NP-MRD: Showing NP-Card for trilobatin I (NP0030670)

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Record Information

Version

2.0

Created at

2021-06-19 21:57:50 UTC

Updated at

2021-06-29 23:58:47 UTC

NP-MRD ID

NP0030670

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trilobatin I

Provided By

JEOL Database JEOL Logo

Description

trilobatin I is found in Bazzania trilobata. trilobatin I was first documented in 2003 (Scher, J. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123573D          

108113  0  0  0  0            999 V2000
   -3.2162    0.3274   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -0.2807   -2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    0.4393   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -0.0588   -3.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.7526   -3.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.1640   -4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    0.9024   -4.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    2.2279   -3.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    2.9976   -4.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.8137   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    4.1142   -2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    2.0866   -3.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -1.6148   -2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -2.3387   -2.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8060   -2.4441   -0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2001   -1.2387   -0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.2648    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.4195    0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.0155    0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6967    0.9861    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    0.2978    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.0290    3.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.1023    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    0.1277    1.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3828   -0.9430    0.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0532   -2.3614    0.9154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8761   -3.4737    0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7009   -4.6693    1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -3.6546   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -2.7758   -2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -4.9437   -1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -0.7888    0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.4641   -0.1257 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7226    1.6018    0.7534 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2943    1.5000    2.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    1.5302    0.8842 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7562    2.5139    1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    1.6743    3.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    2.5239    2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    3.0705    3.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    3.9140    3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434    4.4426    4.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    4.2306    2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6706    5.0741    2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    3.7012    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    2.8392    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185    2.2592    0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2722    3.3018   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    3.8545    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    4.6760   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    4.9650   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    5.6649   -2.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    4.4828   -2.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    4.7718   -3.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    3.6532   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -3.5429   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -4.4656   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -5.4497   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -5.4441    0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -6.3644   -1.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -4.5238   -2.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -3.7582   -2.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3531   -3.8277   -4.1878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4272   -5.2153   -4.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -3.1396   -4.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4868   -1.7296   -4.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    1.4673   -3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -1.0880   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -0.8793   -4.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762    0.4229   -4.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    2.4802   -4.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    4.4012   -3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    2.5574   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -1.8217   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -2.6674   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    0.9912   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -0.0388    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.8300   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -2.5588    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -2.4152    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -3.2493    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -4.9685    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -4.8951   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    0.4550   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.5481   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    2.5749    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    0.5546    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    1.7901   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    2.4913    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323    1.6651    4.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    2.8493    4.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    4.9925    4.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226    5.2137    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    3.9461    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    1.9348   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    3.6227    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    5.0573   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    5.3820   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    5.3745   -4.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    3.2469   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -3.5529    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -6.9168   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -4.3064   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -3.4101   -4.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -5.6417   -4.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920   -3.4412   -4.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -3.4301   -5.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983   -1.3446   -5.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0  0  0  0
 46 47  1  0  0  0  0
 47 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 38  2  0  0  0  0
 58 60  1  0  0  0  0
 41 42  1  0  0  0  0
 34 36  1  0  0  0  0
 43 44  1  0  0  0  0
 58 59  2  0  0  0  0
 20 21  1  0  0  0  0
 26 27  1  0  0  0  0
 21 22  2  0  0  0  0
 62 63  1  0  0  0  0
 19 17  1  0  0  0  0
 15 14  1  0  0  0  0
 47 48  1  0  0  0  0
 14 13  1  0  0  0  0
 48 55  2  0  0  0  0
 24 25  1  0  0  0  0
 55 53  1  0  0  0  0
 15 16  1  0  0  0  0
 53 51  2  0  0  0  0
 25 32  1  0  0  0  0
 51 50  1  0  0  0  0
 63 64  1  0  0  0  0
 50 49  2  0  0  0  0
 49 48  1  0  0  0  0
 53 54  1  0  0  0  0
 63 65  1  0  0  0  0
 51 52  1  0  0  0  0
 34 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 16  1  0  0  0  0
 65 66  1  0  0  0  0
 24 36  1  0  0  0  0
  8 10  1  0  0  0  0
 46 45  2  0  0  0  0
 10 12  2  0  0  0  0
 36 37  1  0  0  0  0
 12  5  1  0  0  0  0
 45 43  1  0  0  0  0
  5  6  2  0  0  0  0
 15 56  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 43 41  2  0  0  0  0
  8  9  1  0  0  0  0
 14 62  1  0  0  0  0
 10 11  1  0  0  0  0
 41 40  1  0  0  0  0
  5  4  1  0  0  0  0
 40 39  2  0  0  0  0
  4  3  2  0  0  0  0
 39 46  1  0  0  0  0
  3  2  1  0  0  0  0
  2 13  1  0  0  0  0
 62 61  1  0  0  0  0
  2  1  2  0  0  0  0
 61 57  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
 57 56  2  0  0  0  0
 27 29  1  0  0  0  0
 33 34  1  0  0  0  0
 29 31  1  0  0  0  0
 57 58  1  0  0  0  0
 29 30  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 32 33  1  0  0  0  0
 24 77  1  1  0  0  0
 25 78  1  6  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  6  0  0  0
 36 88  1  6  0  0  0
 35 87  1  0  0  0  0
 37 89  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
 27 81  1  6  0  0  0
 15 75  1  1  0  0  0
 14 74  1  1  0  0  0
 62103  1  1  0  0  0
 56101  1  0  0  0  0
 60102  1  0  0  0  0
 63104  1  6  0  0  0
 64105  1  0  0  0  0
 65106  1  0  0  0  0
 65107  1  0  0  0  0
 66108  1  0  0  0  0
 45 94  1  0  0  0  0
 40 91  1  0  0  0  0
 47 95  1  6  0  0  0
 19 76  1  6  0  0  0
 38 90  1  0  0  0  0
 42 92  1  0  0  0  0
 44 93  1  0  0  0  0
 55100  1  0  0  0  0
 50 97  1  0  0  0  0
 49 96  1  0  0  0  0
 54 99  1  0  0  0  0
 52 98  1  0  0  0  0
 12 73  1  0  0  0  0
  6 69  1  0  0  0  0
  7 70  1  0  0  0  0
  9 71  1  0  0  0  0
 11 72  1  0  0  0  0
  4 68  1  0  0  0  0
  3 67  1  0  0  0  0
 31 83  1  0  0  0  0
 28 82  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -3.2162    0.3274   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -0.2807   -2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    0.4393   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -0.0588   -3.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.7526   -3.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.1640   -4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    0.9024   -4.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    2.2279   -3.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    2.9976   -4.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.8137   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    4.1142   -2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    2.0866   -3.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -1.6148   -2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -2.3387   -2.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8060   -2.4441   -0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2001   -1.2387   -0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.2648    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.4195    0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.0155    0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6967    0.9861    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    0.2978    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.0290    3.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.1023    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    0.1277    1.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3828   -0.9430    0.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0532   -2.3614    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -3.4737    0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7009   -4.6693    1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -3.6546   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -2.7758   -2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -4.9437   -1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -0.7888    0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.4641   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    1.6018    0.7534 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2943    1.5000    2.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123573D          

