NP-MRD: Showing NP-Card for pandaroside F (NP0039695)

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Record Information

Version

2.0

Created at

2021-06-20 22:03:10 UTC

Updated at

2021-06-30 00:13:10 UTC

NP-MRD ID

NP0039695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pandaroside F

Provided By

JEOL Database JEOL Logo

Description

PANDAROSIDE F belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. pandaroside F is found in Pandaros acanthifolium. pandaroside F was first documented in 2010 (Regalado, E. L., et al.). Based on a literature review very few articles have been published on PANDAROSIDE F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100033D          

111116  0  0  0  0            999 V2000
    2.6064    8.2990    8.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    8.0190    7.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2712    7.4271    7.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    7.1464    5.8245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9523    7.7998    4.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    5.7421    6.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    5.5354    6.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    4.5968    5.9597 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4845    4.1049    4.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7054    3.1949    4.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    3.4130    4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    2.4307    4.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    1.8340    5.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    2.0915    3.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    1.2879    4.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    2.8478    2.6399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6578    1.8482    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    1.6549    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    2.5083    0.9942 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3279    3.8958    1.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5401    3.8642    2.7865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1073    5.2781    3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    0.5991   -0.3640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6403    1.3604   -1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -0.1575   -0.3768 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9396   -1.2854   -1.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1989   -2.2965   -1.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1265   -3.1951   -2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -4.4300   -2.1564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0802   -5.3073   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -5.6676   -1.7851 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3877   -4.9077   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -4.1351   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -5.2316   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -5.6248   -3.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4071   -6.4979   -3.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -6.0763   -3.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1882   -6.1593   -5.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -7.1354   -5.9747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2349   -8.0448   -6.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -9.0447   -7.3833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3120   -8.4178   -8.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0444   -9.4070   -9.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -7.4486   -7.8436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0532   -6.7578   -8.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -6.4223   -6.9693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5812   -5.6375   -6.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -5.0628   -3.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513   -5.7372   -3.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.5823   -1.1982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5649   -0.4771   -0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9386    0.1729    0.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9477    1.0857    1.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4571    8.7808    7.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    8.9763    8.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    7.3838    8.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    8.9907    6.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    6.4836    8.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    8.1198    8.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    7.2425    7.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    7.0328    5.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    7.2019    4.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    8.8012    4.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    7.8836    5.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    4.9517    6.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    3.7984    6.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.9802    3.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    2.8746    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    3.7197    4.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.2965    4.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    1.1616    6.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    3.3865    2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    2.6563    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.9861    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    4.4300    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    4.4663    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    5.3173    3.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    5.5909    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    6.0250    3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.6909   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    2.0019   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    2.0118   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -0.5806    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    0.5267   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -1.8028   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -0.8712   -2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441   -2.8488   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -4.2513   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -6.7019   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -5.8733   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -4.6265   -3.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -6.6781   -4.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -7.0784   -3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -7.6950   -5.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -9.7151   -7.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -9.6617   -6.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -7.8745   -9.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -9.9664   -9.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -7.9962   -7.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -7.4582   -9.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -5.7229   -7.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -5.3282   -6.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -4.2637   -4.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -5.6796   -4.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -1.1937   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -2.3063   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.9808    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.5911    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.7416   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.4629    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    1.7914    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  1  0  0  0  0
  2  1  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 29 48  1  0  0  0  0
 48 37  1  0  0  0  0
 37 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 23 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 17  1  0  0  0  0
 26 27  1  0  0  0  0
 26 25  1  0  0  0  0
 50 51  1  0  0  0  0
 23 25  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 17 16  1  0  0  0  0
 20 19  1  0  0  0  0
 23 24  1  6  0  0  0
 20 21  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 21 22  1  1  0  0  0
 50 27  1  0  0  0  0
 48 49  1  0  0  0  0
 23 18  1  0  0  0  0
 27 28  1  0  0  0  0
 21 16  1  0  0  0  0
 46 47  1  0  0  0  0
 32 34  1  0  0  0  0
 39 46  1  0  0  0  0
  9 10  1  0  0  0  0
 16 14  1  0  0  0  0
 14 12  1  0  0  0  0
 12 11  2  0  0  0  0
 11 21  1  0  0  0  0
  9 11  1  0  0  0  0
 46 44  1  0  0  0  0
 16 72  1  1  0  0  0
  9  8  1  0  0  0  0
 51107  1  1  0  0  0
 44 42  1  0  0  0  0
 14 15  2  0  0  0  0
  8  6  1  0  0  0  0
 12 13  1  0  0  0  0
 42 41  1  0  0  0  0
  2  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  5  1  0  0  0  0
 41 40  1  0  0  0  0
 32 33  2  0  0  0  0
  4  2  1  0  0  0  0
  6  7  2  0  0  0  0
 39 38  1  0  0  0  0
 31 32  1  0  0  0  0
 29 28  1  0  0  0  0
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 47102  1  0  0  0  0
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 35 91  1  1  0  0  0
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 34 90  1  0  0  0  0
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  9 67  1  6  0  0  0
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  4 61  1  6  0  0  0
  2 57  1  6  0  0  0
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  1 55  1  0  0  0  0
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 52108  1  0  0  0  0
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  3 60  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  5 64  1  0  0  0  0
M  END

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
    2.6064    8.2990    8.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    8.0190    7.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2712    7.4271    7.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    7.1464    5.8245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9523    7.7998    4.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    5.7421    6.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    5.5354    6.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    4.5968    5.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    4.1049    4.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7054    3.1949    4.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    3.4130    4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    2.4307    4.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    1.8340    5.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    2.0915    3.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    1.2879    4.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    2.8478    2.6399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6578    1.8482    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    1.6549    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    2.5083    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    3.8958    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.8642    2.7865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1073    5.2781    3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    0.5991   -0.3640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6403    1.3604   -1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -0.1575   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -1.2854   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -2.2965   -1.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1265   -3.1951   -2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -4.4300   -2.1564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0802   -5.3073   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100033D          

111116  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0039695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C4=C(C([H])([H])C([H])([H])[C@@]3([H])C2([H])[H])[C@@]2([H])C(=O)C(O[H])=C([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O14/c1-16(2)18(4)23(40)13-17(3)25-28(43)29(44)26-21-8-7-19-14-20(9-11-38(19,5)22(21)10-12-39(25,26)6)51-37-32(47)33(31(46)34(53-37)35(48)49)52-36-30(45)27(42)24(41)15-50-36/h16-20,24,26-27,30-34,36-37,41-43,45-47H,7-15H2,1-6H3,(H,48,49)/t17-,18-,19+,20+,24-,26+,27+,30-,31+,32-,33+,34+,36+,37-,38+,39-/m1/s1

> <INCHI_KEY>
VFKROSWJOQFOCO-GZLBTCILSA-N

> <FORMULA>
C39H58O14

> <MOLECULAR_WEIGHT>
750.879

> <EXACT_MASS>
750.382656548

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
81.30710992642676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,5S,7S,11R,15S)-14-[(2R,5R)-5,6-dimethyl-4-oxoheptan-2-yl]-13-hydroxy-2,15-dimethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-5-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.3541953879999995

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.135448122808825

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4037093200432342

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52658066213482

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
187.75870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,5S,7S,11R,15S)-14-[(2R,5R)-5,6-dimethyl-4-oxoheptan-2-yl]-13-hydroxy-2,15-dimethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-5-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
    2.6064    8.2990    8.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    8.0190    7.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2712    7.4271    7.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    7.1464    5.8245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9523    7.7998    4.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    5.7421    6.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    5.5354    6.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    4.5968    5.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    4.1049    4.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7054    3.1949    4.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    3.4130    4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    2.4307    4.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    1.8340    5.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    2.0915    3.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    1.2879    4.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    2.8478    2.6399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6578    1.8482    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    1.6549    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    2.5083    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    3.8958    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.8642    2.7865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1073    5.2781    3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    0.5991   -0.3640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6403    1.3604   -1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -0.1575   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -1.2854   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -2.2965   -1.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1265   -3.1951   -2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -4.4300   -2.1564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0802   -5.3073   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -5.6676   -1.7851 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3877   -4.9077   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -4.1351   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -5.2316   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -5.6248   -3.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4071   -6.4979   -3.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -6.0763   -3.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1882   -6.1593   -5.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -7.1354   -5.9747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2349   -8.0448   -6.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -9.0447   -7.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120   -8.4178   -8.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0444   -9.4070   -9.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -7.4486   -7.8436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0532   -6.7578   -8.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -6.4223   -6.9693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5812   -5.6375   -6.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -5.0628   -3.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513   -5.7372   -3.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.5823   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -0.4771   -0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9386    0.1729    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    1.0857    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    8.7808    7.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    8.9763    8.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    7.3838    8.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    8.9907    6.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    6.4836    8.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    8.1198    8.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    7.2425    7.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    7.0328    5.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    7.2019    4.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    8.8012    4.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    7.8836    5.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    4.9517    6.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    3.7984    6.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.9802    3.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    2.8746    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    3.7197    4.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.2965    4.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    1.1616    6.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    3.3865    2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    2.6563    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.9861    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    4.4300    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    4.4663    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    5.3173    3.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    5.5909    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    6.0250    3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.6909   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5214    2.0118   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -0.5806    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    0.5267   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9191   -0.8712   -2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6855   -7.8745   -9.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -9.9664   -9.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -7.9962   -7.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -7.4582   -9.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -5.7229   -7.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -5.3282   -6.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -4.2637   -4.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -5.6796   -4.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -1.1937   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -2.3063   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.9808    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.5911    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.7416   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.4629    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    1.7914    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       2.606   8.299   8.025  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.471   8.019   7.037  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.271   7.427   7.784  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.876   7.146   5.824  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.952   7.800   4.956  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.335   5.742   6.223  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.446   5.535   6.713  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.374   4.597   5.960  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.484   4.105   4.506  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.705   3.195   4.328  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.216   3.413   4.042  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.417   2.431   4.692  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.070   1.834   5.865  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.643   2.091   3.952  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.450   1.288   4.403  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.725   2.848   2.640  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.658   1.848   1.493  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.538   1.655   0.757  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.686   2.508   0.994  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.328   3.896   1.518  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.540   3.864   2.787  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.107   5.278   3.039  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.459   0.599  -0.364  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.640   1.360  -1.702  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.897  -0.158  -0.377  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.940  -1.285  -1.410  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.199  -2.297  -1.240  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.127  -3.195  -2.354  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.819  -4.430  -2.156  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.080  -5.307  -1.306  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.215  -5.668  -1.785  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.388  -4.908  -1.145  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.295  -4.135  -0.201  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.596  -5.232  -1.681  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.337  -5.625  -3.313  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.407  -6.498  -3.731  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.010  -6.076  -3.916  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.188  -6.159  -5.340  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.646  -7.135  -5.975  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.235  -8.045  -6.643  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.458  -9.045  -7.383  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.312  -8.418  -8.483  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.044  -9.407  -9.208  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.305  -7.449  -7.844  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.053  -6.758  -8.856  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.586  -6.422  -6.969  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.581  -5.638  -6.281  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.082  -5.063  -3.550  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.351  -5.737  -3.583  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.559  -1.582  -1.198  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.565  -0.477  -0.135  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.939   0.173   0.016  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.948   1.086   1.243  0.00  0.00           C+0
HETATM   54  H   UNK     0       3.457   8.781   7.534  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.265   8.976   8.815  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.960   7.384   8.509  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.146   8.991   6.639  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.527   6.484   8.277  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.082   8.120   8.556  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.563   7.242   7.099  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.990   7.033   5.185  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.131   7.202   4.055  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.644   8.801   4.639  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.911   7.884   5.478  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.362   4.952   6.187  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.594   3.798   6.678  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.650   4.980   3.867  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.812   2.875   3.287  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.627   3.720   4.599  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.637   2.297   4.951  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.764   1.162   6.026  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.680   3.386   2.606  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.238   2.656   0.060  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.359   1.986   1.683  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.214   4.430   0.724  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.250   4.466   1.681  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.699   5.317   3.961  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.759   5.591   2.215  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.310   6.025   3.125  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.750   0.691  -2.559  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.223   2.002  -1.914  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.521   2.012  -1.688  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.094  -0.581   0.618  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.727   0.527  -0.590  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.904  -1.803  -1.343  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.919  -0.871  -2.426  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.044  -2.849  -0.305  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.785  -4.251  -1.674  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.362  -6.702  -1.445  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.522  -5.873  -2.430  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.606  -4.627  -3.680  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.227  -6.678  -4.681  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.222  -7.078  -3.530  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.236  -7.695  -5.238  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.285  -9.715  -7.829  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.062  -9.662  -6.706  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.686  -7.875  -9.200  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.398  -9.966  -9.676  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.050  -7.996  -7.251  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.371  -7.458  -9.462  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.015  -5.723  -7.593  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.179  -5.328  -6.996  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.136  -4.264  -4.300  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.653  -5.680  -4.518  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.816  -1.194  -2.190  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.347  -2.306  -0.964  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.351  -0.981   0.822  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.716  -0.591   0.136  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.206   0.742  -0.881  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.161   0.463   2.120  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.781   1.791   1.145  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3    4   57                                             
CONECT    3    2   58   59   60                                             
CONECT    4    6    5    2   61                                             
CONECT    5    4   62   63   64                                             
CONECT    6    8    4    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6   65   66                                             
CONECT    9   10   11    8   67                                             
CONECT   10    9   68   69   70                                             
CONECT   11   12   21    9                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   71                                                       
CONECT   14   16   12   15                                                  
CONECT   15   14                                                            
CONECT   16   17   21   14   72                                             
CONECT   17   53   18   16                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   73   74                                             
CONECT   20   19   21   75   76                                             
CONECT   21   20   22   16   11                                             
CONECT   22   21   77   78   79                                             
CONECT   23   51   25   24   18                                             
CONECT   24   23   80   81   82                                             
CONECT   25   26   23   83   84                                             
CONECT   26   27   25   85   86                                             
CONECT   27   26   50   28   87                                             
CONECT   28   27   29                                                       
CONECT   29   48   30   28   88                                             
CONECT   30   31   29                                                       
CONECT   31   35   30   32   89                                             
CONECT   32   34   33   31                                                  
CONECT   33   32                                                            
CONECT   34   32   90                                                       
CONECT   35   37   31   36   91                                             
CONECT   36   35   92                                                       
CONECT   37   48   35   38   93                                             
CONECT   38   37   39                                                       
CONECT   39   40   46   38   94                                             
CONECT   40   39   41                                                       
CONECT   41   42   40   95   96                                             
CONECT   42   43   44   41   97                                             
CONECT   43   42   98                                                       
CONECT   44   45   46   42   99                                             
CONECT   45   44  100                                                       
CONECT   46   47   39   44  101                                             
CONECT   47   46  102                                                       
CONECT   48   29   37   49  103                                             
CONECT   49   48  104                                                       
CONECT   50   51   27  105  106                                             
CONECT   51   23   52   50  107                                             
CONECT   52   51   53  108  109                                             
CONECT   53   52   17  110  111                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   13                                                            
CONECT   72   16                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   29                                                            
CONECT   89   31                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   39                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  232    0
END

RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
    2.6064    8.2990    8.0246 C   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

C₃₉H₅₈O₁₄

Average Mass

750.8790 Da

Monoisotopic Mass

750.38266 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(2S,5S,7S,11R,15S)-14-[(2R,5R)-5,6-dimethyl-4-oxoheptan-2-yl]-13-hydroxy-2,15-dimethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-5-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C4=C(C([H])([H])C([H])([H])[C@@]3([H])C2([H])[H])[C@@]2([H])C(=O)C(O[H])=C([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C39H58O14/c1-16(2)18(4)23(40)13-17(3)25-28(43)29(44)26-21-8-7-19-14-20(9-11-38(19,5)22(21)10-12-39(25,26)6)51-37-32(47)33(31(46)34(53-37)35(48)49)52-36-30(45)27(42)24(41)15-50-36/h16-20,24,26-27,30-34,36-37,41-43,45-47H,7-15H2,1-6H3,(H,48,49)/t17-,18-,19+,20+,24-,26+,27+,30-,31+,32-,33+,34+,36+,37-,38+,39-/m1/s1

InChI Key

VFKROSWJOQFOCO-GZLBTCILSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pandaros acanthifolium	JEOL database	Regalado, E. L., et al, J. Nat. Prod. 73, 1404 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Diterpene glycoside
Steroid-glucuronide-skeleton
Cholestane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Diterpenoid
16-hydroxysteroid
Oxosteroid
15-oxosteroid
Hydroxysteroid
Terpene glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Enol
Polyol
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Alcohol
Organic oxygen compound
Carbonyl group
Aldehyde
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.96	ALOGPS
logP	2.35	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	187.76 m³·mol⁻¹	ChemAxon
Polarizability	81.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25055801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46918737

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Regalado, E. L., et al. (2010). Regalado, E. L., et al, J. Nat. Prod. 73, 1404 (2010). J. Nat. Prod..

Showing NP-Card for pandaroside F (NP0039695)

MOL for NP0039695 (pandaroside F)

3D MOL for NP0039695 (pandaroside F)

3D SDF for NP0039695 (pandaroside F)

3D-SDF for NP0039695 (pandaroside F)

PDB for NP0039695 (pandaroside F)

3D PDB for NP0039695 (pandaroside F)

SMILES for NP0039695 (pandaroside F)

INCHI for NP0039695 (pandaroside F)

Structure for NP0039695 (pandaroside F)

3D Structure for NP0039695 (pandaroside F)