NP-MRD: Showing NP-Card for 2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+ (NP0043030)

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Record Information

Version

1.0

Created at

2021-06-21 00:32:45 UTC

Updated at

2021-06-30 00:18:29 UTC

NP-MRD ID

NP0043030

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3092705 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. 2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+ is found in Disporum viridescens. It was first documented in 2013 (Cho, N., et al.). Based on a literature review very few articles have been published on CHEMBL3092705.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102323D          

 81 84  0  0  0  0            999 V2000
    3.8306   -2.1299    3.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.3805    3.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -2.9010    2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -4.0963    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -4.7765    2.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -4.6128    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -3.9468    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.7686    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.0500    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.8131   -0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3308   -3.1628   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -2.0280   -2.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5967   -2.5535   -4.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.1720   -2.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9433    0.0139   -3.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.7920   -4.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.8607   -5.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    0.6267   -4.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -0.8139   -1.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0531   -2.0238   -0.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1350   -2.8732   -1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.2518    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -1.0013    2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -0.0121    2.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.1782    2.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -0.1005    3.5496 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7621    2.0850   -0.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4018   -0.0113   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3144   -1.6842    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -2.2462   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.6609    3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.5280    4.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.5617    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.4603    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    2.1079    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    2.7308    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    3.7016    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    3.9363   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.9224   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    1.4102   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4193    3.8550    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.2720    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 38 39  1  0  0  0  0
 14 19  1  0  0  0  0
  6  7  1  0  0  0  0
 19 21  1  0  0  0  0
  7  8  2  0  0  0  0
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  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
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 10  9  1  0  0  0  0
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 35 44  1  0  0  0  0
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 33 32  1  0  0  0  0
 37 36  1  0  0  0  0
 32 31  2  0  0  0  0
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  8  9  1  0  0  0  0
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 15 16  1  0  0  0  0
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M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    3.8306   -2.1299    3.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.3805    3.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -2.9010    2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -4.0963    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -4.7765    2.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -4.6128    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -3.9468    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.7686    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.0500    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.8131   -0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3308   -3.1628   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -2.0280   -2.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5967   -2.5535   -4.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.1720   -2.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9433    0.0139   -3.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.7920   -4.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.8607   -5.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    0.6267   -4.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -0.8139   -1.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3438   -0.3385   -1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.0238   -0.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3665   -1.0013    2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3723    2.0349    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    1.4665    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5432    3.0964   -0.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1004    3.0685   -2.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7621    2.0850   -0.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1849    1.9179   -4.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    2.8270   -4.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4018   -0.0113   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    0.1571   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -1.6842    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -2.2462   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.6609    3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.5280    4.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.5617    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.4603    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    2.1079    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    2.7308    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    3.7016    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    3.9363   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.9224   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    1.4102   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    3.6702   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    1.2362    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    1.8216    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    3.8550    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.2720    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    2.5193    3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    4.5115    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 38 39  1  0
 14 19  1  0
  6  7  1  0
 19 21  1  0
  7  8  2  0
 21 10  1  0
  8 23  1  0
 10 11  1  0
 23  3  2  0
 11 12  1  0
  3  4  1  0
  4  6  2  0
 12 14  1  0
 23 24  1  0
 10  9  1  0
 24 26  1  0
 26 27  1  0
  3  2  1  0
  4  5  1  0
 24 25  2  0
 35 44  1  0
 44 42  1  0
 28 27  1  0
 42 40  1  0
 28 33  2  0
 40 37  1  0
 33 32  1  0
 37 36  1  0
 32 31  2  0
 36 35  1  0
 31 30  1  0
 30 29  2  0
 29 28  1  0
 33 34  1  0
  8  9  1  0
 40 41  1  0
  2  1  1  0
 42 43  1  0
 15 16  1  0
 44 45  1  0
 16 17  1  0
 16 18  2  0
 14 15  1  0
 12 13  1  0
 21 22  1  0
 37 38  1  0
 35 34  1  0
 22 64  1  0
 14 57  1  6
 10 52  1  1
 13 54  1  0
 13 55  1  0
 13 56  1  0
 12 53  1  1
 21 63  1  1
 19 61  1  1
 20 62  1  0
 35 71  1  1
 40 76  1  1
 41 77  1  0
 42 78  1  6
 43 79  1  0
 44 80  1  1
 45 81  1  0
 38 73  1  0
 38 74  1  0
 37 72  1  6
 39 75  1  0
  6 50  1  0
  7 51  1  0
  5 49  1  0
 27 65  1  0
 27 66  1  0
 32 70  1  0
 31 69  1  0
 30 68  1  0
 29 67  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
M  END


