NP-MRD: Showing NP-Card for 1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+ (NP0033795)

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Record Information

Version

2.0

Created at

2021-06-20 17:42:43 UTC

Updated at

2021-06-30 00:03:47 UTC

NP-MRD ID

NP0033795

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+

Provided By

JEOL Database JEOL Logo

Description

Sodium 5-({[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-[(sulfooxy)methyl]-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl]oxy}carbonyl)-2,3-dihydroxybenzen-1-olate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+ is found in C. glabrum and Caryocar villosum. 1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+ was first documented in 2008 (Magid, A. A., et al.). Based on a literature review very few articles have been published on sodium 5-({[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-[(sulfooxy)methyl]-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl]oxy}carbonyl)-2,3-dihydroxybenzen-1-olate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119423D          

 65 66  0  0  0  0            999 V2000
    4.0882    0.1105    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    0.7357    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    1.1862   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.1418    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.6279    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    1.4888    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    2.0249    0.9486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6124    2.3569    2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    1.2516    3.0159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7971    0.8567    3.9646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8660   -0.0609    3.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.7039    4.4700 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.3050   -1.1710    3.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -1.7741    5.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    0.3985    5.3486 O   0  5  0  0  0  1  0  0  0  0  0  0
   -3.6727    0.1027    2.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0644    0.5006    2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -0.1841    0.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0998   -1.1184    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -2.4279    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -2.8583    0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -3.2932    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -2.7846    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -3.6363    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -3.1933    2.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -4.9735    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -5.8138    1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -5.4747    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -6.7955    0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -4.6494    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    1.0923    0.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9919    1.7988   -0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.1831   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    2.2623   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    2.8259   -2.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.7849   -3.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.7263   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    1.7458   -2.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.4826   -2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    2.9159   -5.4613 Na  0  3  0  0  0 15  0  0  0  0  0  0
    3.4582   -0.7820    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -0.2094    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    0.8139    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    0.7283    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    2.9937    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    1.7050    3.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    1.7662    4.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.4071    4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -0.7995    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -0.3080    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0452   -1.7341    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2708    0.8119   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652    2.0120    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.5727   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    3.3071   -3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    4.5227   -4.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    4.3225   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.3198   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.2395   -3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.5548   -3.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 31 32  1  0  0  0  0
 26 27  1  0  0  0  0
 10 11  1  0  0  0  0
 30 22  1  0  0  0  0
 28 29  1  0  0  0  0
  5 33  1  0  0  0  0
 22 23  2  0  0  0  0
 33 34  2  0  0  0  0
 23 24  1  0  0  0  0
 34 37  1  0  0  0  0
 22 20  1  0  0  0  0
 37  3  2  0  0  0  0
 26 28  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 20 19  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  2  0  0  0  0
