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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:12:14 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037938

Secondary Accession Numbers

HMDB37938

Metabolite Identification

Common Name

Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside]

Description

Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside].

Structure

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


  Mrv0541 05061310062D          

 66 72  0  0  0  0            999 V2000
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    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
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    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
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    6.4302   -1.2375    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -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
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    9.2881   -1.2375    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  8  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 30  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 16  1  0  0  0  0
 37 31  1  0  0  0  0
 37 36  2  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 39  1  0  0  0  0
 42 38  1  0  0  0  0
 43 12  1  0  0  0  0
 44 13  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 47 19  1  0  0  0  0
 48 20  1  0  0  0  0
 49 21  1  0  0  0  0
 50 26  2  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  2  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 14  1  0  0  0  0
 59 26  1  0  0  0  0
 60 22  1  0  0  0  0
 60 36  1  0  0  0  0
 61 23  1  0  0  0  0
 61 41  1  0  0  0  0
 62 24  1  0  0  0  0
 62 42  1  0  0  0  0
 63 25  1  0  0  0  0
 63 40  1  0  0  0  0
 64 37  1  0  0  0  0
 64 41  1  0  0  0  0
 65 38  1  0  0  0  0
 65 40  1  0  0  0  0
 66 39  1  0  0  0  0
 66 42  1  0  0  0  0
M  END

HMDB0037938
     RDKit          3D
Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside]
112118  0  0  0  0  0  0  0  0999 V2000
    5.4515   -4.0531    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473   -2.9753   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -2.1563   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4089   -1.0287   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613   -0.1973   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8195   -0.5007   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415    0.3021   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7807    1.4419   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    2.2492   -2.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    1.7582   -2.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260    0.9572   -2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -2.6942   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -3.6168   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -3.1803   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -1.9430   -0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -1.6610    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.5484    1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    0.4670    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    1.6528    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    1.2743   -0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.0101   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    1.2072   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    1.8911   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    1.1821    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5538    0.6582    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237    0.8075   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    1.6876   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0526    1.6992   -3.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0456    0.8473   -3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323    0.8847   -5.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5386   -0.0507   -2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5418   -0.9326   -3.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427   -0.0697   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3300   -0.0362    1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376   -0.2400    2.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9177   -0.9805    3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940   -1.1905    4.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890   -1.9350    5.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.6868    4.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.0659    4.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    0.5390    4.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543    0.2835    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.9973    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.5033    2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    0.7945   -2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.6684   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.0391   -4.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -0.0872   -4.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    1.9365   -3.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.5985   -3.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    2.8416   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    3.5361   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    2.1209    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    2.8004    2.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.6476    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    4.5852    1.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    1.7779    3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.3845    4.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.0140    3.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    1.9578    3.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -2.7607    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -2.6188    2.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -4.1408    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -4.9944    1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -4.1987   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -5.4572   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -2.4968   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.7010   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9919   -1.4032   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279    0.0272   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4285    2.0541   -3.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442    2.6689   -3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471    1.2039   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -3.7782    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -4.6287   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -3.2722   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.4600    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.1882    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    2.4686    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298    2.7600    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.2519   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830    2.3932   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126    2.4362   -4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2725    0.2396   -5.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9037   -1.5806   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4316   -0.7703   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8256   -1.3652    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4322   -2.9449    5.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310062D          

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M  END
> <DATABASE_ID>
HMDB0037938

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O24/c43-12-23-29(52)34(57)39(41(61-23)64-37-31(54)27-21(49)10-18(46)11-22(27)60-36(37)16-4-7-19(47)20(48)9-16)66-42-38(33(56)28(51)24(13-44)62-42)65-40-35(58)32(55)30(53)25(63-40)14-59-26(50)8-3-15-1-5-17(45)6-2-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-3+

> <INCHI_KEY>
FMSINIOOEFEVRZ-FPYGCLRLSA-N

> <FORMULA>
C42H46O24

> <MOLECULAR_WEIGHT>
934.8002

> <EXACT_MASS>
934.2379024

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
89.37245682658875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-0.9561811909999998

