NP-MRD: Showing NP-Card for (3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid (NP0326572)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 08:15:00 UTC

Updated at

2022-09-12 08:15:00 UTC

NP-MRD ID

NP0326572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

Description

(3R,4R,5S,6S)-6-{[(2R,3S,4R,5R)-6-carboxy-2-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. (3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid is found in Artemisia judaica. Based on a literature review very few articles have been published on (3R,4R,5S,6S)-6-{[(2R,3S,4R,5R)-6-carboxy-2-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210152D          

 49 53  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  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 C   0  0  2  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
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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   -1.6500    0.0000 O   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
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  6  0  0  0
 10 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  8 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  6 44  2  0  0  0  0
 44 45  1  0  0  0  0
  5 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   10.3831   -0.5113    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1293    0.2952   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    0.6672   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    0.2463   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    0.5933   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    0.1955    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    0.6017   -0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    0.3118    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    0.7707    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    0.4908    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    0.9923    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    1.0160    0.5613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3099    2.3148    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    2.8596   -0.8011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1131    4.1562   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    4.6190    0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789    4.7944   -2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    1.9748   -1.9318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1549    1.8501   -1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    0.5851   -1.8006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7837    0.5975   -1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    0.0815   -0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9166    0.1001   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -1.1393    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9385   -1.0266    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066   -0.9729    1.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9631    0.1666    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066    1.0433    0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3290    0.2854    0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602   -2.2984    0.9319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1745   -3.3075    1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5740   -2.4420   -0.5372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7006   -1.9626   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -1.6604   -0.9922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6446   -2.5210   -1.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.2838    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -0.6374    2.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.9059    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.7572    2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -1.5435    3.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -0.4634    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.9196    2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -1.6275    3.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -0.5774    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -1.0548    1.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    1.3869   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    1.8106   -2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5632    1.4466   -2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559    1.8909   -3.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621   -1.4341    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0368    0.0759    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485   -0.7980    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -0.3603    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.3816   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    0.6327    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    3.1952   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    5.0610   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    2.4200   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    1.3820   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -0.0902   -2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.7225   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -0.9365   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -1.8208    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905   -0.9670    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7082    1.0572    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350   -2.3556    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122   -3.3393    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975   -3.5262   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   -2.3543   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -0.8256   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -3.2917   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -2.3824    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -2.6047    3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -1.7184    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -1.7938    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -1.6162    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475    1.6809   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.4266   -3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5201    1.6481   -3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
  5  6  1  0
  6 44  2  0
 44 45  1  0
 44 42  1  0
 42 43  2  0
 42 41  1  0
 41 39  2  0
 39 40  1  0
 39 36  1  0
 36 37  1  0
 37 38  1  0
 36 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 26 27  1  0
 27 29  1  0
 27 28  2  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 48  3  1  0
  7  6  1  0
  8 41  1  0
 22 12  1  0
 34 24  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
 46 77  1  0
 47 78  1  0
 49 79  1  0
 45 76  1  0
 40 75  1  0
 38 72  1  0
 38 73  1  0
 38 74  1  0
 12 55  1  1
 14 56  1  6
 18 58  1  6
 19 59  1  0
 20 60  1  6
 21 61  1  0
 22 62  1  6
 24 63  1  1
 26 64  1  1
 30 66  1  6
 31 67  1  0
 32 68  1  1
 33 69  1  0
 34 70  1  6
 35 71  1  0
 29 65  1  0
 17 57  1  0
  9 54  1  0
M  END


  Mrv1652309122210152D          

 49 53  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  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 C   0  0  2  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
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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   -1.6500    0.0000 O   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
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  6  0  0  0
 10 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  8 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  6 44  2  0  0  0  0
 44 45  1  0  0  0  0
  5 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O)C(OC)=C(O[C@H]3OC([C@H](O)[C@@H](O)[C@@H]3O[C@H]3OC([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O20/c1-43-9-5-7(3-4-8(9)30)21-16(34)13(31)12-10(45-21)6-11(22(44-2)14(12)32)46-29-25(19(37)18(36)24(48-29)27(41)42)49-28-20(38)15(33)17(35)23(47-28)26(39)40/h3-6,15,17-20,23-25,28-30,32-38H,1-2H3,(H,39,40)(H,41,42)/t15-,17-,18-,19-,20+,23?,24?,25+,28-,29+/m1/s1

> <INCHI_KEY>
NUEUOGPUKHDQRE-HTPWTRJMSA-N

> <FORMULA>
C29H30O20

> <MOLECULAR_WEIGHT>
698.539

> <EXACT_MASS>
698.133043366

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.9122547148813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.2538324086666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1589346686348465

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5435000826199565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9485410726340833

> <JCHEM_POLAR_SURFACE_AREA>
318.12

> <JCHEM_REFRACTIVITY>
152.1002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   24   35                                                  
CONECT   35   34                                                            
CONECT   36   10   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    8   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    6   45                                                  
CONECT   45   44                                                            
CONECT   46    5   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₂₉H₃₀O₂₀

Average Mass

698.5390 Da

Monoisotopic Mass

698.13304 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O)C(OC)=C(O[C@H]3OC([C@H](O)[C@@H](O)[C@@H]3O[C@H]3OC([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)C(O)=O)C=C2O1

InChI Identifier

InChI=1S/C29H30O20/c1-43-9-5-7(3-4-8(9)30)21-16(34)13(31)12-10(45-21)6-11(22(44-2)14(12)32)46-29-25(19(37)18(36)24(48-29)27(41)42)49-28-20(38)15(33)17(35)23(47-28)26(39)40/h3-6,15,17-20,23-25,28-30,32-38H,1-2H3,(H,39,40)(H,41,42)/t15-,17-,18-,19-,20+,23?,24?,25+,28-,29+/m1/s1

InChI Key

NUEUOGPUKHDQRE-HTPWTRJMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artemisia judaica	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	318.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	152.1 m³·mol⁻¹	ChemAxon
Polarizability	64.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

162817334

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid (NP0326572)

MOL for NP0326572 ((3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid)

3D MOL for NP0326572 ((3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid)

3D SDF for NP0326572 ((3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0326572 ((3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid)

PDB for NP0326572 ((3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid)

3D PDB for NP0326572 ((3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid)

SMILES for NP0326572 ((3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid)

INCHI for NP0326572 ((3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid)

Structure for NP0326572 ((3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid)

3D Structure for NP0326572 ((3r,4r,5s,6r)-5-{[(2s,3s,4r,5r)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid)