NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0327922)

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Record Information

Version

2.0

Created at

2022-09-12 10:56:06 UTC

Updated at

2022-09-12 10:56:06 UTC

NP-MRD ID

NP0327922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide, also known as b-D-glucuronoside, 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. Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide exists in all living organisms, ranging from bacteria to humans. (2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is found in Secale cereale. These are compounds containing a carbohydrate moiety which is o-glycosidically linked to one of the flavonoid backbones (2-phenylchromen-4-one, 3-phenylchromen-4-one or 4-phenylcoumarin).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303102016592D          

 57 62  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   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
   -2.1434   -0.4125    0.0000 O   0  0  0  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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  1  0  0  0
 26 30  1  1  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 36 11  2  0  0  0  0
 16 37  1  6  0  0  0
 17 38  1  1  0  0  0
 18 39  1  1  0  0  0
 19 40  1  6  0  0  0
 20 41  1  6  0  0  0
 21 42  1  1  0  0  0
 22 43  1  1  0  0  0
 23 44  1  6  0  0  0
 45 28  2  0  0  0  0
 46 28  1  0  0  0  0
 47 29  2  0  0  0  0
 48 29  1  0  0  0  0
 49 30  2  0  0  0  0
 50 30  1  0  0  0  0
 51  8  1  0  0  0  0
 33 51  1  1  0  0  0
 52 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 12  1  0  0  0  0
 31 53  1  6  0  0  0
 54 24  1  0  0  0  0
 54 31  1  0  0  0  0
 55 25  1  0  0  0  0
 55 32  1  0  0  0  0
 56 26  1  0  0  0  0
 56 33  1  0  0  0  0
 27 57  1  6  0  0  0
 32 57  1  1  0  0  0
M  END

     RDKit          3D

 91 96  0  0  0  0  0  0  0  0999 V2000
   10.7027    4.9911   -1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377    4.3039   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619    4.5996   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    3.1761   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1517    2.6382   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488    1.7060    0.4544 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6851    0.9779   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    0.8132    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.3248    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    1.0856    2.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    0.3554    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    0.1230    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    0.5268    3.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.2805    3.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    0.6367    4.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -0.3976    2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -0.7017    3.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -0.2997    4.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -1.3840    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -1.7978    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -2.4725   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -2.8937    0.1227 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2495    3.6676   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    2.6858   -1.3759 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.3655    1.9821   -1.6915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0467    1.6861   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1316    0.7305   -2.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7023    1.0994   -3.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -1.4672    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -0.7874    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2045   -1.5943    2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -2.7290    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316   -4.7041    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -6.3033   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9054   -4.6730   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7544   -3.9923    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257   -2.4718    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1968    0.5779    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3305    1.0525   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2825    1.7807    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 44  1  0
 44 45  1  0
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 33 32  1  0
 32 30  1  0
 30 31  1  0
 30 28  1  0
 28 29  1  0
 28 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 17  1  0
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 17 16  2  0
 16 14  1  0
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 14 13  1  0
 13 12  2  0
 12 48  1  0
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 49 50  1  0
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 50  8  2  0
  8  7  1  0
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 54 52  1  0
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 22 32  1  0
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 43 80  1  0
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 34 74  1  6
 32 73  1  6
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 31 72  1  0
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 29 70  1  0
 24 67  1  1
 22 66  1  1
 19 65  1  0
 18 64  1  0
 13 63  1  0
 46 83  1  0
 49 84  1  0
 51 85  1  0
  6 60  1  1
  4 59  1  1
 56 90  1  6
 57 91  1  0
 54 88  1  1
 55 89  1  0
 52 86  1  1
 53 87  1  0
  3 58  1  0
  9 61  1  0
 10 62  1  0
 27 68  1  0
 36 75  1  6
 40 77  1  1
 41 78  1  0
 39 76  1  0
M  END


  Mrv1652303102016592D          

 57 62  0  0  0  0            999 V2000
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   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   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
   -2.1434   -0.4125    0.0000 O   0  0  0  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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  1  0  0  0
 26 30  1  1  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 36 11  2  0  0  0  0
 16 37  1  6  0  0  0
 17 38  1  1  0  0  0
 18 39  1  1  0  0  0
 19 40  1  6  0  0  0
 20 41  1  6  0  0  0
 21 42  1  1  0  0  0
 22 43  1  1  0  0  0
 23 44  1  6  0  0  0
 45 28  2  0  0  0  0
 46 28  1  0  0  0  0
 47 29  2  0  0  0  0
 48 29  1  0  0  0  0
 49 30  2  0  0  0  0
 50 30  1  0  0  0  0
 51  8  1  0  0  0  0
 33 51  1  1  0  0  0
 52 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 12  1  0  0  0  0
 31 53  1  6  0  0  0
 54 24  1  0  0  0  0
 54 31  1  0  0  0  0
 55 25  1  0  0  0  0
 55 32  1  0  0  0  0
 56 26  1  0  0  0  0
 56 33  1  0  0  0  0
 27 57  1  6  0  0  0
 32 57  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0327922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1

> <INCHI_KEY>
AEYXZGCDWDUIKX-OFFAAIFBSA-N

> <FORMULA>
C33H34O24

> <MOLECULAR_WEIGHT>
814.6087

> <EXACT_MASS>
814.144002016

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
74.87878273532137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-2.9430244063333335

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.938685786400813

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4521468757074656

> <JCHEM_PKA_STRONGEST_BASIC>
-5.146058175960342

> <JCHEM_POLAR_SURFACE_AREA>
395.8800000000001

> <JCHEM_REFRACTIVITY>
171.19910000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   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  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1   12                                                       
CONECT    3    7    9                                                       
CONECT    4    8   10                                                       
CONECT    5    8   14                                                       
CONECT    6   11   13                                                       
CONECT    7    1    3   13                                                  
CONECT    8    4    5   51                                                  
CONECT    9    3   12   34                                                  
CONECT   10    4   15   35                                                  
CONECT   11    6   15   36                                                  
CONECT   12    2    9   53                                                  
CONECT   13    6    7   52                                                  
CONECT   14    5   15   52                                                  
CONECT   15   10   11   14                                                  
CONECT   16   18   22   37                                                  
CONECT   17   19   23   38                                                  
CONECT   18   16   24   39                                                  
CONECT   19   17   25   40                                                  
CONECT   20   21   26   41                                                  
CONECT   21   20   27   42                                                  
CONECT   22   16   31   43                                                  
CONECT   23   17   32   44                                                  
CONECT   24   18   28   54                                                  
CONECT   25   19   29   55                                                  
CONECT   26   20   30   56                                                  
CONECT   27   21   33   57                                                  
CONECT   28   24   45   46                                                  
CONECT   29   25   47   48                                                  
CONECT   30   26   49   50                                                  
CONECT   31   22   53   54                                                  
CONECT   32   23   55   57                                                  
CONECT   33   27   51   56                                                  
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   28                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   30                                                            
CONECT   51    8   33                                                       
CONECT   52   13   14                                                       
CONECT   53   12   31                                                       
CONECT   54   24   31                                                       
CONECT   55   25   32                                                       
CONECT   56   26   33                                                       
CONECT   57   27   32                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
2-[4-(beta-D-Glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid	ChEBI
2-[4-(b-D-Glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-b-D-glucopyranuronosyl-b-D-glucopyranosiduronate	Generator
2-[4-(b-D-Glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-b-D-glucopyranuronosyl-b-D-glucopyranosiduronic acid	Generator
2-[4-(beta-D-Glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronate	Generator
2-[4-(Β-D-glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-β-D-glucopyranuronosyl-β-D-glucopyranosiduronate	Generator
2-[4-(Β-D-glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-β-D-glucopyranuronosyl-β-D-glucopyranosiduronic acid	Generator
Luteolin 7-O-[b-D-glucuronosyl-(1->2)-b-D-glucuronide]-4'-O-b-D-glucuronide	Generator
Luteolin 7-O-[β-D-glucuronosyl-(1->2)-β-D-glucuronide]-4'-O-β-D-glucuronide	Generator
b-D-Glucuronoside	HMDB
Β-D-glucuronoside	HMDB
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide	ChEBI

Chemical Formula

C₃₃H₃₄O₂₄

Average Mass

814.6087 Da

Monoisotopic Mass

814.14400 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1

InChI Key

AEYXZGCDWDUIKX-OFFAAIFBSA-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
Secale cereale	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
3'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:37645 )
luteolin O-glucuronoside (CHEBI:37645 )
flavones (C04900 )
Flavones and Flavonols (C04900 )

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	0.27	ALOGPS
logP	-2.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	395.88 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.2 m³·mol⁻¹	ChemAxon
Polarizability	74.88 Å³	ChemAxon
Number of Rings	6	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

HMDB0060296

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB034579

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04900

BioCyc ID

LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280752

PDB ID

Not Available

ChEBI ID

37645

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0327922)

MOL for NP0327922 ((2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0327922 ((2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0327922 ((2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0327922 ((2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0327922 ((2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0327922 ((2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0327922 ((2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0327922 ((2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0327922 ((2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0327922 ((2s,3s,4s,5r,6s)-6-[4-(7-{[(2s,3r,4s,5s,6s)-6-carboxy-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)