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.405166645534408

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433489768551378

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855133223890784

> <JCHEM_POLAR_SURFACE_AREA>
391.20000000000016

> <JCHEM_REFRACTIVITY>
215.6507000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037938
     RDKit          3D
Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside]
112118  0  0  0  0  0  0  0  0999 V2000
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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      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  -3.080   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      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.338  -2.310   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       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   15                                                       
CONECT    3    8   15                                                       
CONECT    4    7   16                                                       
CONECT    5    1   17                                                       
CONECT    6    2   17                                                       
CONECT    7    4   19                                                       
CONECT    8    3   26                                                       
CONECT    9   16   20                                                       
CONECT   10   18   21                                                       
CONECT   11   18   22                                                       
CONECT   12   23   43                                                       
CONECT   13   24   44                                                       
CONECT   14   25   59                                                       
CONECT   15    1    2    3                                                  
CONECT   16    4    9   36                                                  
CONECT   17    5    6   45                                                  
CONECT   18   10   11   46                                                  
CONECT   19    7   20   47                                                  
CONECT   20    9   19   48                                                  
CONECT   21   10   27   49                                                  
CONECT   22   11   27   60                                                  
CONECT   23   12   29   61                                                  
CONECT   24   13   28   62                                                  
CONECT   25   14   30   63                                                  
CONECT   26    8   50   59                                                  
CONECT   27   21   22   31                                                  
CONECT   28   24   33   51                                                  
CONECT   29   23   34   52                                                  
CONECT   30   25   32   53                                                  
CONECT   31   27   37   54                                                  
CONECT   32   30   35   55                                                  
CONECT   33   28   38   56                                                  
CONECT   34   29   39   57                                                  
CONECT   35   32   40   58                                                  
CONECT   36   16   37   60                                                  
CONECT   37   31   36   64                                                  
CONECT   38   33   42   65                                                  
CONECT   39   34   41   66                                                  
CONECT   40   35   63   65                                                  
CONECT   41   39   61   64                                                  
CONECT   42   38   62   66                                                  
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   26                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   14   26                                                       
CONECT   60   22   36                                                       
CONECT   61   23   41                                                       
CONECT   62   24   42                                                       
CONECT   63   25   40                                                       
CONECT   64   37   41                                                       
CONECT   65   38   40                                                       
CONECT   66   39   42                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

