NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0271809)

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Record Information

Version

2.0

Created at

2022-09-08 18:13:24 UTC

Updated at

2022-09-08 18:13:25 UTC

NP-MRD ID

NP0271809

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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

1-O-[4-[4-Oxo-5-hydroxy-7-(beta-D-glucopyranuronosyloxy)-4H-1-benzopyran-2-yl]phenyl]-beta-D-glucopyranose 6-(4-oxo-4-hydroxybutyrate) 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. (2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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 1-O-[4-[4-Oxo-5-hydroxy-7-(beta-D-glucopyranuronosyloxy)-4H-1-benzopyran-2-yl]phenyl]-beta-D-glucopyranose 6-(4-oxo-4-hydroxybutyrate).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220132D          

 50 54  0  0  1  0            999 V2000
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
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 28 29  1  0  0  0  0
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 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 36 37  1  6  0  0  0
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 28 38  1  0  0  0  0
 38 39  1  1  0  0  0
 26 40  1  0  0  0  0
 40 41  2  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 18 42  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  2  0  0  0  0
 14 44  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    8.4631    5.2224    3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981    4.3183    2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    3.5133    2.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559    4.2026    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676    3.0998    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573    1.7743    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773    1.5955    2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3390   -1.2420   -3.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4760   -0.6910   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0609    0.2629    0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5219    4.0245    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1306   -1.2883   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841   -3.3059    0.2914 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7879   -3.7161    1.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6060   -2.8200    2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307    3.0016    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3308   -1.4979    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4001   -1.2988    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -3.9400   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0235   -4.5286    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 47  1  0
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 46 78  1  0
M  END


  Mrv1652309082220132D          

 50 54  0  0  1  0            999 V2000
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  1  0  0  0
 26 40  1  0  0  0  0
 40 41  2  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 18 42  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  2  0  0  0  0
 14 44  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0271809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CCC(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/C31H32O19/c32-14-7-13(47-31-27(42)24(39)25(40)28(50-31)29(43)44)8-17-21(14)15(33)9-16(48-17)11-1-3-12(4-2-11)46-30-26(41)23(38)22(37)18(49-30)10-45-20(36)6-5-19(34)35/h1-4,7-9,18,22-28,30-32,37-42H,5-6,10H2,(H,34,35)(H,43,44)/t18-,22-,23+,24+,25+,26-,27-,28+,30-,31-/m1/s1

> <INCHI_KEY>
KJWXNEVIHJTDHZ-WCIWHJIHSA-N

> <FORMULA>
C31H32O19

> <MOLECULAR_WEIGHT>
708.578

> <EXACT_MASS>
708.15377881

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
66.89108254913498

> <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-{[(3-carboxypropanoyl)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

> <JCHEM_LOGP>
-1.243184357666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7113375847450394

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6902534334927077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

> <JCHEM_POLAR_SURFACE_AREA>
305.72999999999996

> <JCHEM_REFRACTIVITY>
157.11489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[2-(4-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)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                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.673  -3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.006  -6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      30.675  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.677  -8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      40.010  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      38.677 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.010 -10.780   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      41.344 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      40.010 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.677 -13.090   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      38.677 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      40.010 -15.400   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      41.344 -14.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      42.678 -15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.011 -14.630   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      44.011 -13.090   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      45.345 -15.400   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      42.678 -16.940   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      44.011 -17.710   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      41.344 -17.710   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      41.344 -19.250   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      40.010 -16.940   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      38.677 -17.710   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      37.343 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.343 -10.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      36.009 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      33.342  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      30.675  -8.470   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      28.007  -8.470   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      28.007 -10.010   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      25.340  -8.470   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   41                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   28   39                                                  
CONECT   39   38                                                            
CONECT   40   26   41                                                       
CONECT   41   40   22   42                                                  
CONECT   42   41   18                                                       
CONECT   43   17   44                                                       
CONECT   44   43   14                                                       
CONECT   45   12   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   10   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
1-O-[4-[4-oxo-5-Hydroxy-7-(b-D-glucopyranuronosyloxy)-4H-1-benzopyran-2-yl]phenyl]-b-D-glucopyranose 6-(4-oxo-4-hydroxybutyrate)	Generator
1-O-[4-[4-oxo-5-Hydroxy-7-(b-D-glucopyranuronosyloxy)-4H-1-benzopyran-2-yl]phenyl]-b-D-glucopyranose 6-(4-oxo-4-hydroxybutyric acid)	Generator
1-O-[4-[4-oxo-5-Hydroxy-7-(beta-D-glucopyranuronosyloxy)-4H-1-benzopyran-2-yl]phenyl]-beta-D-glucopyranose 6-(4-oxo-4-hydroxybutyric acid)	Generator
1-O-[4-[4-oxo-5-Hydroxy-7-(β-D-glucopyranuronosyloxy)-4H-1-benzopyran-2-yl]phenyl]-β-D-glucopyranose 6-(4-oxo-4-hydroxybutyrate)	Generator
1-O-[4-[4-oxo-5-Hydroxy-7-(β-D-glucopyranuronosyloxy)-4H-1-benzopyran-2-yl]phenyl]-β-D-glucopyranose 6-(4-oxo-4-hydroxybutyric acid)	Generator

Chemical Formula

C₃₁H₃₂O₁₉

Average Mass

708.5780 Da

Monoisotopic Mass

708.15378 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](COC(=O)CCC(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/C31H32O19/c32-14-7-13(47-31-27(42)24(39)25(40)28(50-31)29(43)44)8-17-21(14)15(33)9-16(48-17)11-1-3-12(4-2-11)46-30-26(41)23(38)22(37)18(49-30)10-45-20(36)6-5-19(34)35/h1-4,7-9,18,22-28,30-32,37-42H,5-6,10H2,(H,34,35)(H,43,44)/t18-,22-,23+,24+,25+,26-,27-,28+,30-,31-/m1/s1

InChI Key

KJWXNEVIHJTDHZ-WCIWHJIHSA-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
Saccharolipid
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Phenol ether
Phenoxy compound
Pyranone
Fatty acid ester
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Fatty acyl
Monocyclic benzene moiety
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Polyol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen 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

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

102317646

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-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0271809)

MOL for NP0271809 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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 NP0271809 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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 NP0271809 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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 NP0271809 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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 NP0271809 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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 NP0271809 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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 NP0271809 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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 NP0271809 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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 NP0271809 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)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 NP0271809 ((2s,3s,4s,5r,6s)-6-{[2-(4-{[(2s,3r,4s,5s,6r)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)