NP-MRD: Showing NP-Card for Palustrisolide C (NP0018020)

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Record Information

Version

2.0

Created at

2021-01-06 02:38:27 UTC

Updated at

2021-07-15 17:27:05 UTC

NP-MRD ID

NP0018020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Palustrisolide C

Provided By

NPAtlas

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107383D          

105109  0  0  0  0            999 V2000
   11.5089   -2.4295   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8557   -1.1741   -1.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4660   -0.6034   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -1.1864    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    0.7102   -0.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4541    0.4904    0.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6612    1.7575    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    0.0110    1.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757   -0.5928   -0.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3985   -0.8056    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -1.3827    1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -0.3180   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.4602    0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1390   -1.3190   -0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8031   -1.6653   -0.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1386   -0.5342    0.5322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2474   -0.8602    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.4728    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.6941    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    2.0061    0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1188    1.9515    0.8250 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7759    0.7580    0.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2526    0.8451    0.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6757    1.3454    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.8450   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    0.6589   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4371    0.4110   -1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    1.8786    0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5598    1.3343   -0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4717   -0.1522    0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4501   -0.5279    1.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4556   -1.9991    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -0.0435    0.9074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4186   -0.5808   -0.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7174   -0.3136   -1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5262    0.3322   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2428    0.7418   -3.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    0.4816   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0290    1.1225   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7799   -0.0476   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9456   -0.0994    0.3631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5907    0.6003    1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -0.3799    0.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7227   -0.1370    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.7149    0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2089   -2.1928   -0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.7608   -0.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1417   -3.0625   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1336   -2.9010   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095   -2.2995   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876    1.4519    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5467    1.0991   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    1.8448    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    2.6138    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.8394   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963    0.0785    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393   -0.2376   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -1.5057   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -1.0172    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -2.2911   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.8772   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.0343   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -2.5617    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    0.0496    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -1.4703    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -1.5057    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    2.6753   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    2.4884    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    1.9500    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.8539    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    0.8985   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    1.5202    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    0.5512    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    2.2706    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    2.4860   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.2712   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    2.4759   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    1.4257   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    0.0077   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -0.1522   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    2.7347   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    2.1676    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    1.6060   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436    1.8862    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -0.7472   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -0.0060    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -2.2106    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -2.6738    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -2.1969    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5594   -0.3566    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346    1.0560    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5498   -1.6961   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9393    1.1825   -3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9161    0.5213   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1520    2.1151   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8457    0.3050   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1812   -1.1509    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7503    1.5630    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    0.6719    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -1.0605    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    0.2505    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -2.4308    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -3.1516   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -2.5215    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -2.0145   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 23 13  1  0  0  0  0
 43 26  1  0  0  0  0
 22 16  1  0  0  0  0
 40 34  1  0  0  0  0
 47 18  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 13 59  1  1  0  0  0
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M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   11.5089   -2.4295   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8557   -1.1741   -1.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4660   -0.6034   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -1.1864    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    0.7102   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541    0.4904    0.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6612    1.7575    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    0.0110    1.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757   -0.5928   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -0.8056    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -1.3827    1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -0.3180   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.4602    0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1390   -1.3190   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.6653   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.5342    0.5322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2474   -0.8602    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.4728    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.6941    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    2.0061    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    1.9515    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.7580    0.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2526    0.8451    0.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6757    1.3454    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.8450   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    0.6589   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4371    0.4110   -1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    1.8786    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    1.3343   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -0.1522    0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4501   -0.5279    1.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4556   -1.9991    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -0.0435    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186   -0.5808   -0.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7174   -0.3136   -1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5262    0.3322   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107383D          

105109  0  0  0  0            999 V2000
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   -3.3217    0.6719    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -1.0605    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    0.2505    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -2.4308    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -3.1516   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -2.5215    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -2.0145   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 47 18  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
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 44101  1  0  0  0  0
 45102  1  1  0  0  0
 46103  1  0  0  0  0
 47104  1  0  0  0  0
 47105  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C(C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O9/c1-21(16-27-23(20-39)22(2)33(43)46-27)24-12-15-37(7)25-10-11-28-34(3,4)30(47-32(42)19-35(5,44)18-31(41)45-9)13-14-36(28,6)26(25)17-29(40)38(24,37)8/h21,24,27-30,39-40,44H,10-20H2,1-9H3/t21-,24-,27+,28+,29+,30-,35+,36-,37+,38+/m1/s1

> <INCHI_KEY>
POUMRIGFOZCMNW-QGGAKJLRSA-N

> <FORMULA>
C38H58O9

> <MOLECULAR_WEIGHT>
658.873

> <EXACT_MASS>
658.408083448

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.9987597262174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.359261498666667

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.49238922298738

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.689598459378676

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29495068338368

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
177.27200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   11.5089   -2.4295   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8557   -1.1741   -1.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4660   -0.6034   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -1.1864    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    0.7102   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541    0.4904    0.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6612    1.7575    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    0.0110    1.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757   -0.5928   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -0.8056    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -1.3827    1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -0.3180   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.4602    0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1390   -1.3190   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.6653   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.5342    0.5322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2474   -0.8602    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.4728    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.6941    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    2.0061    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    1.9515    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.7580    0.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2526    0.8451    0.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6757    1.3454    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.8450   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    0.6589   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4371    0.4110   -1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    1.8786    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    1.3343   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -0.1522    0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4501   -0.5279    1.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4556   -1.9991    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -0.0435    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186   -0.5808   -0.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7174   -0.3136   -1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5262    0.3322   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2428    0.7418   -3.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    0.4816   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0290    1.1225   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7799   -0.0476   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9456   -0.0994    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5907    0.6003    1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -0.3799    0.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7227   -0.1370    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.7149    0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2089   -2.1928   -0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.7608   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417   -3.0625   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1336   -2.9010   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095   -2.2995   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876    1.4519    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5467    1.0991   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    1.8448    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    2.6138    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.8394   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963    0.0785    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393   -0.2376   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -1.5057   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -1.0172    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -2.2911   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.8772   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.0343   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -2.5617    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    0.0496    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -1.4703    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -1.5057    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    2.6753   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    2.4884    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    1.9500    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.8539    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    0.8985   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    1.5202    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    0.5512    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    2.2706    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    2.4860   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.2712   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    2.4759   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3049   -2.6738    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -2.1969    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5594   -0.3566    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346    1.0560    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5498   -1.6961   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9393    1.1825   -3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9161    0.5213   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1520    2.1151   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3217    0.6719    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5402   -2.5215    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -2.0145   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 19 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  0
 45 47  1  0
 23 13  1  0
 43 26  1  0
 22 16  1  0
 40 34  1  0
 47 18  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 13 59  1  1
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  6
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  6
 31 86  1  1
 32 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  1
 39 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 45102  1  1
 46103  1  0
 47104  1  0
 47105  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      11.509  -2.430  -1.839  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.856  -1.174  -1.749  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.466  -0.603  -0.569  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.677  -1.186   0.530  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.785   0.710  -0.540  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.454   0.490   0.198  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.661   1.758   0.301  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.725   0.011   1.474  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.676  -0.593  -0.539  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.399  -0.806   0.155  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.256  -1.383   1.238  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.246  -0.318  -0.454  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.969  -0.460   0.114  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.139  -1.319  -0.795  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.803  -1.665  -0.219  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.139  -0.534   0.532  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.247  -0.860   2.005  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.313  -0.473   0.213  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.923   0.694   0.175  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.361   2.006   0.534  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.119   1.952   0.825  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.776   0.758   0.162  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.253   0.845   0.339  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.676   1.345   1.695  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.777   1.845  -0.669  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.340   0.659  -0.282  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.437   0.411  -1.742  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.121   1.879   0.074  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.560   1.334  -0.039  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.472  -0.152   0.221  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.450  -0.528   1.253  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.456  -1.999   1.607  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.831  -0.044   0.907  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.419  -0.581  -0.363  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.717  -0.314  -1.522  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.526   0.332  -2.426  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.243   0.742  -3.600  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.820   0.482  -1.797  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.029   1.123  -2.383  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.780  -0.048  -0.584  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.946  -0.099   0.363  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.591   0.600   1.506  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.029  -0.380   0.588  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.723  -0.137   2.026  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.486  -1.715   0.180  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.209  -2.193  -0.925  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.015  -1.761  -0.045  0.00  0.00           C+0
HETATM   48  H   UNK     0      11.142  -3.063  -0.996  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.134  -2.901  -2.775  0.00  0.00           H+0
HETATM   50  H   UNK     0      12.610  -2.300  -1.825  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.388   1.452   0.025  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.547   1.099  -1.544  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.247   1.845   1.311  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.344   2.614   0.161  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.895   1.839  -0.495  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.896   0.079   2.016  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.539  -0.238  -1.573  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.302  -1.506  -0.538  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.120  -1.017   1.079  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.697  -2.291  -0.948  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.047  -0.877  -1.809  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.183  -2.034  -1.075  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.940  -2.562   0.432  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.178   0.050   2.641  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.352  -1.470   2.267  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.109  -1.506   2.256  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.489   2.675  -0.351  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.917   2.488   1.364  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.217   1.950   1.929  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.650   2.854   0.462  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.576   0.899  -0.944  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.786   1.520   1.692  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.520   0.551   2.465  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.218   2.271   2.026  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.954   2.486  -1.055  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.256   1.271  -1.491  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.599   2.476  -0.230  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.553   1.426  -2.233  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.513   0.008  -2.211  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.315  -0.152  -2.048  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.953   2.735  -0.578  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.905   2.168   1.120  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.880   1.606  -1.048  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.144   1.886   0.730  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.679  -0.747  -0.694  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.209  -0.006   2.228  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.791  -2.211   2.461  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.305  -2.674   0.766  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.497  -2.197   2.008  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.559  -0.357   1.720  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.935   1.056   0.881  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.550  -1.696  -0.319  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.939   1.183  -3.490  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.916   0.521  -2.165  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.152   2.115  -1.913  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.846   0.305  -0.137  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.181  -1.151   0.625  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.750   1.563   1.340  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.322   0.672   2.486  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.715  -1.061   2.632  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.665   0.251   2.093  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.752  -2.431   1.013  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.435  -3.152  -0.835  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.540  -2.522   0.629  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.851  -2.014  -1.115  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51   52                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   53   54   55                                             
CONECT    8    6   56                                                       
CONECT    9    6   10   57   58                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   23   59                                             
CONECT   14   13   15   60   61                                             
CONECT   15   14   16   62   63                                             
CONECT   16   15   17   18   22                                             
CONECT   17   16   64   65   66                                             
CONECT   18   16   19   47                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23   16   71                                             
CONECT   23   22   24   25   13                                             
CONECT   24   23   72   73   74                                             
CONECT   25   23   75   76   77                                             
CONECT   26   19   27   28   43                                             
CONECT   27   26   78   79   80                                             
CONECT   28   26   29   81   82                                             
CONECT   29   28   30   83   84                                             
CONECT   30   29   31   43   85                                             
CONECT   31   30   32   33   86                                             
CONECT   32   31   87   88   89                                             
CONECT   33   31   34   90   91                                             
CONECT   34   33   35   40   92                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38   93   94   95                                             
CONECT   40   38   41   34                                                  
CONECT   41   40   42   96   97                                             
CONECT   42   41   98                                                       
CONECT   43   30   44   45   26                                             
CONECT   44   43   99  100  101                                             
CONECT   45   43   46   47  102                                             
CONECT   46   45  103                                                       
CONECT   47   45   18  104  105                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  218    0
END

RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   11.5089   -2.4295   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8557   -1.1741   -1.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4660   -0.6034   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -1.1864    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    0.7102   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541    0.4904    0.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6612    1.7575    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    0.0110    1.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757   -0.5928   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -0.8056    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -1.3827    1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -0.3180   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.4602    0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1390   -1.3190   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.6653   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.5342    0.5322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2474   -0.8602    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.4728    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.6941    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    2.0061    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    1.9515    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.7580    0.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2526    0.8451    0.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6757    1.3454    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.8450   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    0.6589   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4371    0.4110   -1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    1.8786    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    1.3343   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -0.1522    0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4501   -0.5279    1.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4556   -1.9991    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -0.0435    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186   -0.5808   -0.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7174   -0.3136   -1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5262    0.3322   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2428    0.7418   -3.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    0.4816   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0290    1.1225   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7799   -0.0476   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9456   -0.0994    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5907    0.6003    1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -0.3799    0.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7227   -0.1370    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.7149    0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2089   -2.1928   -0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.7608   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417   -3.0625   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1336   -2.9010   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095   -2.2995   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876    1.4519    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5467    1.0991   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    1.8448    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    2.6138    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.8394   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963    0.0785    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393   -0.2376   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -1.5057   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -1.0172    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -2.2911   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.8772   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.0343   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -2.5617    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    0.0496    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -1.4703    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -1.5057    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    2.6753   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    2.4884    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    1.9500    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.8539    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    0.8985   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    1.5202    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    0.5512    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    2.2706    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    2.4860   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.2712   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    2.4759   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    1.4257   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    0.0077   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -0.1522   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    2.7347   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    2.1676    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    1.6060   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436    1.8862    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -0.7472   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -0.0060    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -2.2106    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -2.6738    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -2.1969    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5594   -0.3566    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346    1.0560    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5498   -1.6961   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9393    1.1825   -3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9161    0.5213   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1520    2.1151   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8457    0.3050   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1812   -1.1509    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7503    1.5630    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    0.6719    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -1.0605    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    0.2505    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -2.4308    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -3.1516   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -2.5215    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -2.0145   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
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 47105  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,5R,7R,11S,14R,15R,16S)-16-Hydroxy-14-[(2R)-1-[(2S)-3-(hydroxymethyl)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioic acid	Generator

Chemical Formula

C₃₈H₅₈O₉

Average Mass

658.8730 Da

Monoisotopic Mass

658.40808 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@](C)(O)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)C[C@@H]2OC(=O)C(C)=C2CO)C1(C)C

InChI Identifier

InChI=1S/C38H58O9/c1-21(16-27-23(20-39)22(2)33(43)46-27)24-12-15-37(7)25-10-11-28-34(3,4)30(47-32(42)19-35(5,44)18-31(41)45-9)13-14-36(28,6)26(25)17-29(40)38(24,37)8/h21,24,27-30,39-40,44H,10-20H2,1-9H3/t21-,24-,27+,28+,29+,30-,35+,36-,37+,38+/m1/s1

InChI Key

POUMRIGFOZCMNW-QGGAKJLRSA-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	4.99	ALOGPS
logP	4.36	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.27 m³·mol⁻¹	ChemAxon
Polarizability	75 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

NPA023719

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Palustrisolide C (NP0018020)

MOL for NP0018020 (Palustrisolide C)

3D MOL for NP0018020 (Palustrisolide C)

3D SDF for NP0018020 (Palustrisolide C)

3D-SDF for NP0018020 (Palustrisolide C)

PDB for NP0018020 (Palustrisolide C)

3D PDB for NP0018020 (Palustrisolide C)

SMILES for NP0018020 (Palustrisolide C)

INCHI for NP0018020 (Palustrisolide C)

Structure for NP0018020 (Palustrisolide C)

3D Structure for NP0018020 (Palustrisolide C)