COMPND    HMDB0037938
HETATM    1  O1  UNL     1       5.452  -4.053   0.327  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.247  -2.975  -0.335  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.399  -2.156  -0.631  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.409  -1.029  -1.295  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.561  -0.197  -1.592  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.820  -0.501  -1.144  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.942   0.302  -1.413  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.781   1.442  -2.155  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.897   2.249  -2.425  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.521   1.758  -2.612  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.426   0.957  -2.339  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.945  -2.694  -0.696  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.964  -3.617  -0.280  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.543  -3.180  -0.654  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.355  -1.943  -0.164  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.616  -1.661   0.917  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.229  -0.548   1.518  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.412   0.467   1.896  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.528   1.653   0.889  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.025   1.274  -0.291  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.152   2.010  -0.600  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.399   1.207  -0.759  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.510   1.891  -0.197  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.389   1.182   0.605  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.554   0.658   0.153  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.024   0.808  -1.223  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.543   1.688  -2.147  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.053   1.699  -3.445  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.046   0.847  -3.858  1.00  0.00           C  
HETATM   30  O8  UNL     1      -7.532   0.885  -5.163  1.00  0.00           O  
HETATM   31  C23 UNL     1      -7.539  -0.051  -2.913  1.00  0.00           C  
HETATM   32  O9  UNL     1      -8.542  -0.933  -3.279  1.00  0.00           O  
HETATM   33  C24 UNL     1      -7.043  -0.070  -1.635  1.00  0.00           C  
HETATM   34  O10 UNL     1      -6.330  -0.036   1.003  1.00  0.00           O  
HETATM   35  C25 UNL     1      -6.038  -0.240   2.254  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.918  -0.981   3.054  1.00  0.00           C  
HETATM   37  C27 UNL     1      -6.594  -1.191   4.377  1.00  0.00           C  
HETATM   38  O11 UNL     1      -7.489  -1.935   5.167  1.00  0.00           O  
HETATM   39  C28 UNL     1      -5.444  -0.687   4.890  1.00  0.00           C  
HETATM   40  C29 UNL     1      -4.544   0.066   4.089  1.00  0.00           C  
HETATM   41  O12 UNL     1      -3.417   0.539   4.665  1.00  0.00           O  
HETATM   42  C30 UNL     1      -4.854   0.283   2.766  1.00  0.00           C  
HETATM   43  C31 UNL     1      -4.019   0.997   1.955  1.00  0.00           C  
HETATM   44  O13 UNL     1      -2.940   1.503   2.329  1.00  0.00           O  
HETATM   45  O14 UNL     1      -2.598   0.795  -2.073  1.00  0.00           O  
HETATM   46  C32 UNL     1      -1.440   0.668  -2.796  1.00  0.00           C  
HETATM   47  C33 UNL     1      -1.698   0.039  -4.164  1.00  0.00           C  
HETATM   48  O15 UNL     1      -0.499  -0.087  -4.876  1.00  0.00           O  
HETATM   49  C34 UNL     1      -0.681   1.936  -3.004  1.00  0.00           C  
HETATM   50  O16 UNL     1       0.672   1.598  -3.127  1.00  0.00           O  
HETATM   51  C35 UNL     1      -0.848   2.842  -1.831  1.00  0.00           C  
HETATM   52  O17 UNL     1       0.361   3.536  -1.583  1.00  0.00           O  
HETATM   53  O18 UNL     1       1.816   2.121   0.884  1.00  0.00           O  
HETATM   54  C36 UNL     1       1.986   2.800   2.113  1.00  0.00           C  
HETATM   55  C37 UNL     1       3.215   3.648   2.034  1.00  0.00           C  
HETATM   56  O19 UNL     1       3.132   4.585   1.029  1.00  0.00           O  
HETATM   57  C38 UNL     1       2.060   1.778   3.203  1.00  0.00           C  
HETATM   58  O20 UNL     1       2.242   2.385   4.452  1.00  0.00           O  
HETATM   59  C39 UNL     1       0.730   1.014   3.270  1.00  0.00           C  
HETATM   60  O21 UNL     1      -0.202   1.958   3.675  1.00  0.00           O  
HETATM   61  C40 UNL     1       0.626  -2.761   1.960  1.00  0.00           C  
HETATM   62  O22 UNL     1       1.739  -2.619   2.782  1.00  0.00           O  
HETATM   63  C41 UNL     1       0.520  -4.141   1.420  1.00  0.00           C  
HETATM   64  O23 UNL     1       1.458  -4.994   1.997  1.00  0.00           O  
HETATM   65  C42 UNL     1       0.566  -4.199  -0.073  1.00  0.00           C  
HETATM   66  O24 UNL     1       1.046  -5.457  -0.429  1.00  0.00           O  
HETATM   67  H1  UNL     1       7.373  -2.497  -0.272  1.00  0.00           H  
HETATM   68  H2  UNL     1       5.417  -0.701  -1.652  1.00  0.00           H  
HETATM   69  H3  UNL     1       8.992  -1.403  -0.542  1.00  0.00           H  
HETATM   70  H4  UNL     1      10.928   0.027  -1.037  1.00  0.00           H  
HETATM   71  H5  UNL     1      11.428   2.054  -3.269  1.00  0.00           H  
HETATM   72  H6  UNL     1       8.444   2.669  -3.198  1.00  0.00           H  
HETATM   73  H7  UNL     1       6.447   1.204  -2.695  1.00  0.00           H  
HETATM   74  H8  UNL     1       3.026  -3.778   0.800  1.00  0.00           H  
HETATM   75  H9  UNL     1       3.161  -4.629  -0.737  1.00  0.00           H  
HETATM   76  H10 UNL     1       1.470  -3.272  -1.757  1.00  0.00           H  
HETATM   77  H11 UNL     1      -0.476  -1.460   0.761  1.00  0.00           H  
HETATM   78  H12 UNL     1      -0.628   0.188   1.814  1.00  0.00           H  
HETATM   79  H13 UNL     1      -0.099   2.469   1.340  1.00  0.00           H  
HETATM   80  H14 UNL     1      -1.330   2.760   0.222  1.00  0.00           H  
HETATM   81  H15 UNL     1      -2.291   0.252  -0.183  1.00  0.00           H  
HETATM   82  H16 UNL     1      -4.783   2.393  -1.867  1.00  0.00           H  
HETATM   83  H17 UNL     1      -5.613   2.436  -4.130  1.00  0.00           H  
HETATM   84  H18 UNL     1      -8.272   0.240  -5.442  1.00  0.00           H  
HETATM   85  H19 UNL     1      -8.904  -1.581  -2.603  1.00  0.00           H  
HETATM   86  H20 UNL     1      -7.432  -0.770  -0.912  1.00  0.00           H  
HETATM   87  H21 UNL     1      -7.826  -1.365   2.607  1.00  0.00           H  
HETATM   88  H22 UNL     1      -7.432  -2.945   5.259  1.00  0.00           H  
HETATM   89  H23 UNL     1      -5.162  -0.838   5.933  1.00  0.00           H  
HETATM   90  H24 UNL     1      -2.692   1.058   4.322  1.00  0.00           H  
HETATM   91  H25 UNL     1      -0.779  -0.059  -2.269  1.00  0.00           H  
HETATM   92  H26 UNL     1      -2.086  -0.991  -4.007  1.00  0.00           H  
HETATM   93  H27 UNL     1      -2.399   0.651  -4.750  1.00  0.00           H  
HETATM   94  H28 UNL     1      -0.119  -0.997  -4.822  1.00  0.00           H  
HETATM   95  H29 UNL     1      -0.966   2.457  -3.949  1.00  0.00           H  
HETATM   96  H30 UNL     1       1.032   1.875  -3.989  1.00  0.00           H  
HETATM   97  H31 UNL     1      -1.638   3.607  -2.030  1.00  0.00           H  
HETATM   98  H32 UNL     1       1.115   2.878  -1.678  1.00  0.00           H  
HETATM   99  H33 UNL     1       1.107   3.464   2.289  1.00  0.00           H  
HETATM  100  H34 UNL     1       3.390   4.172   2.991  1.00  0.00           H  
HETATM  101  H35 UNL     1       4.112   2.994   1.833  1.00  0.00           H  
HETATM  102  H36 UNL     1       2.208   4.771   0.758  1.00  0.00           H  
HETATM  103  H37 UNL     1       2.904   1.115   3.024  1.00  0.00           H  
HETATM  104  H38 UNL     1       1.635   3.172   4.476  1.00  0.00           H  
HETATM  105  H39 UNL     1       0.781   0.226   4.027  1.00  0.00           H  
HETATM  106  H40 UNL     1      -0.232   2.096   4.654  1.00  0.00           H  
HETATM  107  H41 UNL     1      -0.264  -2.587   2.659  1.00  0.00           H  
HETATM  108  H42 UNL     1       2.395  -2.042   2.283  1.00  0.00           H  
HETATM  109  H43 UNL     1      -0.492  -4.596   1.697  1.00  0.00           H  
HETATM  110  H44 UNL     1       1.431  -5.849   1.473  1.00  0.00           H  
HETATM  111  H45 UNL     1      -0.435  -4.094  -0.492  1.00  0.00           H  
HETATM  112  H46 UNL     1       1.239  -5.510  -1.408  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   67
CONECT    4    5   68
CONECT    5    6    6   11
CONECT    6    7   69
CONECT    7    8    8   70
CONECT    8    9   10
CONECT    9   71
CONECT   10   11   11   72
CONECT   11   73
CONECT   12   13
CONECT   13   14   74   75
CONECT   14   15   65   76
CONECT   15   16
CONECT   16   17   61   77
CONECT   17   18
CONECT   18   19   59   78
CONECT   19   20   53   79
CONECT   20   21
CONECT   21   22   51   80
CONECT   22   23   45   81
CONECT   23   24
CONECT   24   25   25   43
CONECT   25   26   34
CONECT   26   27   27   33
CONECT   27   28   82
CONECT   28   29   29   83
CONECT   29   30   31
CONECT   30   84
CONECT   31   32   33   33
CONECT   32   85
CONECT   33   86
CONECT   34   35
CONECT   35   36   36   42
CONECT   36   37   87
CONECT   37   38   39   39
CONECT   38   88
CONECT   39   40   89
CONECT   40   41   42   42
CONECT   41   90
CONECT   42   43
CONECT   43   44   44
CONECT   45   46
CONECT   46   47   49   91
CONECT   47   48   92   93
CONECT   48   94
CONECT   49   50   51   95
CONECT   50   96
CONECT   51   52   97
CONECT   52   98
CONECT   53   54
CONECT   54   55   57   99
CONECT   55   56  100  101
CONECT   56  102
CONECT   57   58   59  103
CONECT   58  104
CONECT   59   60  105
CONECT   60  106
CONECT   61   62   63  107
CONECT   62  108
CONECT   63   64   65  109
CONECT   64  110
CONECT   65   66  111
CONECT   66  112
END

