     1       8.683  -3.270   2.249  1.00  0.00           O  
HETATM   66  H1  UNL     1      10.266  -1.753   1.124  1.00  0.00           H  
HETATM   67  H2  UNL     1       9.666  -0.225   0.341  1.00  0.00           H  
HETATM   68  H3  UNL     1       9.190  -0.559   2.020  1.00  0.00           H  
HETATM   69  H4  UNL     1       8.184  -1.660  -0.603  1.00  0.00           H  
HETATM   70  H5  UNL     1       5.922  -0.721  -0.701  1.00  0.00           H  
HETATM   71  H6  UNL     1       5.009   1.241   0.192  1.00  0.00           H  
HETATM   72  H7  UNL     1       3.729   0.992   1.357  1.00  0.00           H  
HETATM   73  H8  UNL     1       2.884   1.414  -0.647  1.00  0.00           H  
HETATM   74  H9  UNL     1       0.490  -0.611  -1.554  1.00  0.00           H  
HETATM   75  H10 UNL     1      -4.429  -0.950  -0.606  1.00  0.00           H  
HETATM   76  H11 UNL     1      -4.713  -3.339  -0.424  1.00  0.00           H  
HETATM   77  H12 UNL     1      -3.849  -5.423   0.040  1.00  0.00           H  
HETATM   78  H13 UNL     1      -1.031  -5.936   0.938  1.00  0.00           H  
HETATM   79  H14 UNL     1      -1.182  -6.890   2.847  1.00  0.00           H  
HETATM   80  H15 UNL     1       0.445  -8.502   4.008  1.00  0.00           H  
HETATM   81  H16 UNL     1       0.307  -6.931   4.808  1.00  0.00           H  
HETATM   82  H17 UNL     1       2.411  -7.073   4.593  1.00  0.00           H  
HETATM   83  H18 UNL     1      -0.687  -7.961   0.875  1.00  0.00           H  
HETATM   84  H19 UNL     1       0.685  -9.600   1.104  1.00  0.00           H  
HETATM   85  H20 UNL     1       1.321  -7.707  -0.362  1.00  0.00           H  
HETATM   86  H21 UNL     1       2.846  -8.183   1.172  1.00  0.00           H  
HETATM   87  H22 UNL     1       1.842  -5.013   0.465  1.00  0.00           H  
HETATM   88  H23 UNL     1       0.807  -6.451  -1.544  1.00  0.00           H  
HETATM   89  H24 UNL     1      -0.357  -1.397   0.650  1.00  0.00           H  
HETATM   90  H25 UNL     1      -5.672   2.449  -0.382  1.00  0.00           H  
HETATM   91  H26 UNL     1      -5.546   6.985  -0.636  1.00  0.00           H  
HETATM   92  H27 UNL     1      -7.553   8.487  -2.814  1.00  0.00           H  
HETATM   93  H28 UNL     1      -5.616   7.688  -3.945  1.00  0.00           H  
HETATM   94  H29 UNL     1      -4.670   7.654  -2.347  1.00  0.00           H  
HETATM   95  H30 UNL     1      -4.460   9.789  -2.488  1.00  0.00           H  
HETATM   96  H31 UNL     1      -5.709   9.002  -0.491  1.00  0.00           H  
HETATM   97  H32 UNL     1      -8.222  10.056  -1.209  1.00  0.00           H  
HETATM   98  H33 UNL     1      -7.570   8.797   1.111  1.00  0.00           H  
HETATM   99  H34 UNL     1      -9.444   7.581  -0.427  1.00  0.00           H  
HETATM  100  H35 UNL     1      -8.347   6.208   0.238  1.00  0.00           H  
HETATM  101  H36 UNL     1      -7.458   6.455   2.367  1.00  0.00           H  
HETATM  102  H37 UNL     1      -3.788   6.249  -0.595  1.00  0.00           H  
HETATM  103  H38 UNL     1      -1.433   6.322  -0.502  1.00  0.00           H  
HETATM  104  H39 UNL     1       1.700   2.168  -1.704  1.00  0.00           H  
HETATM  105  H40 UNL     1       0.764   1.498  -3.850  1.00  0.00           H  
HETATM  106  H41 UNL     1       2.973   1.182  -3.611  1.00  0.00           H  
HETATM  107  H42 UNL     1       2.240  -1.467  -3.132  1.00  0.00           H  
HETATM  108  H43 UNL     1       4.632   0.559  -2.238  1.00  0.00           H  
HETATM  109  H44 UNL     1       3.557  -1.934  -1.546  1.00  0.00           H  
HETATM  110  H45 UNL     1       4.644  -3.056   0.375  1.00  0.00           H  
HETATM  111  H46 UNL     1       6.049  -4.175  -0.985  1.00  0.00           H  
HETATM  112  H47 UNL     1       6.450  -4.528   1.062  1.00  0.00           H  
HETATM  113  H48 UNL     1       6.510  -2.302   2.860  1.00  0.00           H  
HETATM  114  H49 UNL     1       8.434  -3.814   0.291  1.00  0.00           H  
HETATM  115  H50 UNL     1       8.784  -4.250   2.396  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   64   69
CONECT    3    4
CONECT    4    5   60   70
CONECT    5    6
CONECT    6    7   71   72
CONECT    7    8   58   73
CONECT    8    9
CONECT    9   10   54   74
CONECT   10   11
CONECT   11   12   12   52
CONECT   12   13   32
CONECT   13   14   14   31
CONECT   14   15   75
CONECT   15   16   16   76
CONECT   16   17   18
CONECT   17   77
CONECT   18   19   31   31
CONECT   19   20
CONECT   20   21   29   78
CONECT   21   22
CONECT   22   23   25   79
CONECT   23   24   80   81
CONECT   24   82
CONECT   25   26   27   83
CONECT   26   84
CONECT   27   28   29   85
CONECT   28   86
CONECT   29   30   87
CONECT   30   88
CONECT   31   89
CONECT   32   33
CONECT   33   34   34   51
CONECT   34   35   90
CONECT   35   36   48   48
CONECT   36   37
CONECT   37   38   46   91
CONECT   38   39
CONECT   39   40   42   92
CONECT   40   41   93   94
CONECT   41   95
CONECT   42   43   44   96
CONECT   43   97
CONECT   44   45   46   98
CONECT   45   99
CONECT   46   47  100
CONECT   47  101
CONECT   48   49  102
CONECT   49   50   51   51
CONECT   50  103
CONECT   51   52
CONECT   52   53   53
CONECT   54   55   56  104
CONECT   55  105
CONECT   56   57   58  106
CONECT   57  107
CONECT   58   59  108
CONECT   59  109
CONECT   60   61   62  110
CONECT   61  111
CONECT   62   63   64  112
CONECT   63  113
CONECT   64   65  114
CONECT   65  115
END

HMDB0037958
     RDKit          3D
Quercetin 3-rutinoside 3',7-diglucoside
115121  0  0  0  0  0  0  0  0999 V2000
    9.4178   -1.0690    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534   -1.6818    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.8923    0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743   -1.2278    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -0.6301    1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    0.4055    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.3323   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -0.3909   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    0.1776   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    0.6595   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    1.1283   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.4601   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -0.9833   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.5772   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -2.9150   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -3.7164    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -5.0692    0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -3.1683    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -3.9083    0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -5.2447    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -5.5193    2.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -6.8679    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -7.4061    3.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -7.2980    3.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -7.7323    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -8.9774    1.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -7.1201    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -7.2515    1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -5.6876    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -5.5395   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.7758    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.1296   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    2.4223   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    3.0657   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    4.4360   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831    5.0346   -0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497    6.3721   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406    6.6973   -1.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628    8.0634   -2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561    8.1718   -2.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    9.4986   -3.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236    8.8427   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   10.1442   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6849    8.2663    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9702    8.4399   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4266    6.7932    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8298    6.5346    1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    5.1793   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    4.5524   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    5.3187   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    3.1829   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    2.5504   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    3.2753   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    1.1520   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    1.3332   -2.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    0.4994   -2.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -0.6064   -3.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.0279   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -1.3385   -2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.7071    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -3.1864   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645   -3.4451    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -3.2114    2.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281   -3.1003    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6827   -3.2703    2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2657   -1.7531    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661   -0.2245    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1897   -0.5595    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1841   -1.6600   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.7211   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090    1.2412    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.9923    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    1.4137   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -0.6113   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290   -0.9503   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126   -3.3388   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -5.4232    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -5.9362    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -6.8896    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -8.5017    4.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -6.9307    4.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -7.0729    4.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -7.9614    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -9.5997    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -7.7072   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -8.1827    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -5.0131    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -6.4506   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.3966    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717    2.4494   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463    6.9847   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533    8.4868   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165    7.6877   -3.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    7.6543   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    9.7892   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    9.0020   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2222   10.0560   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5699    8.7975    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4439    7.5805   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3465    6.2079    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4582    6.4554    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    6.2490   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    6.3222   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    2.1683   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    1.4981   -3.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    1.1821   -3.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.4666   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.5595   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.9341   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -3.0565    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   -4.1750   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505   -4.5284    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -2.3023    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342   -3.8135    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7843   -4.2496    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Quercetin 3-rutinoside-7,3'-diglucoside	HMDB