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M  END
> <DATABASE_ID>
NP0030670

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@@]([H])(OC(=O)[C@]2([H])C(=C([H])C3=C([H])C(O[H])=C(O[H])C([H])=C3[C@@]2([H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O[C@@]2([H])C([H])([H])[C@@]([H])(O[H])C(=O)O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O1)[C@@]([H])(O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H42O23/c44-14-28(52)37-39(65-33(54)6-2-16-1-4-21(45)23(47)7-16)31(13-32(63-37)41(58)59)64-43(61)35-20(42(60)66-38-30(12-27(51)40(56)57)62-15-29(53)36(38)55)8-18-10-25(49)26(50)11-19(18)34(35)17-3-5-22(46)24(48)9-17/h1-11,13,27-31,34-39,44-53,55H,12,14-15H2,(H,56,57)(H,58,59)/b6-2+/t27-,28+,29+,30+,31-,34-,35-,36+,37-,38+,39-/m1/s1

> <INCHI_KEY>
DAOFETOHYLHCHF-MTYGPQIHSA-N

> <FORMULA>
C43H42O23

> <MOLECULAR_WEIGHT>
926.786

> <EXACT_MASS>
926.211687612

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
85.96939055928772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-4-[(1R,2S)-3-({[(2S,3R,4S,5S)-2-[(2R)-2-carboxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy}carbonyl)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyloxy]-2-[(1S)-1,2-dihydroxyethyl]-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.4114763869999998