HMDB0037938
     RDKit          3D
Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside]
112118  0  0  0  0  0  0  0  0999 V2000
    5.4515   -4.0531    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473   -2.9753   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -2.1563   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4089   -1.0287   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613   -0.1973   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8195   -0.5007   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415    0.3021   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7807    1.4419   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    2.2492   -2.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    1.7582   -2.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260    0.9572   -2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -2.6942   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -3.6168   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -3.1803   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -1.9430   -0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -1.6610    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.5484    1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    0.4670    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    1.6528    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    1.2743   -0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.0101   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    1.2072   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    1.8911   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    1.1821    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5538    0.6582    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237    0.8075   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    1.6876   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0526    1.6992   -3.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0456    0.8473   -3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323    0.8847   -5.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5386   -0.0507   -2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5418   -0.9326   -3.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427   -0.0697   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3300   -0.0362    1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376   -0.2400    2.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9177   -0.9805    3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940   -1.1905    4.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890   -1.9350    5.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.6868    4.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.0659    4.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    0.5390    4.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543    0.2835    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.9973    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.5033    2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    0.7945   -2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.6684   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.0391   -4.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -0.0872   -4.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    1.9365   -3.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.5985   -3.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    2.8416   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    3.5361   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    2.1209    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    2.8004    2.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.6476    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    4.5852    1.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    1.7779    3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.3845    4.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.0140    3.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    1.9578    3.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -2.7607    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -2.6188    2.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -4.1408    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -4.9944    1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -4.1987   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -5.4572   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -2.4968   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.7010   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9919   -1.4032   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279    0.0272   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4285    2.0541   -3.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442    2.6689   -3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471    1.2039   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -3.7782    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -4.6287   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -3.2722   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.4600    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.1882    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    2.4686    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298    2.7600    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.2519   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830    2.3932   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126    2.4362   -4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2725    0.2396   -5.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9037   -1.5806   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4316   -0.7703   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8256   -1.3652    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4322   -2.9449    5.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.8379    5.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    1.0577    4.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -0.0591   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -0.9914   -4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    0.6512   -4.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -0.9974   -4.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    2.4566   -3.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    1.8751   -3.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    3.6073   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    2.8782   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    3.4642    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    4.1724    2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    2.9941    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    4.7712    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.1148    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    3.1725    4.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    0.2261    4.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    2.0961    4.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -2.5873    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -2.0419    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -4.5958    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -5.8492    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -4.0944   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -5.5103   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₂H₄₆O₂₄

