NP-MRD: Showing NP-Card for Palustrisolide B (NP0018019)

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Record Information

Version

2.0

Created at

2021-01-06 02:38:25 UTC

Updated at

2021-07-15 17:27:04 UTC

NP-MRD ID

NP0018019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Palustrisolide B

Provided By

NPAtlas

Description

Palustrisolide B is found in Fomitopsis palustris. Based on a literature review very few articles have been published on (3S)-5-{[(2S,5R,7R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107383D          

101105  0  0  0  0            999 V2000
   -9.1868    2.6493    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9281    2.6339    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    2.0275    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7675    1.2611   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758    2.3001   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4939    1.1854   -0.8132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2378    0.1753    0.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4725   -0.5383    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045   -0.8486   -0.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3875   -1.7294   -1.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9782   -2.2943   -1.5275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1621   -1.8011   -0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4497   -2.6955    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.5877   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.5443   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.4186    0.8244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2432    0.4336    0.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7573    0.1762    2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.4048   -0.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4949    0.2446   -1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.2722   -0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2369    0.5502   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    0.5908    0.5581 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2447   -0.0954    1.1407 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1128   -0.4165   -0.0586 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4500   -0.6936    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    0.1051   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899    1.1269   -0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755   -0.2878    0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6117    0.7319    1.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8917    1.0473    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    0.1488    1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    1.9990    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6548    2.9402    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9106    2.6020    2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0720    4.1880    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -1.5630   -0.7626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9979   -2.8285   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459   -1.6808   -2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -1.5899   -0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3689   -2.3161   -1.8047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0593   -2.5742   -1.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7612    3.0342    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960    3.2784    1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752    3.9574    2.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5845    1.5936    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9385    3.3375    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931    2.9055    3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3458    0.7076   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5673    1.9230   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3030    0.5692    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4577    3.1002   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    1.6927   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280    0.6942   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    0.7204    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0721   -0.9486   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1163   -0.0224    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -1.4943    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -1.5360    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312   -1.2754   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -2.6249   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -3.4005   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -1.9285   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -3.4239    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -2.2264    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -3.3665    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.1255    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    1.4266    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    1.4869    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    0.9772    2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    1.3204   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -0.2030   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    0.0313   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.0370   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    1.0036   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.4209   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    1.5474    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    0.8908    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.9961    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    0.6510    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    0.5117   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222   -1.2665    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   -0.4062   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    0.8928    3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    0.3525    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    2.1085    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943   -0.3961    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6286    1.7731   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459    2.4832   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4678    4.4158   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   -3.1051   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -3.6346   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -2.6011    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -2.7395   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -1.5748   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -0.9574   -2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -2.1976    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.8157   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -3.2898   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -2.7255   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -3.5875   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
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 40 41  1  0  0  0  0
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  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44  2  1  0  0  0  0
 19  9  1  0  0  0  0
 40 21  1  0  0  0  0
 19 12  1  0  0  0  0
 42 14  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  6  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  1  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  1  0  0  0
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 42101  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -9.1868    2.6493    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9281    2.6339    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    2.0275    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7675    1.2611   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758    2.3001   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4939    1.1854   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    0.1753    0.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4725   -0.5383    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045   -0.8486   -0.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3875   -1.7294   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -2.2943   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.8011   -0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4497   -2.6955    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.5877   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.5443   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4500   -0.6936    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6117    0.7319    1.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8917    1.0473    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    0.1488    1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    1.9990    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548    2.9402    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9106    2.6020    2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0720    4.1880    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -1.5630   -0.7626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9979   -2.8285   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459   -1.6808   -2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -1.5899   -0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3689   -2.3161   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307042107383D          

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 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 25 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44  2  1  0  0  0  0
 19  9  1  0  0  0  0
 40 21  1  0  0  0  0
 19 12  1  0  0  0  0
 42 14  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  6  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  1  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  1  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
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 13 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  6  0  0  0
 18 70  1  0  0  0  0
 20 71  1  0  0  0  0
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 20 73  1  0  0  0  0
 22 74  1  0  0  0  0
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 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 40 97  1  1  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)C(=C2C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O8/c1-20(16-26-21(2)22(3)32(42)44-26)23-12-15-36(8)24-10-11-27-33(4,5)29(45-31(41)19-34(6,43)18-30(39)40)13-14-35(27,7)25(24)17-28(38)37(23,36)9/h20,23,26-29,38,43H,10-19H2,1-9H3,(H,39,40)/t20-,23-,26+,27+,28+,29-,34+,35-,36+,37+/m1/s1

> <INCHI_KEY>
LBKWQFFXMHXISP-URPUTOFOSA-N

> <FORMULA>
C37H56O8

> <MOLECULAR_WEIGHT>
628.847

> <EXACT_MASS>
628.397518763

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.2513525698128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-{[(2S,5R,7R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.4941385993333345

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.658796607600234

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2776346352188295

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2949623757528391

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
170.72820000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(2S,5R,7R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -9.1868    2.6493    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9281    2.6339    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    2.0275    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7675    1.2611   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758    2.3001   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4939    1.1854   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    0.1753    0.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4725   -0.5383    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045   -0.8486   -0.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3875   -1.7294   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -2.2943   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.8011   -0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4497   -2.6955    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.5877   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.5443   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.4186    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    0.4336    0.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7918   -0.4048   -0.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4949    0.2446   -1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.2722   -0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9960    0.5908    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.0954    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -0.4165   -0.0586 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2899    1.1269   -0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9459   -1.6808   -2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -1.5899   -0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3689   -2.3161   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6987   -2.1976    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0942   -3.5875   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  6
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 33 34  1  0
 34 35  2  0
 34 36  1  0
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 37 38  1  1
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 44  2  1  0
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 19 12  1  0
 42 14  1  0
  1 46  1  0
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  5 52  1  6
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  7 55  1  1
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  1
 10 60  1  0
 10 61  1  0
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 11 63  1  0
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 13 65  1  0
 13 66  1  0
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 20 72  1  0
 20 73  1  0
 22 74  1  0
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 22 76  1  0
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 24 80  1  0
 25 81  1  6
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 29 83  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 36 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  1
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.187   2.649   2.034  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.928   2.634   1.253  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.719   2.027   0.072  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.768   1.261  -0.630  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.376   2.300  -0.355  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.494   1.185  -0.813  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.238   0.175   0.193  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.473  -0.538   0.661  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.205  -0.849  -0.075  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.388  -1.729  -1.260  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.978  -2.294  -1.528  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.162  -1.801  -0.338  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.450  -2.696   0.795  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.731  -1.588  -0.627  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.123  -0.544  -0.110  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.756   0.419   0.824  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.243   0.434   0.846  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.757   0.176   2.117  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.792  -0.405  -0.223  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.495   0.245  -1.566  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.298  -0.272  -0.459  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.237   0.550  -1.750  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.996   0.591   0.558  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.245  -0.095   1.141  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.113  -0.417  -0.059  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.450  -0.694   0.271  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.517   0.105  -0.099  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.290   1.127  -0.756  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.875  -0.288   0.302  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.612   0.732   1.119  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.892   1.047   2.415  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.843   0.149   1.459  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.935   1.999   0.371  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.655   2.940   1.243  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.911   2.602   2.425  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.072   4.188   0.839  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.458  -1.563  -0.763  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.998  -2.829  -0.070  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.946  -1.681  -2.206  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.978  -1.590  -0.639  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.369  -2.316  -1.805  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.059  -2.574  -1.490  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.761   3.034   0.718  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.696   3.278   1.677  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.475   3.957   2.737  0.00  0.00           O+0
HETATM   46  H   UNK     0      -9.585   1.594   2.030  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.938   3.337   1.606  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.993   2.906   3.084  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.346   0.708  -1.501  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.567   1.923  -1.061  0.00  0.00           H+0
HETATM   51  H   UNK     0      -9.303   0.569   0.053  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.458   3.100  -1.163  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.579   1.693  -1.223  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.028   0.694  -1.696  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.855   0.720   1.125  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.072  -0.949  -0.196  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.116  -0.022   1.350  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.177  -1.494   1.216  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.218  -1.536   0.828  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.831  -1.275  -2.140  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.021  -2.625  -1.015  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.986  -3.401  -1.580  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.581  -1.929  -2.481  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.591  -3.424   0.910  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.557  -2.226   1.783  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.341  -3.366   0.660  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.420   0.126   1.864  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.370   1.427   0.563  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.606   1.487   0.627  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.753   0.977   2.704  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.239   1.320  -1.476  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.572  -0.203  -2.046  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.287   0.031  -2.320  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.743   0.037  -2.573  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.206   1.004  -2.014  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.564   1.421  -1.485  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.401   1.547   0.112  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.402   0.891   1.417  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.870  -0.996   1.660  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.715   0.651   1.794  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.123   0.512  -0.669  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.922  -1.266   0.798  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.481  -0.406  -0.646  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.570   0.893   3.273  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.038   0.353   2.578  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.576   2.108   2.366  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.194  -0.396   0.692  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.629   1.773  -0.487  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.046   2.483  -0.091  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.468   4.416  -0.065  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.989  -3.105  -0.420  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.235  -3.635  -0.135  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.072  -2.601   1.033  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.771  -2.740  -2.503  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.056  -1.575  -2.147  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.478  -0.957  -2.873  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.699  -2.198   0.272  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.539  -1.816  -2.776  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.904  -3.290  -1.887  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.643  -2.725  -2.449  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.094  -3.587  -0.971  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   49   50   51                                             
CONECT    5    3    6   43   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8    9   55                                             
CONECT    8    7   56   57   58                                             
CONECT    9    7   10   19   59                                             
CONECT   10    9   11   60   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   11   13   14   19                                             
CONECT   13   12   64   65   66                                             
CONECT   14   12   15   42                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   67   68                                             
CONECT   17   16   18   19   69                                             
CONECT   18   17   70                                                       
CONECT   19   17   20    9   12                                             
CONECT   20   19   71   72   73                                             
CONECT   21   15   22   23   40                                             
CONECT   22   21   74   75   76                                             
CONECT   23   21   24   77   78                                             
CONECT   24   23   25   79   80                                             
CONECT   25   24   26   37   81                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   82   83                                             
CONECT   30   29   31   32   33                                             
CONECT   31   30   84   85   86                                             
CONECT   32   30   87                                                       
CONECT   33   30   34   88   89                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   90                                                       
CONECT   37   25   38   39   40                                             
CONECT   38   37   91   92   93                                             
CONECT   39   37   94   95   96                                             
CONECT   40   37   41   21   97                                             
CONECT   41   40   42   98   99                                             
CONECT   42   41   14  100  101                                             
CONECT   43    5   44                                                       
CONECT   44   43   45    2                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  210    0
END

RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -9.1868    2.6493    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9281    2.6339    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    2.0275    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7675    1.2611   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758    2.3001   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4939    1.1854   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    0.1753    0.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4725   -0.5383    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045   -0.8486   -0.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3875   -1.7294   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -2.2943   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.8011   -0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4497   -2.6955    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.5877   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.5443   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.4186    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    0.4336    0.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7573    0.1762    2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.4048   -0.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4949    0.2446   -1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.2722   -0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2369    0.5502   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    0.5908    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.0954    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -0.4165   -0.0586 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4500   -0.6936    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    0.1051   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899    1.1269   -0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755   -0.2878    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    0.7319    1.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8917    1.0473    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    0.1488    1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    1.9990    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548    2.9402    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9106    2.6020    2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0720    4.1880    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -1.5630   -0.7626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9979   -2.8285   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459   -1.6808   -2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -1.5899   -0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3689   -2.3161   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -2.5742   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7612    3.0342    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960    3.2784    1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752    3.9574    2.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5845    1.5936    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9385    3.3375    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931    2.9055    3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3458    0.7076   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5673    1.9230   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3030    0.5692    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4577    3.1002   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    1.6927   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280    0.6942   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    0.7204    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0721   -0.9486   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1163   -0.0224    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -1.4943    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -1.5360    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312   -1.2754   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -2.6249   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -3.4005   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -1.9285   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -3.4239    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -2.2264    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -3.3665    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2387    1.3204   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -0.2030   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    0.0313   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.0370   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    1.0036   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.4209   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    1.5474    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    0.8908    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.9961    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    0.6510    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    0.5117   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222   -1.2665    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   -0.4062   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    0.8928    3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    0.3525    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    2.1085    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943   -0.3961    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6286    1.7731   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459    2.4832   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4678    4.4158   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   -3.1051   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -3.6346   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -2.6011    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -2.7395   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -1.5748   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -0.9574   -2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -2.1976    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.8157   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -3.2898   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -2.7255   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -3.5875   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 42101  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S)-5-{[(2S,5R,7R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₃₇H₅₆O₈

Average Mass

628.8470 Da

Monoisotopic Mass

628.39752 Da

IUPAC Name

(3S)-5-{[(2S,5R,7R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

(3S)-5-{[(2S,5R,7R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H]1OC(=O)C(C)=C1C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)C[C@@](C)(O)CC(O)=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C37H56O8/c1-20(16-26-21(2)22(3)32(42)44-26)23-12-15-36(8)24-10-11-27-33(4,5)29(45-31(41)19-34(6,43)18-30(39)40)13-14-35(27,7)25(24)17-28(38)37(23,36)9/h20,23,26-29,38,43H,10-19H2,1-9H3,(H,39,40)/t20-,23-,26+,27+,28+,29-,34+,35-,36+,37+/m1/s1

InChI Key

LBKWQFFXMHXISP-URPUTOFOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fomitopsis palustris	NPAtlas	29715599

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	5.11	ALOGPS
logP	5.49	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.73 m³·mol⁻¹	ChemAxon
Polarizability	72.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023718

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442189

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590971

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Palustrisolide B (NP0018019)

MOL for NP0018019 (Palustrisolide B)

3D MOL for NP0018019 (Palustrisolide B)

3D SDF for NP0018019 (Palustrisolide B)

3D-SDF for NP0018019 (Palustrisolide B)

PDB for NP0018019 (Palustrisolide B)

3D PDB for NP0018019 (Palustrisolide B)

SMILES for NP0018019 (Palustrisolide B)

INCHI for NP0018019 (Palustrisolide B)

Structure for NP0018019 (Palustrisolide B)

3D Structure for NP0018019 (Palustrisolide B)