  Mrv1652306212102323D          

 81 84  0  0  0  0            999 V2000
    3.8306   -2.1299    3.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.3805    3.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -2.9010    2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -4.0963    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -4.7765    2.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -4.6128    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -3.9468    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.7686    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.0500    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.8131   -0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3308   -3.1628   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -2.0280   -2.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5967   -2.5535   -4.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.1720   -2.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9433    0.0139   -3.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.7920   -4.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.8607   -5.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    0.6267   -4.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -0.8139   -1.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3438   -0.3385   -1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.0238   -0.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1350   -2.8732   -1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.2518    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -1.0013    2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -0.0121    2.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.1782    2.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -0.1005    3.5496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6331    0.5256    2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.1718    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970    0.7477    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972    1.6786    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    2.0349    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    1.4665    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    1.7325    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    3.1184    1.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4968    3.6983    0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    3.0964   -0.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1219    2.2758   -1.6626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1004    3.0685   -2.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    2.2486    0.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7621    2.0850   -0.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    2.9260    1.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7844    2.1009    2.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    3.2139    2.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7372    4.5190    2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.8875    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -2.9821    4.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.2661    4.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -5.6281    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -5.5310    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -4.3675   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -3.7537   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -1.4173   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -1.7403   -4.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -3.1940   -4.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -3.1722   -3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.7130   -3.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    1.9179   -4.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    2.8270   -4.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    1.6320   -6.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -0.0113   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    0.1571   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -1.6842    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -2.2462   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.6609    3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.5280    4.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.5617    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.4603    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    2.1079    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    2.7308    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    3.7016    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    3.9363   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.9224   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    1.4102   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    3.6702   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    1.2362    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    1.8216    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    3.8550    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.2720    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    2.5193    3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    4.5115    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 38 39  1  0  0  0  0
 14 19  1  0  0  0  0
  6  7  1  0  0  0  0
 19 21  1  0  0  0  0
  7  8  2  0  0  0  0
 21 10  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23  3  2  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
 12 14  1  0  0  0  0
 23 24  1  0  0  0  0
 10  9  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  2  0  0  0  0
 35 44  1  0  0  0  0
 44 42  1  0  0  0  0
 28 27  1  0  0  0  0
 42 40  1  0  0  0  0
 28 33  2  0  0  0  0
 40 37  1  0  0  0  0
 33 32  1  0  0  0  0
 37 36  1  0  0  0  0
 32 31  2  0  0  0  0
 36 35  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  2  0  0  0  0
 29 28  1  0  0  0  0
 33 34  1  0  0  0  0
  8  9  1  0  0  0  0
 40 41  1  0  0  0  0
  2  1  1  0  0  0  0
 42 43  1  0  0  0  0
 15 16  1  0  0  0  0
 44 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 21 22  1  0  0  0  0
 37 38  1  0  0  0  0
 35 34  1  0  0  0  0
 22 64  1  0  0  0  0
 14 57  1  6  0  0  0
 10 52  1  1  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 12 53  1  1  0  0  0
 21 63  1  1  0  0  0
 19 61  1  1  0  0  0
 20 62  1  0  0  0  0
 35 71  1  1  0  0  0
 40 76  1  1  0  0  0
 41 77  1  0  0  0  0
 42 78  1  6  0  0  0
 43 79  1  0  0  0  0
 44 80  1  1  0  0  0
 45 81  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 37 72  1  6  0  0  0
 39 75  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  5 49  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 32 70  1  0  0  0  0
 31 69  1  0  0  0  0
 30 68  1  0  0  0  0
 29 67  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(C(=O)OC([H])([H])C2=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C([H])C([H])=C2[H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O16/c1-12-25(42-13(2)31)22(35)24(37)28(41-12)44-17-9-8-15(32)26(39-3)19(17)27(38)40-11-14-6-4-5-7-16(14)43-29-23(36)21(34)20(33)18(10-30)45-29/h4-9,12,18,20-25,28-30,32-37H,10-11H2,1-3H3/t12-,18+,20+,21-,22-,23+,24+,25-,28-,29+/m0/s1

> <INCHI_KEY>
LACIILNCPNBONJ-MUMSVXQZSA-N

> <FORMULA>
C29H36O16

> <MOLECULAR_WEIGHT>
640.591

> <EXACT_MASS>
640.200335079

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.64745202363322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 6-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-2-methoxybenzoate

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.41527214300000015

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.932867657053652

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.102190720435155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344897183

> <JCHEM_POLAR_SURFACE_AREA>
240.35999999999993

> <JCHEM_REFRACTIVITY>
146.99840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 6-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-2-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    3.8306   -2.1299    3.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.3805    3.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -2.9010    2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -4.0963    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -4.7765    2.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -4.6128    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -3.9468    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.7686    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.0500    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.8131   -0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3308   -3.1628   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -2.0280   -2.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5967   -2.5535   -4.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.1720   -2.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9433    0.0139   -3.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.7920   -4.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.8607   -5.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    0.6267   -4.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -0.8139   -1.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3438   -0.3385   -1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1350   -2.8732   -1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3665   -1.0013    2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -0.0121    2.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.1782    2.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -0.1005    3.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.5256    2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.1718    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970    0.7477    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972    1.6786    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    2.0349    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    1.4665    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    1.7325    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    3.1184    1.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4968    3.6983    0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    3.0964   -0.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1219    2.2758   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    3.0685   -2.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    2.2486    0.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7621    2.0850   -0.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    2.9260    1.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7844    2.1009    2.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    3.2139    2.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7372    4.5190    2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.8875    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -2.9821    4.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.2661    4.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -5.6281    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -5.5310    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -4.3675   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -3.7537   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -1.4173   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -1.7403   -4.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -3.1940   -4.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -3.1722   -3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.7130   -3.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    1.9179   -4.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    2.8270   -4.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    1.6320   -6.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -0.0113   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    0.1571   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -1.6842    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -2.2462   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.6609    3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.5280    4.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.5617    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.4603    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    2.1079    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    2.7308    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    3.7016    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    3.9363   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.9224   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    1.4102   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    3.6702   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    1.2362    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    1.8216    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    3.8550    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.2720    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    2.5193    3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    4.5115    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 38 39  1  0
 14 19  1  0
  6  7  1  0
 19 21  1  0
  7  8  2  0
 21 10  1  0
  8 23  1  0
 10 11  1  0
 23  3  2  0
 11 12  1  0
  3  4  1  0
  4  6  2  0
 12 14  1  0
 23 24  1  0
 10  9  1  0
 24 26  1  0
 26 27  1  0
  3  2  1  0
  4  5  1  0
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 35 44  1  0
 44 42  1  0
 28 27  1  0
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 40 37  1  0
 33 32  1  0
 37 36  1  0
 32 31  2  0
 36 35  1  0
 31 30  1  0
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 29 28  1  0
 33 34  1  0
  8  9  1  0
 40 41  1  0
  2  1  1  0
 42 43  1  0
 15 16  1  0
 44 45  1  0
 16 17  1  0
 16 18  2  0
 14 15  1  0
 12 13  1  0
 21 22  1  0
 37 38  1  0
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 14 57  1  6
 10 52  1  1
 13 54  1  0
 13 55  1  0
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 12 53  1  1
 21 63  1  1
 19 61  1  1
 20 62  1  0
 35 71  1  1
 40 76  1  1
 41 77  1  0
 42 78  1  6
 43 79  1  0
 44 80  1  1
 45 81  1  0
 38 73  1  0
 38 74  1  0
 37 72  1  6
 39 75  1  0
  6 50  1  0
  7 51  1  0
  5 49  1  0
 27 65  1  0
 27 66  1  0
 32 70  1  0
 31 69  1  0
 30 68  1  0
 29 67  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.831  -2.130   3.636  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.426  -2.381   3.669  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.944  -2.901   2.494  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.421  -4.096   1.947  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.434  -4.777   2.563  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.859  -4.613   0.782  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.798  -3.947   0.162  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.277  -2.769   0.709  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.733  -2.050   0.120  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.735  -2.813  -0.572  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.331  -3.163  -1.903  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.108  -2.028  -2.735  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.597  -2.554  -4.076  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.375  -1.172  -2.917  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.943   0.014  -3.640  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.885   0.792  -4.225  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.263   1.861  -5.070  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.092   0.627  -4.102  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.985  -0.814  -1.545  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.344  -0.339  -1.664  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.053  -2.024  -0.604  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.135  -2.873  -1.038  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.861  -2.252   1.879  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.367  -1.001   2.480  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.064  -0.012   2.655  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.929  -1.178   2.833  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.540  -0.101   3.550  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.633   0.526   2.721  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.972   0.172   2.948  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.997   0.748   2.195  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.697   1.679   1.203  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.372   2.035   0.960  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.349   1.466   1.720  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.039   1.732   1.438  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.680   3.118   1.544  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.497   3.698   0.246  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.543   3.096  -0.551  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.122   2.276  -1.663  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.100   3.068  -2.342  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.556   2.249   0.230  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.762   2.085  -0.526  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.868   2.926   1.563  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.784   2.101   2.308  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.608   3.214   2.394  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.737   4.519   2.988  0.00  0.00           O+0
HETATM   46  H   UNK     0       4.195  -1.888   2.631  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.377  -2.982   4.051  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.027  -1.266   4.279  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.570  -5.628   2.116  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.232  -5.531   0.336  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.406  -4.367  -0.760  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.928  -3.754  -0.039  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.303  -1.417  -2.305  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.341  -1.740  -4.761  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.346  -3.194  -4.555  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.295  -3.172  -3.926  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.113  -1.713  -3.524  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.185   1.918  -4.895  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.704   2.827  -4.812  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.435   1.632  -6.124  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.402  -0.011  -1.086  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.429   0.157  -2.506  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.314  -1.684   0.405  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.865  -2.246  -1.228  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.827   0.661   3.886  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.965  -0.528   4.465  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.227  -0.562   3.710  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.030   0.460   2.373  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.495   2.108   0.602  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.148   2.731   0.157  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.464   3.702   2.044  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.059   3.936  -1.033  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.608   1.922  -2.397  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.644   1.410  -1.248  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.463   3.670  -1.662  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.177   1.236   0.400  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.446   1.822   0.123  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.419   3.855   1.370  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.301   1.272   2.537  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.534   2.519   3.238  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.571   4.511   3.494  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3   23    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   49                                                       
CONECT    6    7    4   50                                                  
CONECT    7    6    8   51                                                  
CONECT    8    7   23    9                                                  
CONECT    9   10    8                                                       
CONECT   10   21   11    9   52                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13   53                                             
CONECT   13   12   54   55   56                                             
CONECT   14   19   12   15   57                                             
CONECT   15   16   14                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   58   59   60                                             
CONECT   18   16                                                            
CONECT   19   20   14   21   61                                             
CONECT   20   19   62                                                       
CONECT   21   19   10   22   63                                             
CONECT   22   21   64                                                       
CONECT   23    8    3   24                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   65   66                                             
CONECT   28   27   33   29                                                  
CONECT   29   30   28   67                                                  
CONECT   30   31   29   68                                                  
CONECT   31   32   30   69                                                  
CONECT   32   33   31   70                                                  
CONECT   33   28   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   44   36   34   71                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   72                                             
CONECT   38   39   37   73   74                                             
CONECT   39   38   75                                                       
CONECT   40   42   37   41   76                                             
CONECT   41   40   77                                                       
CONECT   42   44   40   43   78                                             
CONECT   43   42   79                                                       
CONECT   44   35   42   45   80                                             
CONECT   45   44   81                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   35                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
    3.8306   -2.1299    3.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.3805    3.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -2.9010    2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -4.0963    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -4.7765    2.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -4.6128    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -3.9468    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.7686    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.0500    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -2.8131   -0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3308   -3.1628   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -2.0280   -2.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5967   -2.5535   -4.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.1720   -2.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9433    0.0139   -3.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.7920   -4.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.8607   -5.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    0.6267   -4.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -0.8139   -1.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3438   -0.3385   -1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.0238   -0.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1350   -2.8732   -1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.2518    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -1.0013    2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -0.0121    2.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.1782    2.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -0.1005    3.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.5256    2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.1718    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970    0.7477    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972    1.6786    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    2.0349    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    1.4665    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    1.7325    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    3.1184    1.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4968    3.6983    0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    3.0964   -0.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1219    2.2758   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    3.0685   -2.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7621    2.0850   -0.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    2.9260    1.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7844    2.1009    2.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    3.2139    2.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7372    4.5190    2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.8875    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -2.9821    4.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.2661    4.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -5.6281    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2267   -0.5617    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4641    3.7016    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    3.9363   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.9224   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    1.4102   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    3.6702   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4457    1.8216    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3006    1.2720    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    2.5193    3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    4.5115    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₆

Average Mass

640.5910 Da

Monoisotopic Mass

640.20034 Da

IUPAC Name

(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 6-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-2-methoxybenzoate

Traditional Name

(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 6-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-2-methoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(C(=O)OC([H])([H])C2=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C([H])C([H])=C2[H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O16/c1-12-25(42-13(2)31)22(35)24(37)28(41-12)44-17-9-8-15(32)26(39-3)19(17)27(38)40-11-14-6-4-5-7-16(14)43-29-23(36)21(34)20(33)18(10-30)45-29/h4-9,12,18,20-25,28-30,32-37H,10-11H2,1-3H3/t12-,18+,20+,21-,22-,23+,24+,25-,28-,29+/m0/s1

InChI Key

LACIILNCPNBONJ-MUMSVXQZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Disporum viridescens	JEOL database	Cho, N., et al, J. Nat. Prod. 76, 2291 (2013)

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
O-glycosyl compound
M-hydroxybenzoic acid ester
O-methoxybenzoic acid or derivatives
Benzoate ester
Benzyloxycarbonyl
Methoxyphenol
4-alkoxyphenol
Benzoic acid or derivatives
Methoxybenzene
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Alkyl aryl ether
Sugar acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
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	0.32	ALOGPS
logP	-0.42	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	240.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	147 m³·mol⁻¹	ChemAxon
Polarizability	60.65 Å³	ChemAxon
Number of Rings	4	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

31129908

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76320897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cho, N., et al. (2013). Cho, N., et al, J. Nat. Prod. 76, 2291 (2013). J. Nat. Prod..

Showing NP-Card for 2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+ (NP0043030)

MOL for NP0043030 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+)

3D MOL for NP0043030 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+)

3D SDF for NP0043030 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+)

3D-SDF for NP0043030 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+)

PDB for NP0043030 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+)

3D PDB for NP0043030 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+)

SMILES for NP0043030 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+)

INCHI for NP0043030 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+)

Structure for NP0043030 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+)

3D Structure for NP0043030 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-(4'-O-acetyl)-rhamnopyranosyl+)