NP-MRD: Showing NP-Card for cochinchinoid E (NP0043535)

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Record Information

Version

2.0

Created at

2021-06-21 00:55:03 UTC

Updated at

2021-06-30 00:19:16 UTC

NP-MRD ID

NP0043535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cochinchinoid E

Provided By

JEOL Database JEOL Logo

Description

cochinchinoid E is found in Walsura cochinchinensis. cochinchinoid E was first documented in 2013 (Han, M. -L., et al.). Based on a literature review very few articles have been published on (1R,2R,3S,5S,6R,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-tris(acetyloxy)-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²¹]Henicosan-18-yl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102553D          

 96102  0  0  0  0            999 V2000
   -3.1084    4.0548    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    3.9823    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    4.8221   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    6.0318   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    4.6040   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    5.3387   -2.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    3.5014   -1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    3.1678   -2.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1433    2.3286   -3.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5731    0.9056   -2.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7565    1.0509   -2.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    1.2016   -3.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    1.3145   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    1.2563   -4.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    0.0653   -1.9714 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7283   -0.4006   -2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -1.1269   -1.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1008   -2.1037   -2.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6868   -2.4554   -3.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -2.8157   -4.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.1069   -5.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -2.8936   -4.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -3.3932   -1.5103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9110   -3.2454   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0438   -2.2171    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -4.6343    0.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5908   -5.2317   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -5.0463    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -5.8067   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149   -6.4611   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -6.1213   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -4.5153    2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -3.8522    2.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -3.7570    4.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -3.1815    2.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240   -3.9704    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.8271    0.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3787   -1.8108   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6468   -2.5887   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -0.6868    1.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5933   -0.1195    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.2481    2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.9711    3.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.0009    3.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.4509    0.3373 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8338    1.6097    1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    2.8127    0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4603    2.3597   -1.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8804    2.3359   -1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.0182   -0.8164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7689    4.1071    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    4.9141    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    3.1492    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    3.1307    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    6.1880   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    5.9397   -2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    6.9354   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    4.0923   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    2.2335   -3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    2.8895   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.3459   -3.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    1.1111   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    2.3219   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    0.5724   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -1.4391   -3.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.3133   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.1807   -3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -0.5896   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.5614   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -3.9383   -5.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -3.3885   -6.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.2140   -5.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -3.7543   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -4.1749   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -2.2493    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -2.4117   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -1.1807    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -5.3850    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -4.4372    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -5.9877   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -6.5840   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -2.6155    2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -1.9568   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -3.3714   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -3.0727    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -1.1237    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    1.2961    4.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    1.8554    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.3022    3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.0766    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    3.2594    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    3.5192    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    1.7118   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    3.3489   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    1.9918   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192    1.2857   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  6  0  0  0
  8  7  1  0  0  0  0
  8 48  1  0  0  0  0
 10 11  1  0  0  0  0
 48 50  1  0  0  0  0
 45 46  1  0  0  0  0
 15 10  1  0  0  0  0
 17 68  1  1  0  0  0
 40 41  1  0  0  0  0
 15 50  1  0  0  0  0
 24 25  1  6  0  0  0
  2  1  1  0  0  0  0
 48 47  1  0  0  0  0
 47 46  1  0  0  0  0
  7  5  1  0  0  0  0
 50 96  1  1  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 42 43  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  1  0  0  0  0
 12 14  2  0  0  0  0
 50 45  1  0  0  0  0
 18 19  1  0  0  0  0
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  3  4  1  0  0  0  0
  9  8  1  0  0  0  0
  5  3  1  0  0  0  0
 17 18  1  0  0  0  0
 38 37  1  0  0  0  0
 24 26  1  0  0  0  0
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 32 26  1  0  0  0  0
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 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 23 18  1  0  0  0  0
 37 36  1  6  0  0  0
  3  2  2  0  0  0  0
 27 31  2  0  0  0  0
 48 49  1  6  0  0  0
 42 44  2  0  0  0  0
 15 16  1  6  0  0  0
  9 10  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  2  0  0  0  0
 28 27  1  0  0  0  0
 26 27  1  0  0  0  0
 41 42  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
  2 54  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
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
  8 58  1  6  0  0  0
 10 61  1  6  0  0  0
 45 90  1  6  0  0  0
 40 86  1  1  0  0  0
 23 73  1  0  0  0  0
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 49 93  1  0  0  0  0
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M  END

     RDKit          3D

 96102  0  0  0  0  0  0  0  0999 V2000
   -3.1084    4.0548    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    3.9823    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    4.8221   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    6.0318   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    4.6040   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    5.3387   -2.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    3.5014   -1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    3.1678   -2.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1433    2.3286   -3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.9056   -2.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7565    1.0509   -2.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    1.2016   -3.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    1.3145   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    1.2563   -4.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    0.0653   -1.9714 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7283   -0.4006   -2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -1.1269   -1.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1008   -2.1037   -2.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6868   -2.4554   -3.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -2.8157   -4.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.1069   -5.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -2.8936   -4.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -3.3932   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -3.2454   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0438   -2.2171    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -4.6343    0.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5908   -5.2317   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -5.0463    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -5.8067   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149   -6.4611   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -6.1213   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -4.5153    2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -3.8522    2.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -3.7570    4.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -3.1815    2.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240   -3.9704    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.8271    0.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3787   -1.8108   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6468   -2.5887   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -0.6868    1.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5933   -0.1195    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.2481    2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.9711    3.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.0009    3.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.4509    0.3373 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8338    1.6097    1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102553D          

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  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
  8 58  1  6  0  0  0
 10 61  1  6  0  0  0
 45 90  1  6  0  0  0
 40 86  1  1  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 18 69  1  6  0  0  0
 49 93  1  0  0  0  0
 49 94  1  0  0  0  0
 49 95  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
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
 13 62  1  0  0  0  0
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 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 35 82  1  1  0  0  0
 26 78  1  1  0  0  0
 31 81  1  0  0  0  0
 29 80  1  0  0  0  0
 28 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/C(=O)O[C@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC([H])([H])[C@]13C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]3([H])O[C@@]123)C1=C([H])OC([H])=C1[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O13/c1-10-17(2)31(41)48-23-13-24(46-19(4)39)35(8)26-22(45-18(3)38)14-34(7)28(21-11-12-43-15-21)49-32(42)30-37(34,50-30)36(26,9)29(47-20(5)40)25-27(35)33(23,6)16-44-25/h10-12,15,22-30H,13-14,16H2,1-9H3/b17-10+/t22-,23+,24-,25+,26+,27-,28-,29+,30+,33+,34-,35+,36-,37+/m0/s1

> <INCHI_KEY>
SXZZYBTVBRKLSN-LUJQMMCMSA-N

> <FORMULA>
C37H46O13

> <MOLECULAR_WEIGHT>
698.762

> <EXACT_MASS>
698.293841541

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.31178614723072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5S,6R,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-tris(acetyloxy)-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,21}]henicosan-18-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.1054338416666663

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8512042850631345

> <JCHEM_POLAR_SURFACE_AREA>
166.39999999999998

> <JCHEM_REFRACTIVITY>
169.4683

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,5S,6R,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-tris(acetyloxy)-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,21}]henicosan-18-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96102  0  0  0  0  0  0  0  0999 V2000
   -3.1084    4.0548    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    3.9823    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    4.8221   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    6.0318   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    4.6040   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    5.3387   -2.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    3.5014   -1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    3.1678   -2.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1433    2.3286   -3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.9056   -2.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7565    1.0509   -2.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    1.2016   -3.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    1.3145   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    1.2563   -4.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    0.0653   -1.9714 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7283   -0.4006   -2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -1.1269   -1.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1008   -2.1037   -2.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6868   -2.4554   -3.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -2.8157   -4.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.1069   -5.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -2.8936   -4.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -3.3932   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -3.2454   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0438   -2.2171    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -4.6343    0.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5908   -5.2317   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -5.0463    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9149   -6.4611   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -6.1213   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8787   -3.7570    4.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -3.1815    2.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240   -3.9704    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.8271    0.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3787   -1.8108   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6468   -2.5887   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -0.6868    1.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5933   -0.1195    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.2481    2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.9711    3.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.0009    3.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.4509    0.3373 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8338    1.6097    1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    2.8127    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    2.3597   -1.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8804    2.3359   -1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.0182   -0.8164 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0224    2.2335   -3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    2.8895   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.3459   -3.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    1.1111   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    2.3219   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6765   -1.4391   -3.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.3133   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1564   -0.5896   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.5614   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -3.9383   -5.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -3.3885   -6.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.2140   -5.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -3.7543   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -4.1749   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -2.2493    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -2.4117   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -1.1807    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -5.3850    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -4.4372    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -5.9877   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -6.5840   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4172   -1.9568   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -3.3714   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -3.0727    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -1.1237    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    1.2961    4.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    1.8554    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.3022    3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.0766    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    3.2594    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    3.5192    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    1.7118   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    3.3489   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    1.9918   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192    1.2857   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  6
  8  7  1  0
  8 48  1  0
 10 11  1  0
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 15 10  1  0
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 40 41  1  0
 15 50  1  0
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  2  1  1  0
 48 47  1  0
 47 46  1  0
  7  5  1  0
 50 96  1  1
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 11 12  1  0
 42 43  1  0
 12 13  1  0
 15 17  1  0
 12 14  2  0
 50 45  1  0
 18 19  1  0
 45 40  1  0
 19 20  1  0
 40 38  1  0
 20 21  1  0
 17 38  1  0
 20 22  2  0
 24 37  1  0
  3  4  1  0
  9  8  1  0
  5  3  1  0
 17 18  1  0
 38 37  1  0
 24 26  1  0
 37 35  1  0
 35 33  1  0
 33 32  1  0
 32 26  1  0
 24 23  1  0
 33 34  2  0
 35 36  1  0
 23 18  1  0
 37 36  1  6
  3  2  2  0
 27 31  2  0
 48 49  1  6
 42 44  2  0
 15 16  1  6
  9 10  1  0
 31 30  1  0
 30 29  1  0
 29 28  2  0
 28 27  1  0
 26 27  1  0
 41 42  1  0
 43 87  1  0
 43 88  1  0
 43 89  1  0
  2 54  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  9 59  1  0
  9 60  1  0
  8 58  1  6
 10 61  1  6
 45 90  1  6
 40 86  1  1
 23 73  1  0
 23 74  1  0
 18 69  1  6
 49 93  1  0
 49 94  1  0
 49 95  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 47 91  1  0
 47 92  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 35 82  1  1
 26 78  1  1
 31 81  1  0
 29 80  1  0
 28 79  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.108   4.055   1.038  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.923   3.982   0.129  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.594   4.822  -0.875  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.377   6.032  -1.300  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.357   4.604  -1.697  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.023   5.339  -2.614  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.320   3.501  -1.291  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.522   3.168  -2.014  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.143   2.329  -3.267  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.573   0.906  -2.969  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.757   1.051  -2.419  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.766   1.202  -3.324  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.080   1.315  -2.615  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.627   1.256  -4.536  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.468   0.065  -1.971  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.728  -0.401  -2.738  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.664  -1.127  -1.260  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.101  -2.104  -2.195  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.687  -2.455  -3.343  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.003  -2.816  -4.463  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.952  -3.107  -5.579  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.219  -2.894  -4.551  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.580  -3.393  -1.510  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.911  -3.245  -0.014  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.044  -2.217   0.237  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.360  -4.634   0.598  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.591  -5.232  -0.036  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.953  -5.046   0.348  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.712  -5.807  -0.509  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.915  -6.461  -1.389  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.636  -6.121  -1.093  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.585  -4.515   2.029  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.707  -3.852   2.834  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.879  -3.757   4.041  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.447  -3.182   2.186  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.124  -3.970   1.215  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.389  -2.827   0.699  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.379  -1.811  -0.007  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.647  -2.589  -0.450  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.805  -0.687   1.027  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.593  -0.120   1.596  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.653   0.248   2.907  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.602   0.971   3.287  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.569  -0.001   3.676  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.590   0.451   0.337  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.834   1.610   1.166  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.586   2.813   0.376  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.460   2.360  -1.092  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.880   2.336  -1.693  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.801   1.018  -0.816  0.00  0.00           C+0
HETATM   51  H   UNK     0      -2.769   4.107   2.078  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.756   4.914   0.857  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.713   3.149   0.925  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.279   3.131   0.345  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.288   6.188  -0.720  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.678   5.940  -2.349  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.767   6.935  -1.193  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.027   4.092  -2.321  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.022   2.233  -3.913  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.398   2.890  -3.843  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.503   0.346  -3.911  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.889   1.111  -3.322  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.197   2.322  -2.212  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.140   0.572  -1.814  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.676  -1.439  -3.063  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.643  -0.313  -2.148  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.897   0.181  -3.650  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.156  -0.590  -0.777  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.990  -1.561  -2.543  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.605  -3.938  -5.300  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.390  -3.389  -6.473  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.541  -2.214  -5.804  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.456  -3.754  -2.061  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.181  -4.175  -1.641  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.402  -2.249   1.271  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.902  -2.412  -0.416  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.756  -1.181   0.073  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.567  -5.385   0.470  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.330  -4.437   1.159  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.773  -5.988  -0.613  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.881  -6.584  -1.714  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.069  -2.615   2.865  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.417  -1.957  -0.884  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.404  -3.371  -1.175  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.137  -3.073   0.403  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.426  -1.124   1.817  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.532   1.296   4.329  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.725   1.855   2.656  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.460   0.302   3.184  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.571   0.077   0.034  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.667   3.259   0.769  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.404   3.519   0.550  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.572   1.712  -1.119  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.302   3.349  -1.698  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.902   1.992  -2.728  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.819   1.286  -0.387  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54                                                  
CONECT    3    4    5    2                                                  
CONECT    4    3   55   56   57                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7   48    9   58                                             
CONECT    9    8   10   59   60                                             
CONECT   10   11   15    9   61                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   62   63   64                                             
CONECT   14   12                                                            
CONECT   15   10   50   17   16                                             
CONECT   16   15   65   66   67                                             
CONECT   17   68   15   38   18                                             
CONECT   18   19   17   23   69                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   70   71   72                                             
CONECT   22   20                                                            
CONECT   23   24   18   73   74                                             
CONECT   24   25   37   26   23                                             
CONECT   25   24   75   76   77                                             
CONECT   26   24   32   27   78                                             
CONECT   27   31   28   26                                                  
CONECT   28   29   27   79                                                  
CONECT   29   30   28   80                                                  
CONECT   30   31   29                                                       
CONECT   31   27   30   81                                                  
CONECT   32   33   26                                                       
CONECT   33   35   32   34                                                  
CONECT   34   33                                                            
CONECT   35   37   33   36   82                                             
CONECT   36   35   37                                                       
CONECT   37   24   38   35   36                                             
CONECT   38   39   40   17   37                                             
CONECT   39   38   83   84   85                                             
CONECT   40   41   45   38   86                                             
CONECT   41   40   42                                                       
CONECT   42   43   44   41                                                  
CONECT   43   42   87   88   89                                             
CONECT   44   42                                                            
CONECT   45   46   50   40   90                                             
CONECT   46   45   47                                                       
CONECT   47   48   46   91   92                                             
CONECT   48    8   50   47   49                                             
CONECT   49   48   93   94   95                                             
CONECT   50   48   15   96   45                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   31                                                            
CONECT   82   35                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   45                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
CONECT   93   49                                                            
CONECT   94   49                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  204    0
END

RDKit          3D

96102  0  0  0  0  0  0  0  0999 V2000
   -3.1084    4.0548    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    3.9823    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    4.8221   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    6.0318   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    4.6040   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    5.3387   -2.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    3.5014   -1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    3.1678   -2.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1433    2.3286   -3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.9056   -2.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7565    1.0509   -2.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    1.2016   -3.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    1.3145   -2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    1.2563   -4.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    0.0653   -1.9714 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7283   -0.4006   -2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -1.1269   -1.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1008   -2.1037   -2.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6868   -2.4554   -3.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -2.8157   -4.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.1069   -5.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -2.8936   -4.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -3.3932   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -3.2454   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0438   -2.2171    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -4.6343    0.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5908   -5.2317   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -5.0463    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -5.8067   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149   -6.4611   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -6.1213   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -4.5153    2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -3.8522    2.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -3.7570    4.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -3.1815    2.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240   -3.9704    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.8271    0.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3787   -1.8108   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6468   -2.5887   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -0.6868    1.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5933   -0.1195    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.2481    2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.9711    3.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.0009    3.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.4509    0.3373 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8338    1.6097    1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    2.8127    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    2.3597   -1.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8804    2.3359   -1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.0182   -0.8164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7689    4.1071    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    4.9141    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    3.1492    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    3.1307    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    6.1880   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    5.9397   -2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    6.9354   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    4.0923   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    2.2335   -3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    2.8895   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.3459   -3.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    1.1111   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    2.3219   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    0.5724   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -1.4391   -3.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.3133   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.1807   -3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -0.5896   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.5614   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -3.9383   -5.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -3.3885   -6.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.2140   -5.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -3.7543   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -4.1749   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -2.2493    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -2.4117   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -1.1807    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -5.3850    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -4.4372    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -5.9877   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -6.5840   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -2.6155    2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -1.9568   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -3.3714   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -3.0727    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -1.1237    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    1.2961    4.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    1.8554    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.3022    3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.0766    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    3.2594    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    3.5192    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    1.7118   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    3.3489   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    1.9918   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192    1.2857   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  6
  8  7  1  0
  8 48  1  0
 10 11  1  0
 48 50  1  0
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 48 47  1  0
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  7  5  1  0
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 11 12  1  0
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  3  2  2  0
 27 31  2  0
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 29 80  1  0
 28 79  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,3S,5S,6R,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-Tris(acetyloxy)-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.0,.0,.0,.0,]henicosan-18-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₇H₄₆O₁₃

Average Mass

698.7620 Da

Monoisotopic Mass

698.29384 Da

IUPAC Name

(1R,2R,3S,5S,6R,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-tris(acetyloxy)-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,21}]henicosan-18-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/C(=O)O[C@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC([H])([H])[C@]13C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]3([H])O[C@@]123)C1=C([H])OC([H])=C1[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H46O13/c1-10-17(2)31(41)48-23-13-24(46-19(4)39)35(8)26-22(45-18(3)38)14-34(7)28(21-11-12-43-15-21)49-32(42)30-37(34,50-30)36(26,9)29(47-20(5)40)25-27(35)33(23,6)16-44-25/h10-12,15,22-30H,13-14,16H2,1-9H3/b17-10+/t22-,23+,24-,25+,26+,27-,28-,29+,30+,33+,34-,35+,36-,37+/m0/s1

InChI Key

SXZZYBTVBRKLSN-LUJQMMCMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Walsura cochinchinensis	JEOL database	Han, M. -L., et al, J. Nat. Prod. 76, 1319 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.28	ALOGPS
logP	3.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	166.4 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.47 m³·mol⁻¹	ChemAxon
Polarizability	70.31 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71747863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Han, M. -L., et al. (2013). Han, M. -L., et al, J. Nat. Prod. 76, 1319 (2013). J. Nat. Prod..

Showing NP-Card for cochinchinoid E (NP0043535)

MOL for NP0043535 (cochinchinoid E)

3D MOL for NP0043535 (cochinchinoid E)

3D SDF for NP0043535 (cochinchinoid E)

3D-SDF for NP0043535 (cochinchinoid E)

PDB for NP0043535 (cochinchinoid E)

3D PDB for NP0043535 (cochinchinoid E)

SMILES for NP0043535 (cochinchinoid E)

INCHI for NP0043535 (cochinchinoid E)

Structure for NP0043535 (cochinchinoid E)

3D Structure for NP0043535 (cochinchinoid E)