 37 38  1  0  0  0  0
 28 30  2  0  0  0  0
 38 39  1  0  0  0  0
 24 25  1  0  0  0  0
 34 35  1  0  0  0  0
 24 26  2  0  0  0  0
 35 36  1  0  0  0  0
  5  6  1  0  0  0  0
  7 31  1  0  0  0  0
 11 12  1  0  0  0  0
 31 18  1  0  0  0  0
 12 13  2  0  0  0  0
 18 16  1  0  0  0  0
 12 14  2  0  0  0  0
 16  9  1  0  0  0  0
 12 15  1  1  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 23 52  1  0  0  0  0
 30 56  1  0  0  0  0
 25 53  1  0  0  0  0
 27 54  1  0  0  0  0
 29 55  1  0  0  0  0
 32 58  1  0  0  0  0
  7 45  1  6  0  0  0
 16 49  1  1  0  0  0
 17 50  1  0  0  0  0
 18 51  1  6  0  0  0
 31 57  1  6  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  9 46  1  1  0  0  0
 33 59  1  0  0  0  0
  4 44  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 39 63  1  0  0  0  0
 39 64  1  0  0  0  0
 39 65  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
M  CHG  2  15  -1  40   1
M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
    4.0882    0.1105    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    0.7357    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    1.1862   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.1418    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6327    1.4888    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    2.0249    0.9486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6124    2.3569    2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7971    0.8567    3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.0609    3.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.7039    4.4700 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.3050   -1.1710    3.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -1.7741    5.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    0.3985    5.3486 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6727    0.1027    2.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0275   -3.6363    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -3.1933    2.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2364   -5.4747    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -6.7955    0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -4.6494    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    1.0923    0.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9919    1.7988   -0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.1831   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    2.2623   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    2.8259   -2.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.7849   -3.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.7263   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    1.7458   -2.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.4826   -2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    2.9159   -5.4613 Na  0  0  0  0  0 15  0  0  0  0  0  0
    3.4582   -0.7820    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -0.2094    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    0.8139    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    0.7283    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    2.9937    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    1.7050    3.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    1.7662    4.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.4071    4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -0.7995    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -0.3080    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -0.6113    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -1.7341    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -2.3899    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   -5.2315    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -7.1582    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -5.0597    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    0.8119   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652    2.0120    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.5727   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    3.3071   -3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    4.5227   -4.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    4.3225   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.3198   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.2395   -3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.5548   -3.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 16 17  1  0
 18 19  1  0
 31 32  1  0
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  5 33  1  0
 22 23  2  0
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 22 20  1  0
 37  3  2  0
 26 28  1  0
  3  4  1  0
  4  5  2  0
 20 19  1  0
  3  2  1  0
  2  1  1  0
 20 21  2  0
 37 38  1  0
 28 30  2  0
 38 39  1  0
 24 25  1  0
 34 35  1  0
 24 26  2  0
 35 36  1  0
  5  6  1  0
  7 31  1  0
 11 12  1  0
 31 18  1  0
 12 13  2  0
 18 16  1  0
 12 14  2  0
 16  9  1  0
 12 15  1  1
  9  8  1  0
  9 10  1  0
  7  6  1  0
 23 52  1  0
 30 56  1  0
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 27 54  1  0
 29 55  1  0
 32 58  1  0
  7 45  1  6
 16 49  1  1
 17 50  1  0
 18 51  1  6
 31 57  1  6
 10 47  1  0
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  9 46  1  1
 33 59  1  0
  4 44  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 39 63  1  0
 39 64  1  0
 39 65  1  0
 36 60  1  0
 36 61  1  0
 36 62  1  0
M  CHG  2  15  -1  40   1
M  END


  Mrv1652306202119423D          

 65 66  0  0  0  0            999 V2000
    4.0882    0.1105    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    0.7357    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    1.1862   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.1418    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.6279    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    1.4888    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    2.0249    0.9486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6124    2.3569    2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0851    2.9159   -5.4613 Na  0  3  0  0  0 15  0  0  0  0  0  0
    3.4582   -0.7820    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
M  CHG  2  15  -1  40   1
M  END
> <DATABASE_ID>
NP0033795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@]([H])(OC2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O16S.Na/c1-32-13-6-10(7-14(33-2)19(13)34-3)36-22-18(27)20(17(26)15(37-22)8-35-39(29,30)31)38-21(28)9-4-11(23)16(25)12(24)5-9;/h4-7,15,17-18,20,22-27H,8H2,1-3H3,(H,29,30,31);/q;+1/p-1/t15-,17-,18-,20+,22-;/m1./s1

> <INCHI_KEY>
MFUJWRIADQLWSW-UJNUMTRNSA-M

> <FORMULA>
C22H25NaO16S

> <MOLECULAR_WEIGHT>
600.48

> <EXACT_MASS>
600.07610018

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.62307396867252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl sulfate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
-1.464441251910266

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.10309049784021

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2857201772773665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6651942491837968

> <JCHEM_POLAR_SURFACE_AREA>
240.02999999999994

> <JCHEM_REFRACTIVITY>
124.20769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
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 16  9  1  0
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 39 63  1  0
 39 64  1  0
 39 65  1  0
 36 60  1  0
 36 61  1  0
 36 62  1  0
M  CHG  2  15  -1  40   1
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       4.088   0.111   1.626  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.992   0.736   0.349  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.752   1.186  -0.026  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.612   1.142   0.780  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.381   1.628   0.324  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.633   1.489   1.226  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.915   2.025   0.949  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.612   2.357   2.159  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.944   1.252   3.016  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.797   0.857   3.965  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.866  -0.061   3.424  0.00  0.00           O+0
HETATM   12  S   UNK     0       0.216  -0.704   4.470  0.00  0.00           S+0
HETATM   13  O   UNK     0       1.305  -1.171   3.608  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.544  -1.774   5.103  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.584   0.399   5.349  0.00  0.00           O-1
HETATM   16  C   UNK     0      -3.673   0.103   2.287  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.064   0.501   2.177  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.188  -0.184   0.855  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.100  -1.118   0.859  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.444  -2.428   0.745  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.575  -2.858   0.577  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.245  -3.293   0.856  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.044  -2.785   1.363  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.028  -3.636   1.587  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.168  -3.193   2.198  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.940  -4.973   1.231  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.000  -5.814   1.441  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.236  -5.475   0.686  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.318  -6.795   0.347  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.341  -4.649   0.508  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.796   1.092   0.101  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.992   1.799  -0.295  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.290   2.183  -0.950  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.426   2.262  -1.763  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.216   2.826  -2.997  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.205   3.785  -3.365  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.643   1.726  -1.318  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.743   1.746  -2.144  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.871   0.483  -2.799  0.00  0.00           C+0
HETATM   40 Na   UNK     0       3.085   2.916  -5.461  0.00  0.00          Na+1
HETATM   41  H   UNK     0       3.458  -0.782   1.673  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.126  -0.209   1.761  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.851   0.814   2.430  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.644   0.728   1.785  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.819   2.994   0.445  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.684   1.705   3.691  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.263   1.766   4.263  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.244   0.407   4.860  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.655  -0.800   2.909  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.560  -0.308   1.945  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.027  -0.611   0.287  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.045  -1.734   1.616  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.911  -2.390   2.735  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.655  -5.231   1.884  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.554  -7.158   0.606  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.268  -5.060   0.119  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.271   0.812  -0.818  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.465   2.012   0.537  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.641   2.573  -1.345  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.999   3.307  -3.946  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.723   4.523  -4.014  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.618   4.322  -2.504  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.097  -0.320  -2.089  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.970   0.240  -3.373  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.707   0.555  -3.501  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3   37    4    2                                                  
CONECT    4    3    5   44                                                  
CONECT    5   33    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    8   31    6   45                                             
CONECT    8    7    9                                                       
CONECT    9   16    8   10   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   17   18    9   49                                             
CONECT   17   16   50                                                       
CONECT   18   19   31   16   51                                             
CONECT   19   18   20                                                       
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   30   23   20                                                  
CONECT   23   22   24   52                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   53                                                       
CONECT   26   27   28   24                                                  
CONECT   27   26   54                                                       
CONECT   28   29   26   30                                                  
CONECT   29   28   55                                                       
CONECT   30   22   28   56                                                  
CONECT   31   32    7   18   57                                             
CONECT   32   31   58                                                       
CONECT   33    5   34   59                                                  
CONECT   34   33   37   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   60   61   62                                             
CONECT   37   34    3   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   63   64   65                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   23                                                            
CONECT   53   25                                                            
CONECT   54   27                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   36                                                            
CONECT   61   36                                                            
CONECT   62   36                                                            
CONECT   63   39                                                            
CONECT   64   39                                                            
CONECT   65   39                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

RDKit          3D

65 66  0  0  0  0  0  0  0  0999 V2000
    4.0882    0.1105    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    0.7357    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    1.1862   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.1418    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.6279    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    1.4888    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    2.0249    0.9486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6124    2.3569    2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    1.2516    3.0159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7971    0.8567    3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.0609    3.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.7039    4.4700 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.3050   -1.1710    3.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -1.7741    5.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    0.3985    5.3486 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6727    0.1027    2.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0644    0.5006    2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -0.1841    0.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0998   -1.1184    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -2.4279    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -2.8583    0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -3.2932    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -2.7846    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -3.6363    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -3.1933    2.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -4.9735    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -5.8138    1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -5.4747    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -6.7955    0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -4.6494    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    1.0923    0.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9919    1.7988   -0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.1831   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    2.2623   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    2.8259   -2.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.7849   -3.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.7263   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    1.7458   -2.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.4826   -2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    2.9159   -5.4613 Na  0  0  0  0  0 15  0  0  0  0  0  0
    3.4582   -0.7820    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -0.2094    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    0.8139    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    0.7283    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    2.9937    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    1.7050    3.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    1.7662    4.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.4071    4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -0.7995    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -0.3080    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -0.6113    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -1.7341    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -2.3899    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   -5.2315    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -7.1582    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -5.0597    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    0.8119   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652    2.0120    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.5727   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    3.3071   -3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    4.5227   -4.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    4.3225   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.3198   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.2395   -3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.5548   -3.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 16 17  1  0
 18 19  1  0
 31 32  1  0
 26 27  1  0
 10 11  1  0
 30 22  1  0
 28 29  1  0
  5 33  1  0
 22 23  2  0
 33 34  2  0
 23 24  1  0
 34 37  1  0
 22 20  1  0
 37  3  2  0
 26 28  1  0
  3  4  1  0
  4  5  2  0
 20 19  1  0
  3  2  1  0
  2  1  1  0
 20 21  2  0
 37 38  1  0
 28 30  2  0
 38 39  1  0
 24 25  1  0
 34 35  1  0
 24 26  2  0
 35 36  1  0
  5  6  1  0
  7 31  1  0
 11 12  1  0
 31 18  1  0
 12 13  2  0
 18 16  1  0
 12 14  2  0
 16  9  1  0
 12 15  1  1
  9  8  1  0
  9 10  1  0
  7  6  1  0
 23 52  1  0
 30 56  1  0
 25 53  1  0
 27 54  1  0
 29 55  1  0
 32 58  1  0
  7 45  1  6
 16 49  1  1
 17 50  1  0
 18 51  1  6
 31 57  1  6
 10 47  1  0
 10 48  1  0
  9 46  1  1
 33 59  1  0
  4 44  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 39 63  1  0
 39 64  1  0
 39 65  1  0
 36 60  1  0
 36 61  1  0
 36 62  1  0
M  CHG  2  15  -1  40   1
M  END

View in JSmol

Synonyms

Value	Source
Sodium 5-({[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-[(sulfooxy)methyl]-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl]oxy}carbonyl)-2,3-dihydroxybenzen-1-olic acid	Generator
Sodium 5-({[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-[(sulphooxy)methyl]-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl]oxy}carbonyl)-2,3-dihydroxybenzen-1-olate	Generator
Sodium 5-({[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-[(sulphooxy)methyl]-6-(3,4,5-trimethoxyphenoxy)oxan-4-yl]oxy}carbonyl)-2,3-dihydroxybenzen-1-olic acid	Generator

Chemical Formula

C₂₂H₂₅NaO₁₆S

Average Mass

600.4800 Da

Monoisotopic Mass

600.07610 Da

IUPAC Name

sodium [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl sulfate

Traditional Name

sodium [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl sulfate

CAS Registry Number

Not Available

SMILES

[Na+].[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@]([H])(OC2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C22H26O16S.Na/c1-32-13-6-10(7-14(33-2)19(13)34-3)36-22-18(27)20(17(26)15(37-22)8-35-39(29,30)31)38-21(28)9-4-11(23)16(25)12(24)5-9;/h4-7,15,17-18,20,22-27H,8H2,1-3H3,(H,29,30,31);/q;+1/p-1/t15-,17-,18-,20+,22-;/m1./s1

InChI Key

MFUJWRIADQLWSW-UJNUMTRNSA-M

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
Caryocar glabrum	JEOL database	Magid, A. A., et al, J. Nat. Prod. 71, 914 (2008)
Caryocar villosum	JEOL database	Magid, A. A., et al, J. Nat. Prod. 71, 914 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Monosaccharide sulfate
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Phenol ether
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Oxane
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organic alkali metal salt
Oxacycle
Polyol
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organic oxide
Alcohol
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.82	ALOGPS
logP	-1.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	240.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	124.21 m³·mol⁻¹	ChemAxon
Polarizability	51.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24879019

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Magid, A. A., et al. (2008). Magid, A. A., et al, J. Nat. Prod. 71, 914 (2008) . J. Nat. Prod..

Showing NP-Card for 1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+ (NP0033795)

MOL for NP0033795 (1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+)

3D MOL for NP0033795 (1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+)

3D SDF for NP0033795 (1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+)

3D-SDF for NP0033795 (1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+)

PDB for NP0033795 (1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+)

3D PDB for NP0033795 (1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+)

SMILES for NP0033795 (1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+)

INCHI for NP0033795 (1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+)

Structure for NP0033795 (1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+)

3D Structure for NP0033795 (1-O-3',4',5'-trimethoxyphenyl-(3-O-galloyl-6-O-sulfate)-beta-D-glucopyran+)