Average Molecular Weight

934.8002

Monoisotopic Molecular Weight

934.2379024

IUPAC Name

[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C42H46O24/c43-12-23-29(52)34(57)39(41(61-23)64-37-31(54)27-21(49)10-18(46)11-22(27)60-36(37)16-4-7-19(47)20(48)9-16)66-42-38(33(56)28(51)24(13-44)62-42)65-40-35(58)32(55)30(53)25(63-40)14-59-26(50)8-3-15-1-5-17(45)6-2-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-3+

InChI Key

FMSINIOOEFEVRZ-FPYGCLRLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
Flavone
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Coumaric acid ester
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Primary 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: HMDB0037938)
Cytoplasm (HMDB: HMDB0037938)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037938)

Source

Exogenous

Food

Food (HMDB: HMDB0037938)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0037938)
Fabaceae (HMDB: HMDB0037938)

Not Available

Nutrient (HMDB: HMDB0037938)

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	3.05 g/L	ALOGPS
logP	0.84	ALOGPS
logP	-0.96	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	391.2 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	215.65 m³·mol⁻¹	ChemAxon
Polarizability	89.37 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]+	284.429	30932474
DeepCCS	[M-H]-	282.534	30932474
DeepCCS	[M-2H]-	316.45	30932474
DeepCCS	[M+Na]+	290.471	30932474
AllCCS	[M+H]+	274.0	32859911
AllCCS	[M+H-H2O]+	274.5	32859911
AllCCS	[M+NH4]+	273.5	32859911
AllCCS	[M+Na]+	273.4	32859911
AllCCS	[M-H]-	269.1	32859911
AllCCS	[M+Na-2H]-	274.2	32859911
AllCCS	[M+HCOO]-	279.8	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-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0uxs-0429805104-70fd305984762ed57e98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-0udi-0329502000-28ec270622c3367dde3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-0udi-0938301001-9d3164c714b539c5502c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-0ika-0916412014-2fc5f17437985a56a135	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-0ika-0916301002-3ee747a032a4cfb589ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-0h00-0926100000-85c431e3795026064e41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0udi-0009000002-21f28818ad156d2c1685	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-0ue0-0009000009-2b0bb958248f02db9a86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-001i-0000000009-a11b371c5ad8e39c9e75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-0f89-0005000009-3aeec87458860975f2b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-0udi-0019000001-7c03cbae06b2f38a54d1	2021-09-22	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

FDB017105

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752257

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-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] (HMDB0037938)

MOL for HMDB0037938 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

3D MOL for HMDB0037938 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

3D SDF for HMDB0037938 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

3D-SDF for HMDB0037938 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

PDB for HMDB0037938 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

3D PDB for HMDB0037938 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

SMILES for HMDB0037938 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

INCHI for HMDB0037938 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

Structure for HMDB0037938 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

3D Structure for HMDB0037938 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra