NP-MRD: Showing NP-Card for methyl aeruginosate A (NP0006044)

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Record Information

Version

2.0

Created at

2020-12-09 03:07:08 UTC

Updated at

2021-07-15 16:53:41 UTC

NP-MRD ID

NP0006044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl aeruginosate A

Provided By

NPAtlas

Description

methyl aeruginosate A is found in Stropharia aeruginosa. Based on a literature review very few articles have been published on (2S,4R,5R,11S,14R,15R,16S)-5-(acetyloxy)-16-hydroxy-14-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-4-yl 1-methyl 3-hydroxy-3-methylpentanedioate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119023D          

112116  0  0  0  0            999 V2000
   -7.1492    5.8112   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050    4.4502   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204    3.5463   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1331    3.9946    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8668    2.0965   -0.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4659    1.5573   -1.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3319    2.1974   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8726    0.1967   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    1.6896   -1.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1701    0.9836   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    1.1479    0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.0831   -1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.5570   -0.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9108   -0.3596   -0.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1700   -0.8751    0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3784    0.0885    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208   -0.9021    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.3054   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.3800   -0.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6433   -1.5455   -1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.2369    0.5018 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3470    1.0224    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -0.3329    0.7103 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4349    0.5000    0.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4787    0.4327   -1.3883 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8994    0.8126   -1.7583 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4029    2.0032   -1.0310 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9038    1.7795   -0.7774 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5073    3.0413   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203    1.3265   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510    0.7813    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528    2.3743    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    1.9310    0.4860 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6714    2.7710   -0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.4107    2.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0874   -0.8278    2.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5356   -1.3860    1.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3417   -2.6500    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.6654    1.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7993   -3.1311    0.9682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5963   -3.2185    0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5393   -2.2437    1.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9430   -2.6424    0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0369   -4.1608    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -2.3499    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -2.0459   -0.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0071   -2.2736   -0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -2.9622   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2412   -3.1360   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932   -3.4365   -2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669    5.9933   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597    6.4731   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9155    6.0070    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4947    1.4849    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9977    1.9162   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9834    1.7315   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281    3.2784   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3872    1.8757   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5105   -0.2624   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293    1.3537   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767    2.7842   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -0.1970    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    0.7354   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -0.7912   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.1084    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.0154    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    1.1488    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.2205   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    0.5494   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -1.4746   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    1.5219    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.7988    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    1.7121    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -1.3826    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    0.0248    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.5965   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    1.2069   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242   -0.0819   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    0.9520   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.8725   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    3.3971   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7119    3.7553    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422    2.8385    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    1.6701   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    0.2129   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6538    1.7677   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580    1.1111    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839    2.0350    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    3.0558   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    0.5831    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678   -1.0985    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -0.0354    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -1.6235    3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -2.6920    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -2.9550    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -3.4676    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.5593    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -3.7908    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -3.4736    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -2.9115   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -4.2575    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -2.3046    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490   -4.3592    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -4.4451   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -4.7408    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -2.2372    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -3.2186    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -1.4927    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -2.4670   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5205   -2.5243    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8540   -2.8895   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4381   -4.1979   -0.4237 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  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 13  1  0  0  0  0
 42 15  1  0  0  0  0
 39 17  1  0  0  0  0
 37 21  1  0  0  0  0
 33 24  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
 13 62  1  1  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 69  1  6  0  0  0
 20 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 74  1  6  0  0  0
 24 75  1  1  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  6  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 31 87  1  0  0  0  0
 33 88  1  1  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 97  1  1  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42102  1  1  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 45106  1  0  0  0  0
 45107  1  0  0  0  0
 45108  1  0  0  0  0
 46109  1  6  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
 49112  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -7.1492    5.8112   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050    4.4502   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204    3.5463   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1331    3.9946    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8668    2.0965   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4659    1.5573   -1.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3319    2.1974   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8726    0.1967   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    1.6896   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    0.9836   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    1.1479    0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.0831   -1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.5570   -0.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9108   -0.3596   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -0.8751    0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3784    0.0885    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208   -0.9021    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.3054   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.3800   -0.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6433   -1.5455   -1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.2369    0.5018 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3470    1.0224    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -0.3329    0.7103 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4349    0.5000    0.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4787    0.4327   -1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.8126   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    2.0032   -1.0310 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119023D          

112116  0  0  0  0            999 V2000
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 49112  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]3([H])C(=C([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([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@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O11/c1-21(40)48-32-26(49-31(43)20-36(6,46)19-30(42)47-10)18-37(7)25-17-28(41)39(9)23(22-11-14-29(35(4,5)45)50-33(22)44)15-16-38(39,8)24(25)12-13-27(37)34(32,2)3/h17,22-24,26-29,32-33,41,44-46H,11-16,18-20H2,1-10H3/t22-,23-,24-,26-,27-,28+,29-,32+,33-,36+,37-,38+,39+/m1/s1

> <INCHI_KEY>
OQSCGTICQTZHSH-KCLRKXCRSA-N

> <FORMULA>
C39H62O11

> <MOLECULAR_WEIGHT>
706.914

> <EXACT_MASS>
706.429212816

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.46446258673006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,7S,10S,11S,14R,15R,16S)-5-(acetyloxy)-16-hydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-4-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.2877376819999977

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.117047438140883

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16442094663459

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5934488384217452

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
183.87470000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,7S,10S,11S,14R,15R,16S)-5-(acetyloxy)-16-hydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-4-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -7.1492    5.8112   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050    4.4502   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204    3.5463   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1331    3.9946    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8668    2.0965   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4659    1.5573   -1.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3319    2.1974   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8726    0.1967   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    1.6896   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    0.9836   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    1.1479    0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.0831   -1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.5570   -0.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9108   -0.3596   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -0.8751    0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3784    0.0885    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208   -0.9021    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.3054   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.3800   -0.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6433   -1.5455   -1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.2369    0.5018 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3470    1.0224    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -0.3329    0.7103 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4349    0.5000    0.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4787    0.4327   -1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.8126   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    2.0032   -1.0310 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9038    1.7795   -0.7774 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5073    3.0413   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203    1.3265   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510    0.7813    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528    2.3743    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    1.9310    0.4860 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6714    2.7710   -0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.4107    2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -0.8278    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -1.3860    1.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3417   -2.6500    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.6654    1.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7993   -3.1311    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -3.2185    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -2.2437    1.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9430   -2.6424    0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0369   -4.1608    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -2.3499    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -2.0459   -0.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0071   -2.2736   -0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -2.9622   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2412   -3.1360   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932   -3.4365   -2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669    5.9933   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597    6.4731   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9155    6.0070    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4947    1.4849    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9977    1.9162   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9834    1.7315   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281    3.2784   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3872    1.8757   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5105   -0.2624   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293    1.3537   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767    2.7842   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -0.1970    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    0.7354   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -0.7912   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.1084    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.0154    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    1.1488    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.2205   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    0.5494   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -1.4746   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    1.5219    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.7988    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    1.7121    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -1.3826    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    0.0248    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.5965   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    1.2069   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242   -0.0819   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    0.9520   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.8725   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    3.3971   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7119    3.7553    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422    2.8385    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    1.6701   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    0.2129   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6538    1.7677   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580    1.1111    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839    2.0350    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    3.0558   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    0.5831    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678   -1.0985    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -0.0354    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -1.6235    3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -2.6920    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -2.9550    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -3.4676    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.5593    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -3.7908    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -3.4736    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -2.9115   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -4.2575    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -2.3046    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490   -4.3592    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -4.4451   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -4.7408    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -2.2372    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -3.2186    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -1.4927    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -2.4670   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5205   -2.5243    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8540   -2.8895   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4381   -4.1979   -0.4237 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  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  1
 27 32  1  0
 32 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 46 13  1  0
 42 15  1  0
 39 17  1  0
 37 21  1  0
 33 24  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  0
  5 55  1  0
  7 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 13 62  1  1
 14 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 18 68  1  0
 19 69  1  6
 20 70  1  0
 22 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  6
 24 75  1  1
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 33 88  1  1
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 38 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  1
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 42102  1  1
 44103  1  0
 44104  1  0
 44105  1  0
 45106  1  0
 45107  1  0
 45108  1  0
 46109  1  6
 49110  1  0
 49111  1  0
 49112  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.149   5.811  -0.534  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.205   4.450  -0.894  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.720   3.546  -0.012  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.133   3.995   1.118  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.867   2.096  -0.193  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.466   1.557  -1.519  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.332   2.197  -2.615  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.873   0.197  -1.525  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.030   1.690  -1.894  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.170   0.984  -0.919  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.282   1.148   0.317  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.176   0.083  -1.334  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.384  -0.557  -0.352  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.911  -0.360  -0.587  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.170  -0.875   0.590  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.378   0.089   1.747  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.321  -0.902   0.348  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.878  -0.305  -0.679  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.389  -0.380  -0.847  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.643  -1.546  -1.514  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.986  -0.237   0.502  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.347   1.022   1.109  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414  -0.333   0.710  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.435   0.500   0.133  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.479   0.433  -1.388  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.899   0.813  -1.758  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.403   2.003  -1.031  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.904   1.780  -0.777  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.507   3.041  -0.199  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.620   1.327  -2.021  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.051   0.781   0.184  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.853   2.374   0.117  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.597   1.931   0.486  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.671   2.771  -0.130  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.497  -0.411   2.243  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.087  -0.828   2.708  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.536  -1.386   1.433  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.342  -2.650   1.198  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.095  -1.665   1.360  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.799  -3.131   0.968  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.596  -3.219   0.365  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.539  -2.244   1.063  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.943  -2.642   0.879  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.037  -4.161   0.651  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.805  -2.350   2.083  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.618  -2.046  -0.333  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.007  -2.274  -0.156  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.798  -2.962  -1.034  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.241  -3.136  -0.727  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.293  -3.437  -2.083  0.00  0.00           O+0
HETATM   51  H   UNK     0      -6.167   5.993  -0.049  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.360   6.473  -1.384  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.915   6.007   0.258  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.495   1.485   0.659  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.998   1.916  -0.135  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.983   1.732  -3.571  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.228   3.278  -2.617  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.387   1.876  -2.486  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.511  -0.262  -0.721  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.829   1.354  -2.930  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.777   2.784  -1.777  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.646  -0.197   0.663  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.736   0.735  -0.656  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.579  -0.791  -1.555  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.371  -0.108   2.227  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.635  -0.015   2.549  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.404   1.149   1.423  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.250   0.221  -1.376  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.616   0.549  -1.420  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.078  -1.475  -2.377  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.039   1.522   1.817  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.442   0.799   1.702  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.008   1.712   0.304  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.695  -1.383   0.351  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.426   0.025   0.439  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.300  -0.597  -1.751  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.846   1.207  -1.863  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.524  -0.082  -1.553  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.906   0.952  -2.860  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.383   2.873  -1.755  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.258   3.397  -0.922  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.712   3.755   0.008  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.042   2.838   0.764  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.178   1.670  -2.955  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.794   0.213  -1.992  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.654   1.768  -1.978  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.858   1.111   1.097  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.584   2.035   1.590  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.065   3.056  -0.996  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.730   0.583   2.668  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.268  -1.099   2.588  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.544  -0.035   3.187  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.262  -1.624   3.471  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.289  -2.692   1.800  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.436  -2.955   0.164  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.752  -3.468   1.714  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.668  -1.559   2.386  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.778  -3.791   1.856  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.469  -3.474   0.153  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.603  -2.912  -0.707  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.913  -4.258   0.414  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.281  -2.305   2.143  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.149  -4.359   0.722  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.773  -4.445  -0.375  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.590  -4.741   1.455  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.154  -2.237   2.981  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.490  -3.219   2.319  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.472  -1.493   1.973  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.223  -2.467  -1.278  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.521  -2.524   0.162  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.854  -2.890  -1.593  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.438  -4.198  -0.424  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   54   55                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   56   57   58                                             
CONECT    8    6   59                                                       
CONECT    9    6   10   60   61                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   46   62                                             
CONECT   14   13   15   63   64                                             
CONECT   15   14   16   17   42                                             
CONECT   16   15   65   66   67                                             
CONECT   17   15   18   39                                                  
CONECT   18   17   19   68                                                  
CONECT   19   18   20   21   69                                             
CONECT   20   19   70                                                       
CONECT   21   19   22   23   37                                             
CONECT   22   21   71   72   73                                             
CONECT   23   21   24   35   74                                             
CONECT   24   23   25   33   75                                             
CONECT   25   24   26   76   77                                             
CONECT   26   25   27   78   79                                             
CONECT   27   26   28   32   80                                             
CONECT   28   27   29   30   31                                             
CONECT   29   28   81   82   83                                             
CONECT   30   28   84   85   86                                             
CONECT   31   28   87                                                       
CONECT   32   27   33                                                       
CONECT   33   32   34   24   88                                             
CONECT   34   33   89                                                       
CONECT   35   23   36   90   91                                             
CONECT   36   35   37   92   93                                             
CONECT   37   36   38   39   21                                             
CONECT   38   37   94   95   96                                             
CONECT   39   37   40   17   97                                             
CONECT   40   39   41   98   99                                             
CONECT   41   40   42  100  101                                             
CONECT   42   41   43   15  102                                             
CONECT   43   42   44   45   46                                             
CONECT   44   43  103  104  105                                             
CONECT   45   43  106  107  108                                             
CONECT   46   43   47   13  109                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48  110  111  112                                             
CONECT   50   48                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  232    0
END

RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -7.1492    5.8112   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050    4.4502   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204    3.5463   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4659    1.5573   -1.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3319    2.1974   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4R,5R,11S,14R,15R,16S)-5-(Acetyloxy)-16-hydroxy-14-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-4-yl 1-methyl 3-hydroxy-3-methylpentanedioic acid	Generator
Methyl aeruginosic acid a	Generator

Chemical Formula

C₃₉H₆₂O₁₁

Average Mass

706.9140 Da

Monoisotopic Mass

706.42921 Da

IUPAC Name

(2S,4R,5R,7S,10S,11S,14R,15R,16S)-5-(acetyloxy)-16-hydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-4-yl 1-methyl (3S)-3-hydroxy-3-methylpentanedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C)(O)CC(=O)O[C@@H]1C[C@@]2(C)C(CCC3C2=C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H]2CC[C@@H](OC2O)C(C)(C)O)C(C)(C)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C39H62O11/c1-21(40)48-32-26(49-31(43)20-36(6,46)19-30(42)47-10)18-37(7)25-17-28(41)39(9)23(22-11-14-29(35(4,5)45)50-33(22)44)15-16-38(39,8)24(25)12-13-27(37)34(32,2)3/h17,22-24,26-29,32-33,41,44-46H,11-16,18-20H2,1-10H3/t22-,23-,24?,26-,27?,28+,29-,32+,33?,36?,37-,38+,39+/m1/s1

InChI Key

OQSCGTICQTZHSH-KCLRKXCRSA-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
Stropharia aeruginosa	NPAtlas	16176906

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	3.85	ALOGPS
logP	3.29	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	183.87 m³·mol⁻¹	ChemAxon
Polarizability	79.46 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

NPA005924

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for methyl aeruginosate A (NP0006044)

MOL for NP0006044 (methyl aeruginosate A)

3D MOL for NP0006044 (methyl aeruginosate A)

3D SDF for NP0006044 (methyl aeruginosate A)

3D-SDF for NP0006044 (methyl aeruginosate A)

PDB for NP0006044 (methyl aeruginosate A)

3D PDB for NP0006044 (methyl aeruginosate A)

SMILES for NP0006044 (methyl aeruginosate A)

INCHI for NP0006044 (methyl aeruginosate A)

Structure for NP0006044 (methyl aeruginosate A)

3D Structure for NP0006044 (methyl aeruginosate A)