NP-MRD: Showing NP-Card for sucrose diester of 4,4'-dimethoxy-beta-truxinic acid (NP0028635)

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Record Information

Version

2.0

Created at

2021-06-19 20:28:10 UTC

Updated at

2021-06-29 23:55:32 UTC

NP-MRD ID

NP0028635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sucrose diester of 4,4'-dimethoxy-beta-truxinic acid

Provided By

JEOL Database JEOL Logo

Description

sucrose diester of 4,4'-dimethoxy-beta-truxinic acid is found in Avena sativa L. sucrose diester of 4,4'-dimethoxy-beta-truxinic acid was first documented in 2001 (Dimberg, L. H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122283D          

 87 92  0  0  0  0            999 V2000
    2.4220   -2.6733    3.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -2.9945    2.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -2.1807    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -1.0903    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -0.2902    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.9537   -0.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7204    1.8217   -1.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7118    1.4470   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.3696   -3.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    1.2669   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    1.1815   -2.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9780    2.5421   -3.4451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7473    2.4384   -4.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    3.2964   -2.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9435    4.4153   -1.6644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5464    4.0932   -1.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    3.4505   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    3.2059    0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    3.0553   -0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9745    2.2670    0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4848    2.5671    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    3.2401    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    3.4726    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    3.0233    2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    3.2589    2.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297    2.3401    2.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    1.9415    4.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    1.0854    4.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    2.1297    2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    2.3375   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    1.0028   -1.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1484    0.3683   -2.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5904    1.0015   -3.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    0.1782   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    0.1861    0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2612   -0.7757    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -2.1187    0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9942   -3.0481    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5999   -4.3745   -0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -2.5292    1.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4012   -3.8533    1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -1.5385    1.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1506   -1.8855    2.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.0960    1.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2016    0.8007    1.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.6634   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -1.7577   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -2.5004    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -3.5646    0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -1.6683    4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -2.7869    3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -3.3846    4.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.8148    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    0.5986    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    1.9386   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    0.3410   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    3.0767   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    1.9651   -4.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    3.7406   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    4.6922   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    5.3065   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.9485   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    2.3204    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    3.5938   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    3.9947    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.8520    3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    0.7882    5.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    0.1743    4.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    1.6120    5.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.6091    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -0.6897   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    0.4328   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    0.5777   -3.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    1.1696    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -2.2061   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -3.0729    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -2.6770   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -4.6911    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -2.5512    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -3.8459    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -1.6452    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -2.8600    2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.0366    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.6719    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -0.0940   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591   -2.0230   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -3.9279    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  2  0  0  0  0
 35 44  1  0  0  0  0
 47 46  1  0  0  0  0
 44 42  1  0  0  0  0
 46  5  2  0  0  0  0
 42 40  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
 40 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 40 41  1  0  0  0  0
 23 24  2  0  0  0  0
 42 43  1  0  0  0  0
 24 26  1  0  0  0  0
 44 45  1  0  0  0  0
 26 29  2  0  0  0  0
 29 21  1  0  0  0  0
 11 12  1  0  0  0  0
  7  6  1  0  0  0  0
 12 14  1  0  0  0  0
 14 30  1  0  0  0  0
  6 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19  7  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  1  0  0  0  0
 31 11  1  0  0  0  0
 19 17  1  0  0  0  0
 31 32  1  0  0  0  0
 17 18  2  0  0  0  0
 31 34  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 17 16  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
 32 33  1  0  0  0  0
 14 15  1  0  0  0  0
 48 49  1  0  0  0  0
 14 59  1  6  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  3 48  1  0  0  0  0
 26 27  1  0  0  0  0
 38 39  1  0  0  0  0
 27 28  1  0  0  0  0
  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
 37 38  1  0  0  0  0
 35 34  1  0  0  0  0
 35 74  1  1  0  0  0
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 11 56  1  6  0  0  0
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 32 71  1  0  0  0  0
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 13 58  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 47 86  1  0  0  0  0
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  4 53  1  0  0  0  0
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 22 64  1  0  0  0  0
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 29 70  1  0  0  0  0
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 33 73  1  0  0  0  0
 49 87  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
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 25 66  1  0  0  0  0
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 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
M  END

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
    2.4220   -2.6733    3.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -2.9945    2.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -2.1807    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -1.0903    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -0.2902    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.9537   -0.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7204    1.8217   -1.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7118    1.4470   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.3696   -3.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    1.2669   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    1.1815   -2.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9780    2.5421   -3.4451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7473    2.4384   -4.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    3.2964   -2.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9435    4.4153   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    4.0932   -1.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    3.4505   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    3.2059    0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    3.0553   -0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9745    2.2670    0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4848    2.5671    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    3.2401    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    3.4726    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    3.0233    2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    3.2589    2.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297    2.3401    2.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    1.9415    4.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    1.0854    4.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    2.1297    2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    2.3375   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    1.0028   -1.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1484    0.3683   -2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    1.0015   -3.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    0.1782   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    0.1861    0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2612   -0.7757    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -2.1187    0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9942   -3.0481    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -4.3745   -0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -2.5292    1.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4012   -3.8533    1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -1.5385    1.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1506   -1.8855    2.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.0960    1.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2016    0.8007    1.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.6634   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -1.7577   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -2.5004    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -3.5646    0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -1.6683    4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -2.7869    3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -3.3846    4.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.8148    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    0.5986    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    1.9386   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    0.3410   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    3.0767   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    1.9651   -4.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    3.7406   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    4.6922   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    5.3065   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.9485   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    2.3204    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    3.5938   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    3.9947    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.8520    3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    0.7882    5.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    0.1743    4.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    1.6120    5.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.6091    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -0.6897   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    0.4328   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    0.5777   -3.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    1.1696    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -2.2061   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -3.0729    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -2.6770   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -4.6911    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -2.5512    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -3.8459    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -1.6452    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -2.8600    2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.0366    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.6719    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -0.0940   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591   -2.0230   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -3.9279    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  2  0
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 47 46  1  0
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 42 40  1  0
  5  4  1  0
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 40 37  1  0
 37 36  1  0
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 21 22  2  0
 22 23  1  0
 40 41  1  0
 23 24  2  0
 42 43  1  0
 24 26  1  0
 44 45  1  0
 26 29  2  0
 29 21  1  0
 11 12  1  0
  7  6  1  0
 12 14  1  0
 14 30  1  0
  6 20  1  0
 20 19  1  0
 19  7  1  0
 30 31  1  0
  7  8  1  0
 31 11  1  0
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 17 18  2  0
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 17 16  1  0
 15 16  1  0
 12 13  1  0
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 24 25  1  0
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 26 27  1  0
 38 39  1  0
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 20 21  1  0
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 11 56  1  6
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 25 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
M  END


  Mrv1652306192122283D          

 87 92  0  0  0  0            999 V2000
    2.4220   -2.6733    3.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -2.9945    2.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -2.1807    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -1.0903    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -0.2902    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.9537   -0.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7204    1.8217   -1.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7118    1.4470   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.3696   -3.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    1.2669   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    1.1815   -2.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9780    2.5421   -3.4451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7473    2.4384   -4.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    3.2964   -2.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9745    2.2670    0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4848    2.5671    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    3.2401    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    3.4726    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7414    1.9415    4.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    1.0854    4.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    2.1297    2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4012   -3.8533    1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3172   -0.0960    1.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2016    0.8007    1.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.6634   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -1.7577   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -2.5004    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -3.5646    0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4909    0.7882    5.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0224    1.6120    5.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.6091    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
 31 11  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 17 16  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
 32 33  1  0  0  0  0
 14 15  1  0  0  0  0
 48 49  1  0  0  0  0
 14 59  1  6  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  3 48  1  0  0  0  0
 26 27  1  0  0  0  0
 38 39  1  0  0  0  0
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  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
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 45 84  1  0  0  0  0
 38 76  1  0  0  0  0
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 37 75  1  6  0  0  0
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 32 71  1  0  0  0  0
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 13 58  1  0  0  0  0
 15 60  1  0  0  0  0
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 47 86  1  0  0  0  0
 46 85  1  0  0  0  0
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  6 54  1  1  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 29 70  1  0  0  0  0
 20 63  1  1  0  0  0
  7 55  1  6  0  0  0
 19 62  1  6  0  0  0
 33 73  1  0  0  0  0
 49 87  1  0  0  0  0
  1 50  1  0  0  0  0
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 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])[C@]([H])(C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])[C@@]2([H])C(=O)O[C@]3([H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]3(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])([H])O[H])C([H])([H])OC(=O)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-10-19-25(38)28(47-30(23)42)32(11-34,48-19)49-31-27(40)26(39)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3/t18-,19+,20-,21+,22+,23-,24-,25+,26+,27-,28-,31-,32-/m1/s1

> <INCHI_KEY>
FIINVZDKAJHGEM-DXQFWAQWSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.639

> <EXACT_MASS>
694.210899764

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.68272484407771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5S,6R,7S,11S,13R,14S)-14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecane-3,8-dione

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-1.0569560643333322

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.237863809475053

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.638692402154387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849128024266

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
158.84890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5S,6R,7S,11S,13R,14S)-14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecane-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
    2.4220   -2.6733    3.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -2.9945    2.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -2.1807    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -1.0903    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -0.2902    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.9537   -0.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7204    1.8217   -1.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7118    1.4470   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.3696   -3.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    1.2669   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    1.1815   -2.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9780    2.5421   -3.4451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7473    2.4384   -4.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    3.2964   -2.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9435    4.4153   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    4.0932   -1.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    3.4505   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    3.2059    0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    3.0553   -0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9745    2.2670    0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4848    2.5671    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    3.2401    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    3.4726    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    3.0233    2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    3.2589    2.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297    2.3401    2.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    1.9415    4.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    1.0854    4.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    2.1297    2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    2.3375   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    1.0028   -1.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1484    0.3683   -2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    1.0015   -3.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    0.1782   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    0.1861    0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2612   -0.7757    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -2.1187    0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9942   -3.0481    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -4.3745   -0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -2.5292    1.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4012   -3.8533    1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -1.5385    1.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1506   -1.8855    2.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.0960    1.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2016    0.8007    1.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.6634   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -1.7577   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -2.5004    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -3.5646    0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -1.6683    4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -2.7869    3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -3.3846    4.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.8148    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    0.5986    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    1.9386   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    0.3410   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    3.0767   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    1.9651   -4.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    3.7406   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    4.6922   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    5.3065   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.9485   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    2.3204    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    3.5938   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    3.9947    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.8520    3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    0.7882    5.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    0.1743    4.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    1.6120    5.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.6091    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -0.6897   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    0.4328   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    0.5777   -3.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    1.1696    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -2.2061   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -3.0729    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -2.6770   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -4.6911    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -2.5512    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -3.8459    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -1.6452    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -2.8600    2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.0366    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.6719    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -0.0940   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591   -2.0230   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -3.9279    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  2  0
 35 44  1  0
 47 46  1  0
 44 42  1  0
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 42 40  1  0
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  4  3  2  0
 40 37  1  0
 37 36  1  0
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 15 16  1  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.422  -2.673   3.620  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.375  -2.994   2.613  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.396  -2.181   1.510  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.557  -1.090   1.271  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.669  -0.290   0.106  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.699   0.954  -0.087  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.720   1.822  -1.382  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.712   1.447  -2.507  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.940   1.370  -3.707  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.517   1.267  -1.975  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.703   1.182  -2.811  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.978   2.542  -3.445  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.747   2.438  -4.645  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.748   3.296  -2.353  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.944   4.415  -1.664  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.546   4.093  -1.512  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.155   3.450  -0.372  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.919   3.206   0.558  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.358   3.055  -0.476  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.974   2.267   0.725  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.485   2.567   1.192  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.437   3.240   0.398  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.740   3.473   0.842  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.122   3.023   2.095  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.404   3.259   2.507  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.230   2.340   2.920  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.741   1.942   4.128  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.918   1.085   4.912  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.925   2.130   2.466  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.175   2.337  -1.359  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.878   1.003  -1.813  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.148   0.368  -2.442  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.590   1.002  -3.643  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.406   0.178  -0.729  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.207   0.186   0.449  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.261  -0.776   0.348  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.784  -2.119   0.205  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.994  -3.048   0.032  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.600  -4.375  -0.298  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.940  -2.529   1.418  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.401  -3.853   1.273  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.794  -1.539   1.653  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.151  -1.886   2.894  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.317  -0.096   1.690  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.202   0.801   1.791  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.659  -0.663  -0.824  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.499  -1.758  -0.606  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.361  -2.500   0.556  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.199  -3.565   0.749  0.00  0.00           O+0
HETATM   50  H   UNK     0       2.590  -1.668   4.021  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.402  -2.787   3.242  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.553  -3.385   4.442  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.783  -0.815   1.986  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.677   0.599   0.113  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.727   1.939  -1.808  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.603   0.341  -3.505  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.070   3.077  -3.735  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.582   1.965  -4.434  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.667   3.741  -2.753  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.384   4.692  -0.700  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.967   5.306  -2.301  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.936   3.949  -0.749  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.327   2.320   1.613  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.173   3.594  -0.595  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.454   3.995   0.212  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.460   2.852   3.394  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.491   0.788   5.795  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.655   0.174   4.363  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.022   1.612   5.258  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.201   1.609   3.088  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.970  -0.690  -2.662  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.982   0.433  -1.736  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.439   0.578  -3.878  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.664   1.170   0.597  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.177  -2.206  -0.705  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.609  -3.073   0.938  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.637  -2.677  -0.774  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.024  -4.691   0.428  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.570  -2.551   2.316  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.782  -3.846   0.517  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.022  -1.645   0.881  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.092  -2.860   2.906  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.915   0.037   2.600  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.453   1.672   1.415  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.794  -0.094  -1.741  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.259  -2.023  -1.335  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.944  -3.928   1.619  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   48                                                  
CONECT    4    5    3   53                                                  
CONECT    5   46    4    6                                                  
CONECT    6    7   20    5   54                                             
CONECT    7    6   19    8   55                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   12   31   10   56                                             
CONECT   12   11   14   13   57                                             
CONECT   13   12   58                                                       
CONECT   14   12   30   15   59                                             
CONECT   15   16   14   60   61                                             
CONECT   16   17   15                                                       
CONECT   17   19   18   16                                                  
CONECT   18   17                                                            
CONECT   19   20    7   17   62                                             
CONECT   20    6   19   21   63                                             
CONECT   21   22   29   20                                                  
CONECT   22   21   23   64                                                  
CONECT   23   22   24   65                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   66                                                       
CONECT   26   24   29   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   67   68   69                                             
CONECT   29   26   21   70                                                  
CONECT   30   14   31                                                       
CONECT   31   30   11   32   34                                             
CONECT   32   31   33   71   72                                             
CONECT   33   32   73                                                       
CONECT   34   31   35                                                       
CONECT   35   44   36   34   74                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   75                                             
CONECT   38   39   37   76   77                                             
CONECT   39   38   78                                                       
CONECT   40   42   37   41   79                                             
CONECT   41   40   80                                                       
CONECT   42   44   40   43   81                                             
CONECT   43   42   82                                                       
CONECT   44   35   42   45   83                                             
CONECT   45   44   84                                                       
CONECT   46   47    5   85                                                  
CONECT   47   48   46   86                                                  
CONECT   48   47   49    3                                                  
CONECT   49   48   87                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    4                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   46                                                            
CONECT   86   47                                                            
CONECT   87   49                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  184    0
END

RDKit          3D

87 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₇

Average Mass

694.6390 Da

Monoisotopic Mass

694.21090 Da

IUPAC Name

(1R,4R,5S,6R,7S,11S,13R,14S)-14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecane-3,8-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])[C@]([H])(C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])[C@@]2([H])C(=O)O[C@]3([H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]3(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])([H])O[H])C([H])([H])OC(=O)[C@@]12[H]

InChI Identifier

InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-10-19-25(38)28(47-30(23)42)32(11-34,48-19)49-31-27(40)26(39)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3/t18-,19+,20-,21+,22+,23-,24-,25+,26+,27-,28-,31-,32-/m1/s1

InChI Key

FIINVZDKAJHGEM-DXQFWAQWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Avena sativa L.	JEOL database	Dimberg, L. H., et al, Phytochemistry 56, 843 (2001)

Chemical Taxonomy

Classification

Not classified

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	0.34	ALOGPS
logP	-1.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.85 m³·mol⁻¹	ChemAxon
Polarizability	66.68 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Dimberg, L. H., et al. (2001). Dimberg, L. H., et al, Phytochemistry 56, 843 (2001). Phytochem..

Showing NP-Card for sucrose diester of 4,4'-dimethoxy-beta-truxinic acid (NP0028635)

MOL for NP0028635 (sucrose diester of 4,4'-dimethoxy-beta-truxinic acid)

3D MOL for NP0028635 (sucrose diester of 4,4'-dimethoxy-beta-truxinic acid)

3D SDF for NP0028635 (sucrose diester of 4,4'-dimethoxy-beta-truxinic acid)

3D-SDF for NP0028635 (sucrose diester of 4,4'-dimethoxy-beta-truxinic acid)

PDB for NP0028635 (sucrose diester of 4,4'-dimethoxy-beta-truxinic acid)

3D PDB for NP0028635 (sucrose diester of 4,4'-dimethoxy-beta-truxinic acid)

SMILES for NP0028635 (sucrose diester of 4,4'-dimethoxy-beta-truxinic acid)

INCHI for NP0028635 (sucrose diester of 4,4'-dimethoxy-beta-truxinic acid)

Structure for NP0028635 (sucrose diester of 4,4'-dimethoxy-beta-truxinic acid)

3D Structure for NP0028635 (sucrose diester of 4,4'-dimethoxy-beta-truxinic acid)