NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0142439)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-01 20:59:11 UTC

Updated at

2022-09-01 20:59:12 UTC

NP-MRD ID

NP0142439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

Apigenin 7-glucuronide-4'-(6''-malonylglucoside) 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. Thus, apigenin 7-glucuronide-4'-(6''-malonylglucoside) is considered to be a flavonoid. (2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is found in Centaurea cyanus. Based on a literature review very few articles have been published on Apigenin 7-glucuronide-4'-(6''-malonylglucoside).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012222592D          

 49 53  0  0  1  0            999 V2000
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 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
    2.8579    0.8250    0.0000 O   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
    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
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  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
    6.4302   -1.2375    0.0000 C   0  0  2  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
    5.7158   -1.6500    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  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
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  1  0  0  0
 25 39  1  0  0  0  0
 39 40  2  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  2  0  0  0  0
 13 43  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
  -12.1526    2.0181   -0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0317    0.8479   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9128   -0.1153   -0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9363    0.5912   -2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7054    0.1236   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7351   -0.0450   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5292   -0.1264   -2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232   -0.5562   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118    0.4218   -0.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6213    0.0461    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138    0.9338    0.9173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8061    1.2676    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    0.6111    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -0.5101    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -1.1282    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.6594    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -1.3488    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -2.5395    1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -3.1722    2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -4.2570    2.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -2.5897    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -3.1553    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -4.3284    2.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -2.4667    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659   -1.2827    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7872   -0.5849   -0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173   -0.9919   -0.5064 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9911   -0.3680    0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5147    0.7887   -0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5554    1.9190   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897    3.0186   -0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    1.9015    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2854    0.6699   -1.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6750    0.6403   -1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8549   -0.5016   -2.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9611   -0.2000   -3.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628   -0.9438   -1.9750 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2112   -2.1696   -2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -0.7729    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -1.3973    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -0.8339    0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    0.4906    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    1.0823    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306    2.2023    1.1467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7106    2.0122    2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299    2.7587    0.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0308    3.9295   -0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515    1.7874   -1.1424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6989    2.0968   -2.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2357   -0.1742    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7041    1.4665   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2281   -0.2765   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694   -0.4997   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3058   -1.5976   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5538    0.5599    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595    0.3223    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -0.9523    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -2.0105    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -3.0140    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -4.9247    2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -2.9335    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1614   -2.1074   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2646    1.2043    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763    1.8573    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1476    1.5966   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420    1.4790   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5561   -1.3417   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903   -0.5809   -4.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   -0.1916   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4508   -2.9160   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    0.1611   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.8384   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    1.9673   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    2.9870    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947    1.7735    3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7039    2.9680    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    4.6119    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    1.9157   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3328    2.6978   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 46  1  0
 46 48  1  0
 48 49  1  0
 48  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 42  1  0
 42 43  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 29 30  1  0
 30 32  1  0
 30 31  2  0
 25 39  1  0
 39 40  2  0
 40 41  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 43 13  1  0
 41 17  1  0
 40 21  1  0
 37 27  1  0
 47 77  1  0
 46 76  1  1
 48 78  1  6
 49 79  1  0
  9 55  1  1
  8 53  1  0
  8 54  1  0
  4 51  1  0
  4 52  1  0
  3 50  1  0
 11 56  1  1
 14 57  1  0
 15 58  1  0
 42 72  1  0
 43 73  1  0
 18 59  1  0
 23 60  1  0
 24 61  1  0
 27 62  1  1
 29 63  1  1
 33 65  1  6
 34 66  1  0
 35 67  1  6
 36 68  1  0
 37 69  1  6
 38 70  1  0
 32 64  1  0
 39 71  1  0
 44 74  1  1
 45 75  1  0
M  END


  Mrv1652309012222592D          

 49 53  0  0  1  0            999 V2000
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 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
    2.8579    0.8250    0.0000 O   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
    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
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  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
    6.4302   -1.2375    0.0000 C   0  0  2  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
    5.7158   -1.6500    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  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
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  1  0  0  0
 25 39  1  0  0  0  0
 39 40  2  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  2  0  0  0  0
 13 43  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0142439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3O2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)/t17-,21-,22+,23+,24+,25-,26-,27+,29-,30-/m1/s1

> <INCHI_KEY>
KWPZKEPPMDOLFK-QWPFMXMHSA-N

> <FORMULA>
C30H30O19

> <MOLECULAR_WEIGHT>
694.551

> <EXACT_MASS>
694.138128746

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.32909594920409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[2-(4-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-1.1758186586666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.486595811261137

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.653616483762278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

> <JCHEM_POLAR_SURFACE_AREA>
305.72999999999996

> <JCHEM_REFRACTIVITY>
152.5657

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[2-(4-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   40                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   27   38                                                  
CONECT   38   37                                                            
CONECT   39   25   40                                                       
CONECT   40   39   21   41                                                  
CONECT   41   40   17                                                       
CONECT   42   16   43                                                       
CONECT   43   42   13                                                       
CONECT   44   11   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    9   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀O₁₉

Average Mass

694.5510 Da

Monoisotopic Mass

694.13813 Da

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[2-(4-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[2-(4-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3O2)[C@@H]1O

InChI Identifier

InChI=1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)/t17-,21-,22+,23+,24+,25-,26-,27+,29-,30-/m1/s1

InChI Key

KWPZKEPPMDOLFK-QWPFMXMHSA-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
Centaurea cyanus	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
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Monosaccharide
1,3-dicarbonyl compound
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
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	-0.26	ALOGPS
logP	-1.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	305.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	152.57 m³·mol⁻¹	ChemAxon
Polarizability	64.33 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

C00004196

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

100921414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0142439)

MOL for NP0142439 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0142439 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0142439 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0142439 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0142439 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0142439 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0142439 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0142439 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0142439 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0142439 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)