NP-MRD: Showing NP-Card for Bionectriol D (NP0013377)

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Record Information

Version

2.0

Created at

2021-01-05 22:45:21 UTC

Updated at

2021-07-15 17:14:19 UTC

NP-MRD ID

NP0013377

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bionectriol D

Provided By

NPAtlas

Description

Bionectriol D is found in Clonostachys. Based on a literature review very few articles have been published on (2R,3S,4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S,20S)-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8,12-trienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106563D          

117117  0  0  0  0            999 V2000
   -9.5254    4.4927    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2927    3.7302    0.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1347    2.5371   -0.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3806    1.7315   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574    1.8398   -0.0926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4619    0.6911   -0.9405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4682   -0.4542   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.1164   -0.4977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0204    1.1231   -0.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8360    1.6303   -1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.5215    0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3955   -0.4824   -0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -1.7808   -0.6317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0350   -2.3007   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -3.4754    0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3057   -3.8930    0.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1755   -4.1010   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -4.5319   -0.7541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7729   -5.1551   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -3.9047   -1.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3635   -3.6163   -2.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -2.6328   -1.6752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2702   -1.9507   -2.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    1.5945   -0.0790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0126    2.9285    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    1.3279   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    0.5375    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.1507    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    0.4078    0.7433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3190    0.6967   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.2358    1.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1836    0.8296    3.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.2824    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    2.3932    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    3.6053    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    2.5899    1.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4736    3.7377    1.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    1.4170    1.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9666    1.0119    2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    0.4865    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879   -0.8246    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -1.5560    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728   -1.5925   -1.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5393   -0.6908   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -2.1315   -1.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8207   -3.0779   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647   -2.8123   -2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -2.4209   -3.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259   -3.8775   -2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7931    4.3316   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3871    4.1748    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3874    5.5892    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4570    3.2903    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894    4.3517    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0706    3.0158   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3857    1.2503    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2619    2.4628   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5694    0.9868   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436    2.6337   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    1.5076    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536    1.0200   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0433   -0.4821    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0717   -0.5372   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8291   -1.4015   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -0.7870   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -0.1157    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    1.9642    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970    2.7112   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.0731   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279    1.6042   -2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    0.1468    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.1252    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -3.3113    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -3.1299    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -4.8494    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -4.8982   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -5.3429   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -4.7531   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -4.6120   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -4.1798   -3.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -2.9711   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -1.7516   -3.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    1.8986   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    3.3554    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    2.6948    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    3.7024   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    1.7937   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    0.5166    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.9429    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -0.7277    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.6853    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -0.1548   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    2.3151    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -0.2230    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    1.4852    3.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    1.1679    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    0.3730    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    3.9230    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    4.4684    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    3.4057    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    2.8644   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    4.0770    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317    1.9859    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    1.9889    3.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152    0.2652    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    0.7669    3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    0.9197   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816   -1.5772    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306   -1.3467    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -2.6580    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -2.3922   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   -1.1111   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869   -1.2781   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865   -3.4462   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202   -2.5549    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -3.9983   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002   -4.8199   -2.8004 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 22 13  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  6  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
  6 61  1  6  0  0  0
  7 62  1  0  0  0  0
  7 63  1  0  0  0  0
  7 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
  9 67  1  1  0  0  0
 10 68  1  0  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 11 71  1  1  0  0  0
 13 72  1  1  0  0  0
 15 73  1  1  0  0  0
 16 74  1  0  0  0  0
 16 75  1  0  0  0  0
 17 76  1  0  0  0  0
 18 77  1  6  0  0  0
 19 78  1  0  0  0  0
 20 79  1  6  0  0  0
 21 80  1  0  0  0  0
 22 81  1  1  0  0  0
 23 82  1  0  0  0  0
 24 83  1  6  0  0  0
 25 84  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  0  0  0  0
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 29 91  1  1  0  0  0
 30 92  1  0  0  0  0
 31 93  1  6  0  0  0
 32 94  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 97  1  0  0  0  0
 35 98  1  0  0  0  0
 35 99  1  0  0  0  0
 35100  1  0  0  0  0
 36101  1  6  0  0  0
 37102  1  0  0  0  0
 38103  1  6  0  0  0
 39104  1  0  0  0  0
 39105  1  0  0  0  0
 39106  1  0  0  0  0
 40107  1  0  0  0  0
 42108  1  0  0  0  0
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 42110  1  0  0  0  0
 43111  1  1  0  0  0
 44112  1  0  0  0  0
 45113  1  6  0  0  0
 46114  1  0  0  0  0
 46115  1  0  0  0  0
 46116  1  0  0  0  0
 49117  1  0  0  0  0
M  END