Chemical Formula

C₃₉H₅₀O₂₆

Average Molecular Weight

934.7987

Monoisotopic Molecular Weight

934.259031772

IUPAC Name

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

Traditional Name

CAS Registry Number

75213-00-2

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H50O26/c1-10-21(44)26(49)30(53)36(58-10)57-9-19-24(47)29(52)33(56)39(64-19)65-35-25(48)20-14(43)5-12(59-37-31(54)27(50)22(45)17(7-40)62-37)6-16(20)60-34(35)11-2-3-13(42)15(4-11)61-38-32(55)28(51)23(46)18(8-41)63-38/h2-6,10,17-19,21-24,26-33,36-47,49-56H,7-9H2,1H3

InChI Key

OMIUWTZERGHBER-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
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Disaccharide
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
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: HMDB0037958)
Cytoplasm (HMDB: HMDB0037958)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037958)

Source

Exogenous

Food

Food (HMDB: HMDB0037958)

Fruit

Drupe

Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037958)

Not Available

Nutrient (HMDB: HMDB0037958)

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	17.8 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-5.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	8.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	423.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	204.43 m³·mol⁻¹	ChemAxon
Polarizability	87.99 Å³	ChemAxon
Number of Rings	7	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]+	278.757	30932474
DeepCCS	[M-H]-	276.861	30932474
DeepCCS	[M-2H]-	310.825	30932474
DeepCCS	[M+Na]+	284.842	30932474
AllCCS	[M+H]+	272.5	32859911
AllCCS	[M+H-H2O]+	273.0	32859911
AllCCS	[M+NH4]+	272.0	32859911
AllCCS	[M+Na]+	271.9	32859911
AllCCS	[M-H]-	280.0	32859911
AllCCS	[M+Na-2H]-	285.0	32859911
AllCCS	[M+HCOO]-	290.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 10V, Positive-QTOF	splash10-0a4i-0100305905-cda45391e664b6327dee	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 20V, Positive-QTOF	splash10-0bt9-0200709500-64fc717a062047e76298	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 40V, Positive-QTOF	splash10-08fr-0400906201-6d6c36313c251490ced6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 10V, Negative-QTOF	splash10-01c0-2410016609-e1b0891b3597c7124514	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 20V, Negative-QTOF	splash10-0nba-3802308905-2291fe715edc80e8a16a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 40V, Negative-QTOF	splash10-08fr-3412928020-b85c4a059e80e7a775f9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 10V, Negative-QTOF	splash10-001i-0000000009-e92d5165a1135ed12235	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 20V, Negative-QTOF	splash10-0089-0000000509-2b867b92da2cbe5902ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 40V, Negative-QTOF	splash10-00di-0000000901-13b7e3a2962e7561551d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 10V, Positive-QTOF	splash10-00dr-0000000904-c84933ab7c3d57433bac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 20V, Positive-QTOF	splash10-00di-0000000901-b03606963095d6cce1e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 3',7-diglucoside 40V, Positive-QTOF	splash10-00di-0000000900-3118caf7b986d07e8e7f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB017131

KNApSAcK ID

C00005488

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

74978176

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-rutinoside 3',7-diglucoside (HMDB0037958)

MOL for HMDB0037958 (Quercetin 3-rutinoside 3',7-diglucoside)

3D MOL for HMDB0037958 (Quercetin 3-rutinoside 3',7-diglucoside)

3D SDF for HMDB0037958 (Quercetin 3-rutinoside 3',7-diglucoside)

3D-SDF for HMDB0037958 (Quercetin 3-rutinoside 3',7-diglucoside)

PDB for HMDB0037958 (Quercetin 3-rutinoside 3',7-diglucoside)

3D PDB for HMDB0037958 (Quercetin 3-rutinoside 3',7-diglucoside)

SMILES for HMDB0037958 (Quercetin 3-rutinoside 3',7-diglucoside)

INCHI for HMDB0037958 (Quercetin 3-rutinoside 3',7-diglucoside)

Structure for HMDB0037958 (Quercetin 3-rutinoside 3',7-diglucoside)

3D Structure for HMDB0037958 (Quercetin 3-rutinoside 3',7-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra