NP-MRD: Showing NP-Card for quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+ (NP0031833)

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Record Information

Version

2.0

Created at

2021-06-19 22:48:07 UTC

Updated at

2021-06-30 00:00:40 UTC

NP-MRD ID

NP0031833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+

Provided By

JEOL Database JEOL Logo

Description

2-(3,4-Dihydroxyphenyl)-3-[[6-O-(2-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+ is found in Meconopsis quintuplinervia. quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+ was first documented in 2006 (Shang, X. -Y., et al.). Based on a literature review very few articles have been published on 2-(3,4-Dihydroxyphenyl)-3-[[6-O-(2-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100483D          

 79 83  0  0  0  0            999 V2000
    5.5386   -1.8839    3.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -0.8496    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881   -0.4025    2.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -0.4606    2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085    0.5535    1.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1641    1.8886    1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5509    2.1473    1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    3.0685    1.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7757    4.2693    1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    2.7731    1.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8961    3.8007    1.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5606    3.3757    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.4749    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.6689    0.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4811    1.1900   -0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    0.3428   -1.8172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4862    0.6890   -2.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6643    0.5830   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.8088   -1.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4143    0.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -0.3684    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.1194    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.7554    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.7267    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -1.4024    3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.1044    4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.2253    5.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    0.8657    3.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    2.1446    4.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3884   -2.3107    1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -2.7465    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -3.9534    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4330   -1.8962   -2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -2.0397   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.7791   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.0899   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3413    2.3526   -2.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3750    2.0849   -2.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1266    2.1594   -4.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -2.7307    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.4440    4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0964    1.8550    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    1.3619    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    3.2160    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    3.8594    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    4.7967    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    2.4331    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.3300    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.7109   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.4654   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.0641   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.0137   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.7467    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -2.1545    4.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    1.1635    5.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    2.7481    3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.3107    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -4.5109    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658   -5.8397    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -4.1183   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -1.0481   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    2.9873   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.7603   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.7378   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    3.9150   -3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    2.8526   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    3.0203   -4.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 39 40  1  0  0  0  0
 40 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 31  1  0  0  0  0
 14  5  1  0  0  0  0
 22 23  1  0  0  0  0
  4  2  1  0  0  0  0
 23 30  2  0  0  0  0
  5  6  1  0  0  0  0
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  2  1  1  0  0  0  0
 28 26  2  0  0  0  0
  6  8  1  0  0  0  0
 26 25  1  0  0  0  0
  2  3  2  0  0  0  0
 25 24  2  0  0  0  0
 24 23  1  0  0  0  0
  8 10  1  0  0  0  0
 40 41  2  0  0  0  0
 39 37  2  0  0  0  0
 34 35  1  0  0  0  0
 10 13  1  0  0  0  0
 37 38  1  0  0  0  0
 37 36  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
 36 34  2  0  0  0  0
 21 20  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  2  0  0  0  0
 32 39  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
 11 12  1  0  0  0  0
 19 42  1  0  0  0  0
 42 44  1  0  0  0  0
 44 46  1  0  0  0  0
 46 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 46 47  1  0  0  0  0
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 42 43  1  0  0  0  0
 16 15  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 16  1  0  0  0  0
 19 20  1  0  0  0  0
 14 60  1  6  0  0  0
  8 54  1  6  0  0  0
  9 55  1  0  0  0  0
  6 52  1  1  0  0  0
  7 53  1  0  0  0  0
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 11 57  1  0  0  0  0
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 10 56  1  1  0  0  0
 12 59  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 36 72  1  0  0  0  0
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 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  6  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    5.5386   -1.8839    3.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -0.8496    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881   -0.4025    2.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -0.4606    2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085    0.5535    1.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1641    1.8886    1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5509    2.1473    1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    3.0685    1.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7757    4.2693    1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    2.7731    1.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8961    3.8007    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    3.3757    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.4749    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.6689    0.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4811    1.1900   -0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    0.3428   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    0.6890   -2.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6643    0.5830   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.8088   -1.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4143    0.8201   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -0.3684    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.1194    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.7554    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.7267    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -1.4024    3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.1044    4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.2253    5.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5974    2.1446    4.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3884   -2.3107    1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -2.7465    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -3.9534    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -4.4425    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -5.6262    0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -3.7445   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -2.5385   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -1.8962   -2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -2.0397   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.7791   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.0899   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3413    2.3526   -2.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1988    3.7233   -3.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    2.0849   -2.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1266    2.1594   -4.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -2.7307    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0469    1.3619    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    3.2160    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    3.8594    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    4.7967    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    2.4331    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.3300    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.7109   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.4654   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.0641   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.0137   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.7467    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -2.1545    4.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    1.1635    5.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    2.7481    3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.3107    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -4.5109    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658   -5.8397    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -4.1183   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -1.0481   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    2.9873   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.7603   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.7378   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    3.9150   -3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    2.8526   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    3.0203   -4.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 39 40  1  0
 40 21  1  0
 21 22  2  0
 22 31  1  0
 14  5  1  0
 22 23  1  0
  4  2  1  0
 23 30  2  0
  5  6  1  0
 30 28  1  0
  2  1  1  0
 28 26  2  0
  6  8  1  0
 26 25  1  0
  2  3  2  0
 25 24  2  0
 24 23  1  0
  8 10  1  0
 40 41  2  0
 39 37  2  0
 34 35  1  0
 10 13  1  0
 37 38  1  0
 37 36  1  0
 26 27  1  0
 13 14  1  0
 28 29  1  0
 36 34  2  0
 21 20  1  0
 34 33  1  0
 33 32  2  0
 32 39  1  0
  8  9  1  0
  6  7  1  0
  5  4  1  0
 11 12  1  0
 19 42  1  0
 42 44  1  0
 44 46  1  0
 46 17  1  0
 17 18  1  0
 18 19  1  0
 46 47  1  0
 44 45  1  0
 42 43  1  0
 16 15  1  0
 10 11  1  0
 14 15  1  0
 17 16  1  0
 19 20  1  0
 14 60  1  6
  8 54  1  6
  9 55  1  0
  6 52  1  1
  7 53  1  0
  5 51  1  6
 11 57  1  0
 11 58  1  0
 10 56  1  1
 12 59  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 36 72  1  0
 33 70  1  0
 30 69  1  0
 25 66  1  0
 24 65  1  0
 35 71  1  0
 38 73  1  0
 27 67  1  0
 29 68  1  0
 19 64  1  6
 46 78  1  1
 47 79  1  0
 44 76  1  6
 45 77  1  0
 42 74  1  1
 43 75  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  6
M  END


  Mrv1652306202100483D          

 79 83  0  0  0  0            999 V2000
    5.5386   -1.8839    3.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -0.8496    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881   -0.4025    2.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -0.4606    2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085    0.5535    1.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1641    1.8886    1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5509    2.1473    1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    3.0685    1.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7757    4.2693    1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    2.7731    1.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8961    3.8007    1.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5606    3.3757    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.4749    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.6689    0.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4811    1.1900   -0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    0.3428   -1.8172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4862    0.6890   -2.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6643    0.5830   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.8088   -1.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4143    0.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -0.3684    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.1194    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.7554    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.7267    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -1.4024    3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.1044    4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.2253    5.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    0.8657    3.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    2.1446    4.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.5461    2.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -2.3107    1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -2.7465    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -3.9534    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -4.4425    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -5.6262    0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -3.7445   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -2.5385   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -1.8962   -2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -2.0397   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.7791   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.0899   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.1882   -1.9041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3413    2.3526   -2.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    2.3790   -3.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1988    3.7233   -3.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    2.0849   -2.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1266    2.1594   -4.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -2.7307    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.4440    4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -2.2455    4.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    0.1995    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    1.8550    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    1.3619    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    3.2160    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    4.2452    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    2.8015    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.8594    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    4.7967    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    2.4331    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.3300    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.7109   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.4654   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.0641   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.0137   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.7467    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -2.1545    4.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    1.1635    5.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    2.7481    3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.3107    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -4.5109    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658   -5.8397    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -4.1183   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -1.0481   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    2.9873   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.7603   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.7378   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    3.9150   -3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    2.8526   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    3.0203   -4.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 39 40  1  0  0  0  0
 40 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 31  1  0  0  0  0
 14  5  1  0  0  0  0
 22 23  1  0  0  0  0
  4  2  1  0  0  0  0
 23 30  2  0  0  0  0
  5  6  1  0  0  0  0
 30 28  1  0  0  0  0
  2  1  1  0  0  0  0
 28 26  2  0  0  0  0
  6  8  1  0  0  0  0
 26 25  1  0  0  0  0
  2  3  2  0  0  0  0
 25 24  2  0  0  0  0
 24 23  1  0  0  0  0
  8 10  1  0  0  0  0
 40 41  2  0  0  0  0
 39 37  2  0  0  0  0
 34 35  1  0  0  0  0
 10 13  1  0  0  0  0
 37 38  1  0  0  0  0
 37 36  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
 36 34  2  0  0  0  0
 21 20  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  2  0  0  0  0
 32 39  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
 11 12  1  0  0  0  0
 19 42  1  0  0  0  0
 42 44  1  0  0  0  0
 44 46  1  0  0  0  0
 46 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 46 47  1  0  0  0  0
 44 45  1  0  0  0  0
 42 43  1  0  0  0  0
 16 15  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 20  1  0  0  0  0
 14 60  1  6  0  0  0
  8 54  1  6  0  0  0
  9 55  1  0  0  0  0
  6 52  1  1  0  0  0
  7 53  1  0  0  0  0
  5 51  1  6  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 10 56  1  1  0  0  0
 12 59  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 36 72  1  0  0  0  0
 33 70  1  0  0  0  0
 30 69  1  0  0  0  0
 25 66  1  0  0  0  0
 24 65  1  0  0  0  0
 35 71  1  0  0  0  0
 38 73  1  0  0  0  0
 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 19 64  1  6  0  0  0
 46 78  1  1  0  0  0
 47 79  1  0  0  0  0
 44 76  1  6  0  0  0
 45 77  1  0  0  0  0
 42 74  1  1  0  0  0
 43 75  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0031833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O18/c1-9(31)43-27-23(40)19(36)16(7-30)45-29(27)42-8-17-20(37)22(39)24(41)28(46-17)47-26-21(38)18-14(35)5-11(32)6-15(18)44-25(26)10-2-3-12(33)13(34)4-10/h2-6,16-17,19-20,22-24,27-30,32-37,39-41H,7-8H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28+,29-/m1/s1

> <INCHI_KEY>
VNVDVLIGXKINBU-UEMMWJISSA-N

> <FORMULA>
C29H32O18

> <MOLECULAR_WEIGHT>
668.557

> <EXACT_MASS>
668.15886419

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.172934289886996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-1.4745455313333338

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872517465283578

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405420243164

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649099436568493

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
150.8403

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    5.5386   -1.8839    3.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -0.8496    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881   -0.4025    2.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -0.4606    2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085    0.5535    1.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1641    1.8886    1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5509    2.1473    1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    3.0685    1.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7757    4.2693    1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    2.7731    1.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8961    3.8007    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    3.3757    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.4749    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.6689    0.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4811    1.1900   -0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    0.3428   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    0.6890   -2.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6643    0.5830   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.8088   -1.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4143    0.8201   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -0.3684    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.1194    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.7554    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.7267    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -1.4024    3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.1044    4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.2253    5.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    0.8657    3.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    2.1446    4.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.5461    2.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -2.3107    1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -2.7465    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -3.9534    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -4.4425    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -5.6262    0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -3.7445   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -2.5385   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -1.8962   -2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -2.0397   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.7791   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.0899   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.1882   -1.9041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3413    2.3526   -2.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    2.3790   -3.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1988    3.7233   -3.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    2.0849   -2.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1266    2.1594   -4.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -2.7307    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.4440    4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -2.2455    4.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    0.1995    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    1.8550    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    1.3619    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    3.2160    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    4.2452    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    2.8015    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.8594    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    4.7967    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    2.4331    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.3300    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.7109   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.4654   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.0641   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.0137   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.7467    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -2.1545    4.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    1.1635    5.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    2.7481    3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.3107    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -4.5109    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658   -5.8397    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -4.1183   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -1.0481   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    2.9873   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.7603   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.7378   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    3.9150   -3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    2.8526   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    3.0203   -4.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 39 40  1  0
 40 21  1  0
 21 22  2  0
 22 31  1  0
 14  5  1  0
 22 23  1  0
  4  2  1  0
 23 30  2  0
  5  6  1  0
 30 28  1  0
  2  1  1  0
 28 26  2  0
  6  8  1  0
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 25 24  2  0
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 34 35  1  0
 10 13  1  0
 37 38  1  0
 37 36  1  0
 26 27  1  0
 13 14  1  0
 28 29  1  0
 36 34  2  0
 21 20  1  0
 34 33  1  0
 33 32  2  0
 32 39  1  0
  8  9  1  0
  6  7  1  0
  5  4  1  0
 11 12  1  0
 19 42  1  0
 42 44  1  0
 44 46  1  0
 46 17  1  0
 17 18  1  0
 18 19  1  0
 46 47  1  0
 44 45  1  0
 42 43  1  0
 16 15  1  0
 10 11  1  0
 14 15  1  0
 17 16  1  0
 19 20  1  0
 14 60  1  6
  8 54  1  6
  9 55  1  0
  6 52  1  1
  7 53  1  0
  5 51  1  6
 11 57  1  0
 11 58  1  0
 10 56  1  1
 12 59  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 36 72  1  0
 33 70  1  0
 30 69  1  0
 25 66  1  0
 24 65  1  0
 35 71  1  0
 38 73  1  0
 27 67  1  0
 29 68  1  0
 19 64  1  6
 46 78  1  1
 47 79  1  0
 44 76  1  6
 45 77  1  0
 42 74  1  1
 43 75  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  6
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.539  -1.884   3.859  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.788  -0.850   2.806  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.888  -0.403   2.510  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.616  -0.461   2.240  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.708   0.554   1.202  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.164   1.889   1.821  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.551   2.147   1.537  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.336   3.068   1.314  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.776   4.269   1.957  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.877   2.773   1.658  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.896   3.801   1.095  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.561   3.376   1.420  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.410   1.475   1.261  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.323   0.669   0.527  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.481   1.190  -0.796  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.942   0.343  -1.817  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.486   0.689  -2.179  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.664   0.583  -1.009  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.723   0.809  -1.262  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.414   0.820   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.052  -0.368   0.296  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.753  -1.119   1.374  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.688  -0.755   2.334  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.234  -1.727   2.767  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.245  -1.402   3.678  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.336  -0.104   4.154  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.339   0.225   5.020  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.430   0.866   3.740  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.597   2.145   4.197  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.592   0.546   2.853  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.388  -2.311   1.695  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.418  -2.747   0.902  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.021  -3.953   1.254  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.076  -4.442   0.489  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.636  -5.626   0.867  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.540  -3.744  -0.623  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.934  -2.539  -0.968  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.433  -1.896  -2.069  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.871  -2.040  -0.208  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.204  -0.779  -0.546  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.589  -0.090  -1.489  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.980   2.188  -1.904  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.341   2.353  -2.344  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.089   2.379  -3.126  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.199   3.723  -3.621  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.375   2.085  -2.804  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.127   2.159  -4.020  0.00  0.00           O+0
HETATM   48  H   UNK     0       4.999  -2.731   3.428  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.970  -1.444   4.682  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.496  -2.245   4.245  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.432   0.200   0.456  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.096   1.855   2.916  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.047   1.362   1.861  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.488   3.216   0.240  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.753   4.245   1.890  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.765   2.801   2.749  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.962   3.859   0.005  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.058   4.797   1.516  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.551   2.433   1.142  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.872  -0.330   0.500  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.025  -0.711  -1.524  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.579   0.465  -2.700  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.155  -0.064  -2.907  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.093   0.014  -1.923  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.175  -2.747   2.393  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.955  -2.155   4.005  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.164   1.163   5.239  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.227   2.748   3.518  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.307   1.311   2.562  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.676  -4.511   2.121  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.366  -5.840   0.261  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.363  -4.118  -1.224  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.950  -1.048  -2.185  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.795   2.987  -1.177  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.910   1.760  -1.807  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.429   1.738  -3.949  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.159   3.915  -3.625  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.766   2.853  -2.127  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.880   3.020  -4.417  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5   14    6    4   51                                             
CONECT    6    5    8    7   52                                             
CONECT    7    6   53                                                       
CONECT    8    6   10    9   54                                             
CONECT    9    8   55                                                       
CONECT   10    8   13   11   56                                             
CONECT   11   12   10   57   58                                             
CONECT   12   11   59                                                       
CONECT   13   10   14                                                       
CONECT   14    5   13   15   60                                             
CONECT   15   16   14                                                       
CONECT   16   15   17   61   62                                             
CONECT   17   46   18   16   63                                             
CONECT   18   17   19                                                       
CONECT   19   42   18   20   64                                             
CONECT   20   21   19                                                       
CONECT   21   40   22   20                                                  
CONECT   22   21   31   23                                                  
CONECT   23   22   30   24                                                  
CONECT   24   25   23   65                                                  
CONECT   25   26   24   66                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26   67                                                       
CONECT   28   30   26   29                                                  
CONECT   29   28   68                                                       
CONECT   30   23   28   69                                                  
CONECT   31   32   22                                                       
CONECT   32   31   33   39                                                  
CONECT   33   34   32   70                                                  
CONECT   34   35   36   33                                                  
CONECT   35   34   71                                                       
CONECT   36   37   34   72                                                  
CONECT   37   39   38   36                                                  
CONECT   38   37   73                                                       
CONECT   39   40   37   32                                                  
CONECT   40   39   21   41                                                  
CONECT   41   40                                                            
CONECT   42   19   44   43   74                                             
CONECT   43   42   75                                                       
CONECT   44   42   46   45   76                                             
CONECT   45   44   77                                                       
CONECT   46   44   17   47   78                                             
CONECT   47   46   79                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   33                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   38                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   46                                                            
CONECT   79   47                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
    5.5386   -1.8839    3.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -0.8496    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881   -0.4025    2.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -0.4606    2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085    0.5535    1.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1641    1.8886    1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5509    2.1473    1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    3.0685    1.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7757    4.2693    1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    2.7731    1.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8961    3.8007    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    3.3757    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.4749    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.6689    0.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4811    1.1900   -0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    0.3428   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    0.6890   -2.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6643    0.5830   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.8088   -1.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4143    0.8201   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -0.3684    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.1194    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.7554    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.7267    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -1.4024    3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.1044    4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.2253    5.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    0.8657    3.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    2.1446    4.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.5461    2.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -2.3107    1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -2.7465    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -3.9534    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -4.4425    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -5.6262    0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -3.7445   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -2.5385   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -1.8962   -2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -2.0397   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.7791   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.0899   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.1882   -1.9041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3413    2.3526   -2.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    2.3790   -3.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1988    3.7233   -3.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    2.0849   -2.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1266    2.1594   -4.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -2.7307    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.4440    4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -2.2455    4.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    0.1995    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    1.8550    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    1.3619    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    3.2160    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    4.2452    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    2.8015    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.8594    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    4.7967    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    2.4331    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.3300    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.7109   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.4654   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.0641   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.0137   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.7467    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -2.1545    4.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    1.1635    5.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    2.7481    3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.3107    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -4.5109    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658   -5.8397    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -4.1183   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -1.0481   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    2.9873   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.7603   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.7378   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7662    2.8526   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    3.0203   -4.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3-[[6-O-(2-O-acetyl-b-D-glucopyranosyl)-b-D-glucopyranosyl]oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
2-(3,4-Dihydroxyphenyl)-3-[[6-O-(2-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator

Chemical Formula

C₂₉H₃₂O₁₈

Average Mass

668.5570 Da

Monoisotopic Mass

668.15886 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C29H32O18/c1-9(31)43-27-23(40)19(36)16(7-30)45-29(27)42-8-17-20(37)22(39)24(41)28(46-17)47-26-21(38)18-14(35)5-11(32)6-15(18)44-25(26)10-2-3-12(33)13(34)4-10/h2-6,16-17,19-20,22-24,27-30,32-37,39-41H,7-8H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28+,29-/m1/s1

InChI Key

VNVDVLIGXKINBU-UEMMWJISSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Meconopsis quintuplinervia	JEOL database	Shang, X. -Y., et al, Phytochemistry 67, 511 (2006)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Disaccharide
Glycosyl compound
Chromone
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.13	ALOGPS
logP	-1.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.84 m³·mol⁻¹	ChemAxon
Polarizability	62.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9767499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11592737

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shang, X. -Y., et al. (2006). Shang, X. -Y., et al, Phytochemistry 67, 511 (2006) . Phytochem..

Showing NP-Card for quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+ (NP0031833)

MOL for NP0031833 (quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+)

3D MOL for NP0031833 (quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+)

3D SDF for NP0031833 (quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+)

3D-SDF for NP0031833 (quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+)

PDB for NP0031833 (quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+)

3D PDB for NP0031833 (quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+)

SMILES for NP0031833 (quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+)

INCHI for NP0031833 (quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+)

Structure for NP0031833 (quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+)

3D Structure for NP0031833 (quercetin 3-O-[2'''-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyra+)