     RDKit          3D

117117  0  0  0  0  0  0  0  0999 V2000
   -9.5254    4.4927    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2927    3.7302    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1347    2.5371   -0.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3806    1.7315   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574    1.8398   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619    0.6911   -0.9405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4682   -0.4542   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.1164   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    1.1231   -0.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8360    1.6303   -1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.5215    0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3955   -0.4824   -0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -1.7808   -0.6317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0350   -2.3007   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -3.4754    0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3057   -3.8930    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -4.1010   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -4.5319   -0.7541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7729   -5.1551   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -3.9047   -1.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3635   -3.6163   -2.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042106563D          

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    9.2202   -2.5549    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -3.9983   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002   -4.8199   -2.8004 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  1  0  0  0  0
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 22 13  1  0  0  0  0
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 46116  1  0  0  0  0
 49117  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H68O11/c1-12-19(2)13-20(3)14-26(9)36(49-38-35(45)34(44)33(43)29(18-39)48-38)27(10)17-24(7)31(41)22(5)15-21(4)30(40)23(6)16-25(8)32(42)28(11)37(46)47/h15-17,19-20,22-23,26-36,38-45H,12-14,18H2,1-11H3,(H,46,47)/b21-15+,24-17+,25-16+/t19-,20-,22-,23-,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,38-/m0/s1

> <INCHI_KEY>
IXACCXKOOUBCOZ-SMYMJKOMSA-N

> <FORMULA>
C38H68O11

> <MOLECULAR_WEIGHT>
700.951

> <EXACT_MASS>
700.47616301

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
79.76923411383633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4E,6S,7S,8E,10S,11S,12E,15R,16S,18S,20S)-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8,12-trienoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.451149475333334

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.207682392035071

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.57427038781866

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8475339572450117

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
190.91880000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4E,6S,7S,8E,10S,11S,12E,15R,16S,18S,20S)-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8,12-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117117  0  0  0  0  0  0  0  0999 V2000
   -9.5254    4.4927    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2927    3.7302    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1347    2.5371   -0.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3806    1.7315   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574    1.8398   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619    0.6911   -0.9405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4682   -0.4542   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.1164   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    1.1231   -0.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8360    1.6303   -1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.5215    0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3955   -0.4824   -0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -1.7808   -0.6317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0350   -2.3007   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -3.4754    0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3057   -3.8930    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -4.1010   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -4.5319   -0.7541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7729   -5.1551   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3635   -3.6163   -2.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -2.6328   -1.6752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2702   -1.9507   -2.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0126    2.9285    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    1.3279   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    0.5375    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.1507    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    0.4078    0.7433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3190    0.6967   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.2358    1.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1836    0.8296    3.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.2824    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    2.3932    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    3.6053    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    2.5899    1.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4736    3.7377    1.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    1.4170    1.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9666    1.0119    2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    0.4865    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879   -0.8246    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -1.5560    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728   -1.5925   -1.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5393   -0.6908   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -2.1315   -1.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8207   -3.0779   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647   -2.8123   -2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -2.4209   -3.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259   -3.8775   -2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7931    4.3316   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3871    4.1748    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3874    5.5892    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4570    3.2903    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894    4.3517    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0706    3.0158   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3857    1.2503    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2619    2.4628   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5694    0.9868   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436    2.6337   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    1.5076    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536    1.0200   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0433   -0.4821    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0717   -0.5372   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8291   -1.4015   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -0.7870   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -0.1157    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    1.9642    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970    2.7112   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.0731   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279    1.6042   -2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    0.1468    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.1252    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -3.3113    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -3.1299    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -4.8494    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -4.8982   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -5.3429   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -4.7531   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -4.6120   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -4.1798   -3.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -2.9711   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -1.7516   -3.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    1.8986   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    3.3554    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    2.6948    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    3.7024   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    1.7937   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    0.5166    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.9429    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -0.7277    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.6853    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905   -0.1548   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    2.3151    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -0.2230    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    1.4852    3.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    1.1679    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    0.3730    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    3.9230    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    4.4684    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    3.4057    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    2.8644   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    4.0770    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317    1.9859    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    1.9889    3.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152    0.2652    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    0.7669    3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    0.9197   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816   -1.5772    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306   -1.3467    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -2.6580    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -2.3922   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   -1.1111   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869   -1.2781   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865   -3.4462   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202   -2.5549    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -3.9983   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002   -4.8199   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
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 24 26  1  0
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 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
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  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  6
  7 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  1
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 49117  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.525   4.493   0.182  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.293   3.730   0.603  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.135   2.537  -0.387  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.381   1.732  -0.235  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.857   1.840  -0.093  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.462   0.691  -0.941  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.468  -0.454  -0.895  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.089   0.116  -0.498  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.020   1.123  -0.561  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.836   1.630  -1.947  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.691   0.522   0.011  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.396  -0.482  -0.871  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.400  -1.781  -0.632  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.035  -2.301  -0.690  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.070  -3.475   0.044  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.306  -3.893   0.516  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.176  -4.101  -0.549  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.755  -4.532  -0.754  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.773  -5.155  -0.030  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.340  -3.905  -1.995  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.363  -3.616  -2.951  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.100  -2.633  -1.675  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.270  -1.951  -2.882  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.662   1.595  -0.079  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.013   2.929   0.557  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.249   1.328  -0.027  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.370   0.538   0.842  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.371  -0.151   1.879  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.885   0.408   0.743  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.319   0.697  -0.524  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.536   1.236   1.807  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.184   0.830   3.214  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.022   1.282   1.623  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.630   2.393   1.284  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.731   3.605   1.093  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.057   2.590   1.052  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.474   3.738   1.734  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.975   1.417   1.387  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.967   1.012   2.789  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.918   0.487   0.287  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.888  -0.825   0.297  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.912  -1.556   1.584  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.873  -1.593  -1.017  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.539  -0.691  -2.018  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.229  -2.131  -1.298  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.821  -3.078  -0.309  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.265  -2.812  -2.622  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.039  -2.421  -3.504  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.426  -3.878  -2.846  0.00  0.00           O+0
HETATM   50  H   UNK     0      -9.793   4.332  -0.882  0.00  0.00           H+0
HETATM   51  H   UNK     0     -10.387   4.175   0.793  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.387   5.589   0.327  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.457   3.290   1.597  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.389   4.352   0.558  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.071   3.016  -1.385  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.386   1.250   0.764  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.262   2.463  -0.281  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.569   0.987  -1.015  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.044   2.634  -0.256  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.793   1.508   0.976  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.454   1.020  -1.987  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.043  -0.482   0.028  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.072  -0.537  -1.820  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.829  -1.401  -0.901  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.939  -0.787  -1.087  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.270  -0.116   0.590  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.303   1.964   0.148  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.497   2.711  -1.947  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.062   1.073  -2.524  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.728   1.604  -2.598  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.964   0.147   0.975  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.723  -2.125   0.361  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.679  -3.311   0.981  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.667  -3.130   1.221  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.210  -4.849   1.061  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.910  -4.898  -1.054  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.079  -5.343  -1.097  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.644  -4.753  -0.283  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.078  -4.612  -2.475  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.492  -4.180  -3.756  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.106  -2.971  -1.347  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.375  -1.752  -3.235  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.801   1.899  -1.225  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.128   3.355   1.116  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.755   2.695   1.356  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.359   3.702  -0.104  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.478   1.794  -0.755  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.878   0.517   2.613  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.022  -0.943   1.514  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.366  -0.728   2.530  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.063  -0.685   0.960  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.490  -0.155  -1.012  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.152   2.315   1.746  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.391  -0.223   3.444  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.882   1.485   3.859  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.189   1.168   3.554  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.555   0.373   1.763  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.320   3.923   2.049  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.343   4.468   0.703  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.002   3.406   0.288  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.178   2.864  -0.038  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.772   4.077   2.322  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.032   1.986   1.305  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.775   1.989   3.403  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.315   0.265   3.183  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.010   0.767   3.189  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.897   0.920  -0.769  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.882  -1.577   2.058  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.731  -1.347   2.250  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.018  -2.658   1.305  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.099  -2.392  -0.964  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.042  -1.111  -2.774  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.987  -1.278  -1.370  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.787  -3.446  -0.815  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.220  -2.555   0.585  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.268  -3.998  -0.121  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.800  -4.820  -2.800  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4    5   55                                             
CONECT    4    3   56   57   58                                             
CONECT    5    3    6   59   60                                             
CONECT    6    5    7    8   61                                             
CONECT    7    6   62   63   64                                             
CONECT    8    6    9   65   66                                             
CONECT    9    8   10   11   67                                             
CONECT   10    9   68   69   70                                             
CONECT   11    9   12   24   71                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   22   72                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   18   73                                             
CONECT   16   15   17   74   75                                             
CONECT   17   16   76                                                       
CONECT   18   15   19   20   77                                             
CONECT   19   18   78                                                       
CONECT   20   18   21   22   79                                             
CONECT   21   20   80                                                       
CONECT   22   20   23   13   81                                             
CONECT   23   22   82                                                       
CONECT   24   11   25   26   83                                             
CONECT   25   24   84   85   86                                             
CONECT   26   24   27   87                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   88   89   90                                             
CONECT   29   27   30   31   91                                             
CONECT   30   29   92                                                       
CONECT   31   29   32   33   93                                             
CONECT   32   31   94   95   96                                             
CONECT   33   31   34   97                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   98   99  100                                             
CONECT   36   34   37   38  101                                             
CONECT   37   36  102                                                       
CONECT   38   36   39   40  103                                             
CONECT   39   38  104  105  106                                             
CONECT   40   38   41  107                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  108  109  110                                             
CONECT   43   41   44   45  111                                             
CONECT   44   43  112                                                       
CONECT   45   43   46   47  113                                             
CONECT   46   45  114  115  116                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47  117                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   13                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   42                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   49                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  234    0
END

