NP-MRD: Showing NP-Card for Eutypellacytosporin C (NP0020801)

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Record Information

Version

2.0

Created at

2021-01-06 06:09:40 UTC

Updated at

2021-07-15 17:34:38 UTC

NP-MRD ID

NP0020801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eutypellacytosporin C

Provided By

NPAtlas

Description

Eutypellacytosporin C is found in Eutypella sp. D-1. Based on a literature review very few articles have been published on (1S,2'R,3S,4''S,5R,5'S,6S)-5'-{[(1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0¹,³]Undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]Heptane-6,4':2',2''-Bis(oxolane)]-3-yl (3S)-3-hydroxy-2,2-dimethylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107533D          

109115  0  0  0  0            999 V2000
    2.7297    0.4158    3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.0840    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.7622    0.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7335    1.4337    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    2.7974    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    3.4952    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    3.3800    0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2953    2.8214    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    3.0429   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    4.8815    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6068    5.3807   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    5.2871    1.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -0.1304   -0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4486   -1.5556   -0.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8789   -1.5804    0.4076 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1782   -1.5016    1.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0517   -2.2438    1.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3399   -3.7143    1.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0436   -4.3131    1.4940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1719   -4.7687    0.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9729   -5.9766   -0.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0822   -7.0098   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -6.4427    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -7.5252    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -5.5265    2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -3.3662    2.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -2.1344    1.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3419   -1.9883    0.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -0.9244    1.2406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3064   -0.7031    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    0.4517   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.5870   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    2.7353   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    3.8869   -0.5526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5924    5.0774    0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7188    5.5376   -0.8720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4437    6.7229   -0.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5584    7.1658   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.5445   -1.1030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3890   -0.1439   -2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -0.1106   -0.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8193   -0.0933    1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -1.2335    0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6404   -2.3773    0.4208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4473   -3.2610   -0.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0396   -4.5031   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -3.5124   -1.1520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0634   -3.8782   -2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -4.7655   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -2.4391   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825   -1.8430    0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4666    1.4425    3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -0.2083    4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    1.5271    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.5729    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    2.3836    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    1.9921    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    2.3079   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    3.9385   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    2.5667   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    5.3063   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    5.5610    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    6.3060   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1776    4.6375   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    6.0846    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    0.0620   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.2490   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -2.1099   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -2.5647    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -0.7367    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -2.0322    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -3.9754    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -4.0165    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -5.1487    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -4.0140   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -5.6714   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -6.5233   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -7.6686   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -7.6844   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -1.3809    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -0.0905    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.2280    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.5707    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    2.9053   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    3.6129    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    4.1447   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    4.7878    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    5.9138    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    4.7005   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    5.7778   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    7.6018   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    6.4885    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    6.3107   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    7.7778   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    7.7971   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835    1.5541   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.0820   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9019    0.2761   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6682   -1.9620    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -2.9128    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558   -2.7708   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4883   -4.5126    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -4.4358   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -2.9227   -3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -4.4972   -2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -5.6020   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -4.5311    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -5.0584   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -2.5728    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 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  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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  1  0  0  0  0
 37 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 16  2  1  0  0  0  0
 27 17  1  0  0  0  0
 51 30  1  0  0  0  0
 17 14  1  0  0  0  0
 25 19  1  0  0  0  0
 43 41  1  0  0  0  0
 51 43  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  3 54  1  1  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 61  1  6  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 14 68  1  6  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 16 71  1  1  0  0  0
 18 72  1  0  0  0  0
 18 73  1  0  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 21 76  1  6  0  0  0
 22 77  1  0  0  0  0
 22 78  1  0  0  0  0
 22 79  1  0  0  0  0
 27 80  1  1  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 96  1  6  0  0  0
 40 97  1  0  0  0  0
 41 98  1  1  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
 45101  1  6  0  0  0
 46102  1  0  0  0  0
 48103  1  0  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 49106  1  0  0  0  0
 49107  1  0  0  0  0
 49108  1  0  0  0  0
 51109  1  1  0  0  0
M  END

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
    2.7297    0.4158    3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.0840    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.7622    0.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7335    1.4337    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    2.7974    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    3.4952    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    3.3800    0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2953    2.8214    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    3.0429   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    4.8815    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6068    5.3807   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    5.2871    1.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -0.1304   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.5556   -0.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8789   -1.5804    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.5016    1.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0517   -2.2438    1.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3399   -3.7143    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -4.3131    1.4940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1719   -4.7687    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -5.9766   -0.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0822   -7.0098   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -6.4427    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -7.5252    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -5.5265    2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -3.3662    2.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -2.1344    1.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3419   -1.9883    0.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -0.9244    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107533D          

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M  END
> <DATABASE_ID>
NP0020801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])C(C(=O)O[C@]1([H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C1([H])[H])[C@@]21C([H])([H])[C@@]2(OC(=O)[C@@]([H])(C([H])([H])[H])C2([H])[H])O[C@]1([H])OC([H])([H])C1=C(\C([H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]22C([H])([H])[C@]([H])(O[H])C(O[C@@]12[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O11/c1-9-10-11-12-13-14-25-26(31-40(32(49-40)30(25)43)18-29(42)37(7,8)48-31)19-46-35-39(20-38(51-35)17-21(2)33(44)50-38)24-15-27(39)22(3)28(16-24)47-34(45)36(5,6)23(4)41/h13-14,21,23-24,27-32,35,41-43H,3,9-12,15-20H2,1-2,4-8H3/b14-13+/t21-,23-,24+,27-,28-,29-,30+,31-,32-,35-,38-,39-,40+/m0/s1

> <INCHI_KEY>
BAZNGCGCXFHYTO-GPDJSERRSA-N

> <FORMULA>
C40H58O11

> <MOLECULAR_WEIGHT>
714.893

> <EXACT_MASS>
714.397912688

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.22761633199156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2'R,3S,4''S,5R,5'S,6S)-5'-{[(1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0^{1,3}]undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]heptane-6,4':2',2''-bis(oxolane)]-3-yl (3S)-3-hydroxy-2,2-dimethylbutanoate

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
4.516514560666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.971501702493818

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.29538545938793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9128369738988757

> <JCHEM_POLAR_SURFACE_AREA>
153.51

> <JCHEM_REFRACTIVITY>
186.7829

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2'R,3S,4''S,5R,5'S,6S)-5'-{[(1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0^{1,3}]undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]heptane-6,4':2',2''-bis(oxolane)]-3-yl (3S)-3-hydroxy-2,2-dimethylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
    2.7297    0.4158    3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.0840    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.7622    0.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7335    1.4337    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    2.7974    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    3.4952    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    3.3800    0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2953    2.8214    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    3.0429   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    4.8815    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6068    5.3807   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    5.2871    1.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -0.1304   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.5556   -0.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8789   -1.5804    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.5016    1.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0517   -2.2438    1.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3399   -3.7143    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -4.3131    1.4940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1719   -4.7687    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -5.9766   -0.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0822   -7.0098   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -6.4427    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -7.5252    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7085   -2.1344    1.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3419   -1.9883    0.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5045    0.4517   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.5870   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8654    3.8869   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    5.0774    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    5.5376   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3890   -0.1439   -2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -0.1106   -0.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8193   -0.0933    1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -1.2335    0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6404   -2.3773    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473   -3.2610   -0.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0396   -4.5031   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -3.5124   -1.1520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0634   -3.8782   -2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -4.7655   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -2.4391   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825   -1.8430    0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4666    1.4425    3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -0.2083    4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    1.5271    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.5729    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9074    1.9921    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    2.3079   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    3.9385   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    2.5667   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    5.3063   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    5.5610    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    6.3060   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1776    4.6375   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    6.0846    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    0.0620   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.2490   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -2.1099   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -2.5647    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -0.7367    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -2.0322    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -3.9754    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7944   -5.6714   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8821    5.9138    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    4.7005   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    5.7778   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    7.6018   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    6.4885    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    6.3107   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    7.7778   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    7.7971   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835    1.5541   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.0820   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9019    0.2761   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6682   -1.9620    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -2.9128    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558   -2.7708   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4883   -4.5126    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -4.4358   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -2.9227   -3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -4.4972   -2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -5.6020   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -4.5311    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -5.0584   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -2.5728    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  5  1  1
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 19 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 31 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 43 42  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  6
 47 49  1  0
 47 50  1  0
 50 51  1  0
 16  2  1  0
 27 17  1  0
 51 30  1  0
 17 14  1  0
 25 19  1  0
 43 41  1  0
 51 43  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  1
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  6
 11 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  6
 15 69  1  0
 15 70  1  0
 16 71  1  1
 18 72  1  0
 18 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  6
 22 77  1  0
 22 78  1  0
 22 79  1  0
 27 80  1  1
 29 81  1  0
 29 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  6
 40 97  1  0
 41 98  1  1
 44 99  1  0
 44100  1  0
 45101  1  6
 46102  1  0
 48103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 49108  1  0
 51109  1  1
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       2.730   0.416   3.247  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.817  -0.084   2.026  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.553   0.762   0.810  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.733   1.434   0.505  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.910   2.797   0.575  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.949   3.495   0.937  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.251   3.380   0.213  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.295   2.821   1.126  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.596   3.043  -1.225  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.228   4.882   0.329  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.607   5.381  -0.050  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.987   5.287   1.641  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.049  -0.130  -0.296  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.449  -1.556  -0.163  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.879  -1.580   0.408  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.178  -1.502   1.775  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.052  -2.244   1.087  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.340  -3.714   1.042  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.044  -4.313   1.494  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.172  -4.769   0.355  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.973  -5.977  -0.148  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.082  -7.010  -0.777  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.582  -6.443   1.127  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.242  -7.525   1.204  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.311  -5.527   2.155  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.489  -3.366   2.306  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.709  -2.134   1.642  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.342  -1.988   0.772  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.156  -0.924   1.241  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.306  -0.703   0.365  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.505   0.452  -0.247  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.619   1.587  -0.112  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.822   2.735  -0.730  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.865   3.887  -0.553  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.592   5.077   0.029  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.719   5.538  -0.872  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.444   6.723  -0.302  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.558   7.166  -1.211  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.704   0.545  -1.103  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.389  -0.144  -2.293  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.887  -0.111  -0.413  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.819  -0.093   1.065  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.679  -1.234   0.312  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.640  -2.377   0.421  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.447  -3.261  -0.765  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.040  -4.503  -0.495  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.023  -3.512  -1.152  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.063  -3.878  -2.651  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.463  -4.766  -0.479  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.179  -2.439  -1.050  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.283  -1.843   0.171  0.00  0.00           C+0
HETATM   52  H   UNK     0       2.467   1.442   3.384  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.923  -0.208   4.102  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.793   1.527   1.116  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.743   3.573   1.784  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.143   2.384   0.532  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.907   1.992   1.746  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.834   2.308  -1.594  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.575   3.938  -1.883  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.595   2.567  -1.260  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.499   5.306  -0.393  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.207   5.561   0.874  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.558   6.306  -0.685  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.178   4.638  -0.644  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.507   6.085   1.827  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.983   0.062  -0.439  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.546   0.249  -1.239  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.360  -2.110  -1.111  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.349  -2.565   0.214  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.503  -0.737   0.146  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.696  -2.032   2.571  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.115  -3.975   1.800  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.643  -4.016   0.018  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.763  -5.149   0.781  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.036  -4.014  -0.434  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.794  -5.671  -0.817  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.624  -6.523  -1.461  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.401  -7.669  -0.024  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.745  -7.684  -1.386  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.651  -1.381   2.482  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.507  -0.091   1.454  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.595  -1.228   2.245  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.722   1.571   0.509  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.656   2.905  -1.380  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.068   3.613   0.169  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.478   4.145  -1.538  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.948   4.788   1.023  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.882   5.914   0.170  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.474   4.700  -0.888  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.366   5.778  -1.874  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.784   7.602  -0.136  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.904   6.489   0.685  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.135   6.311  -1.631  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.274   7.778  -0.638  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.180   7.797  -2.042  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.983   1.554  -1.425  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.416  -0.082  -2.497  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.902   0.276  -0.707  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.668  -1.962   0.407  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.523  -2.913   1.386  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.956  -2.771  -1.638  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.488  -4.513   0.376  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.154  -4.436  -2.943  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.190  -2.923  -3.216  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.964  -4.497  -2.862  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.161  -5.602  -0.539  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.067  -4.531   0.505  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.579  -5.058  -1.117  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.197  -2.573   0.978  0.00  0.00           H+0
CONECT    1    2   52   53                                                  
CONECT    2    1    3   16                                                  
CONECT    3    2    4   13   54                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7   55   56   57                                             
CONECT    9    7   58   59   60                                             
CONECT   10    7   11   12   61                                             
CONECT   11   10   62   63   64                                             
CONECT   12   10   65                                                       
CONECT   13    3   14   66   67                                             
CONECT   14   13   15   17   68                                             
CONECT   15   14   16   69   70                                             
CONECT   16   15   17    2   71                                             
CONECT   17   16   18   27   14                                             
CONECT   18   17   19   72   73                                             
CONECT   19   18   20   26   25                                             
CONECT   20   19   21   74   75                                             
CONECT   21   20   22   23   76                                             
CONECT   22   21   77   78   79                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19                                                       
CONECT   26   19   27                                                       
CONECT   27   26   28   17   80                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   81   82                                             
CONECT   30   29   31   51                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33   83                                                  
CONECT   33   32   34   84                                                  
CONECT   34   33   35   85   86                                             
CONECT   35   34   36   87   88                                             
CONECT   36   35   37   89   90                                             
CONECT   37   36   38   91   92                                             
CONECT   38   37   93   94   95                                             
CONECT   39   31   40   41   96                                             
CONECT   40   39   97                                                       
CONECT   41   39   42   43   98                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   41   51                                             
CONECT   44   43   45   99  100                                             
CONECT   45   44   46   47  101                                             
CONECT   46   45  102                                                       
CONECT   47   45   48   49   50                                             
CONECT   48   47  103  104  105                                             
CONECT   49   47  106  107  108                                             
CONECT   50   47   51                                                       
CONECT   51   50   30   43  109                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   51                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  230    0
END

RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
    2.7297    0.4158    3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.0840    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.7622    0.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7335    1.4337    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    2.7974    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    3.4952    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    3.3800    0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2953    2.8214    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    3.0429   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    4.8815    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6068    5.3807   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    5.2871    1.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -0.1304   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.5556   -0.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8789   -1.5804    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.5016    1.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0517   -2.2438    1.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3399   -3.7143    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -4.3131    1.4940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1719   -4.7687    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -5.9766   -0.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0822   -7.0098   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -6.4427    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -7.5252    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -5.5265    2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -3.3662    2.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -2.1344    1.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.6404   -2.3773    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473   -3.2610   -0.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4634   -4.7655   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1902   -2.9227   -3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1970   -2.5728    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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 51109  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,2'r,3S,4''S,5R,5's,6S)-5'-{[(1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0,]undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]heptane-6,4':2',2''-bis(oxolane)]-3-yl (3S)-3-hydroxy-2,2-dimethylbutanoic acid	Generator

Chemical Formula

C₄₀H₅₈O₁₁

Average Mass

714.8930 Da

Monoisotopic Mass

714.39791 Da

IUPAC Name

(1S,2'R,3S,4''S,5R,5'S,6S)-5'-{[(1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-4,10-dihydroxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0^{1,3}]undec-5-en-6-yl]methoxy}-4''-methyl-2-methylidene-5''-oxodispiro[bicyclo[3.1.1]heptane-6,4':2',2''-bis(oxolane)]-3-yl (3S)-3-hydroxy-2,2-dimethylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C1=C(CO[C@H]2O[C@@]3(C[C@H](C)C(=O)O3)C[C@@]22[C@@H]3C[C@H]2C(=C)[C@H](C3)OC(=O)C(C)(C)[C@H](C)O)[C@@H]2OC(C)(C)[C@@H](O)C[C@@]22O[C@H]2[C@@H]1O

InChI Identifier

InChI=1S/C40H58O11/c1-9-10-11-12-13-14-25-26(31-40(32(49-40)30(25)43)18-29(42)37(7,8)48-31)19-46-35-39(20-38(51-35)17-21(2)33(44)50-38)24-15-27(39)22(3)28(16-24)47-34(45)36(5,6)23(4)41/h13-14,21,23-24,27-32,35,41-43H,3,9-12,15-20H2,1-2,4-8H3/b14-13+/t21-,23-,24+,27-,28-,29-,30+,31-,32-,35-,38-,39-,40+/m0/s1

InChI Key

BAZNGCGCXFHYTO-GPDJSERRSA-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
Eutypella sp. D-1	NPAtlas	31702148

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	5.44	ALOGPS
logP	4.52	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	186.78 m³·mol⁻¹	ChemAxon
Polarizability	78.23 Å³	ChemAxon
Number of Rings	7	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

NPA025542

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145721296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Eutypellacytosporin C (NP0020801)

MOL for NP0020801 (Eutypellacytosporin C)

3D MOL for NP0020801 (Eutypellacytosporin C)

3D SDF for NP0020801 (Eutypellacytosporin C)

3D-SDF for NP0020801 (Eutypellacytosporin C)

PDB for NP0020801 (Eutypellacytosporin C)

3D PDB for NP0020801 (Eutypellacytosporin C)

SMILES for NP0020801 (Eutypellacytosporin C)

INCHI for NP0020801 (Eutypellacytosporin C)

Structure for NP0020801 (Eutypellacytosporin C)

3D Structure for NP0020801 (Eutypellacytosporin C)