RDKit          3D

117117  0  0  0  0  0  0  0  0999 V2000
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 32 95  1  0
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 33 97  1  0
 35 98  1  0
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 35100  1  0
 36101  1  6
 37102  1  0
 38103  1  6
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 39105  1  0
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 40107  1  0
 42108  1  0
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 42110  1  0
 43111  1  1
 44112  1  0
 45113  1  6
 46114  1  0
 46115  1  0
 46116  1  0
 49117  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S,4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S,20S)-3,7,11-Trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8,12-trienoate	Generator

Chemical Formula

C₃₈H₆₈O₁₁

Average Mass

700.9510 Da

Monoisotopic Mass

700.47616 Da

IUPAC Name

(2R,3S,4E,6S,7S,8E,10S,11S,12E,15R,16S,18S,20S)-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8,12-trienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)C(O)=O

InChI Identifier

InChI=1S/C38H68O11/c1-12-19(2)13-20(3)14-26(9)36(49-38-35(45)34(44)33(43)29(18-39)48-38)27(10)17-24(7)31(41)22(5)15-21(4)30(40)23(6)16-25(8)32(42)28(11)37(46)47/h15-17,19-20,22-23,26-36,38-45H,12-14,18H2,1-11H3,(H,46,47)/b21-15+,24-17+,25-16+/t19-,20-,22-,23-,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,38-/m0/s1

InChI Key

IXACCXKOOUBCOZ-SMYMJKOMSA-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
Clonostachys	NPAtlas	25302529

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	3.44	ALOGPS
logP	4.45	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-0.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	190.92 m³·mol⁻¹	ChemAxon
Polarizability	79.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011868

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58121885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101888806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bionectriol D (NP0013377)

MOL for NP0013377 (Bionectriol D)

3D MOL for NP0013377 (Bionectriol D)

3D SDF for NP0013377 (Bionectriol D)

3D-SDF for NP0013377 (Bionectriol D)

PDB for NP0013377 (Bionectriol D)

3D PDB for NP0013377 (Bionectriol D)

SMILES for NP0013377 (Bionectriol D)

INCHI for NP0013377 (Bionectriol D)

Structure for NP0013377 (Bionectriol D)

3D Structure for NP0013377 (Bionectriol D)