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.580453366098155

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.945764522062957

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283761270529934

> <JCHEM_POLAR_SURFACE_AREA>
394.49000000000007

> <JCHEM_REFRACTIVITY>
218.6439

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6R)-4-[(1R,2S)-3-({[(2S,3R,4S,5S)-2-[(2R)-2-carboxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy}carbonyl)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyloxy]-6-[(1S)-1,2-dihydroxyethyl]-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -3.2162    0.3274   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -0.2807   -2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    0.4393   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -0.0588   -3.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.7526   -3.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.1640   -4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    0.9024   -4.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    2.2279   -3.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    2.9976   -4.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.8137   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    4.1142   -2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    2.0866   -3.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -1.6148   -2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -2.3387   -2.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8060   -2.4441   -0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2001   -1.2387   -0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.2648    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.4195    0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.0155    0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6967    0.9861    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    0.2978    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.0290    3.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.1023    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    0.1277    1.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3828   -0.9430    0.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0532   -2.3614    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -3.4737    0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7009   -4.6693    1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -3.6546   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -2.7758   -2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -4.9437   -1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -0.7888    0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.4641   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    1.6018    0.7534 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2943    1.5000    2.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    1.5302    0.8842 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7562    2.5139    1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    1.6743    3.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    2.5239    2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    3.0705    3.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    3.9140    3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434    4.4426    4.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    4.2306    2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6706    5.0741    2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    3.7012    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    2.8392    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185    2.2592    0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2722    3.3018   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    3.8545    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    4.6760   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    4.9650   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    5.6649   -2.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    4.4828   -2.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    4.7718   -3.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    3.6532   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -3.5429   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -4.4656   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -5.4497   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -5.4441    0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -6.3644   -1.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -4.5238   -2.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -3.7582   -2.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3531   -3.8277   -4.1878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4272   -5.2153   -4.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -3.1396   -4.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -1.7296   -4.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    1.4673   -3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -1.0880   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -0.8793   -4.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762    0.4229   -4.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    2.4802   -4.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    4.4012   -3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    2.5574   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -1.8217   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -2.6674   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    0.9912   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -0.0388    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.8300   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -2.5588    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -2.4152    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -3.2493    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -4.9685    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -4.8951   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    0.4550   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.5481   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    2.5749    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    0.5546    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    1.7901   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    2.4913    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323    1.6651    4.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    2.8493    4.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    4.9925    4.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226    5.2137    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    3.9461    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    1.9348   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    3.6227    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    5.0573   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    5.3820   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    5.3745   -4.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    3.2469   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -3.5529    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -6.9168   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -4.3064   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -3.4101   -4.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -5.6417   -4.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920   -3.4412   -4.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -3.4301   -5.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983   -1.3446   -5.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 46 47  1  0
 47 19  1  0
 19 20  1  0
 20 38  2  0
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 41 42  1  0
 34 36  1  0
 43 44  1  0
 58 59  2  0
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 19 17  1  0
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  2  1  2  0
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 56101  1  0
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 55100  1  0
 50 97  1  0
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  6 69  1  0
  7 70  1  0
  9 71  1  0
 11 72  1  0
  4 68  1  0
  3 67  1  0
 31 83  1  0
 28 82  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -3.216   0.327  -2.565  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.194  -0.281  -2.851  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.984   0.439  -3.283  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.260  -0.059  -3.217  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.456   0.753  -3.490  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.567   0.164  -4.112  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.735   0.902  -4.342  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.793   2.228  -3.929  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.907   2.998  -4.114  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.705   2.814  -3.290  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.777   4.114  -2.867  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.544   2.087  -3.065  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.994  -1.615  -2.717  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.072  -2.339  -2.070  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.806  -2.444  -0.547  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.200  -1.239  -0.055  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.042  -0.265   0.395  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.239  -0.420   0.581  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.247   1.016   0.611  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.697   0.986   2.011  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.415   0.298   2.310  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.024   0.029   3.435  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.290   0.102   1.167  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.726   0.128   1.317  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.383  -0.943   0.422  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.053  -2.361   0.915  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.876  -3.474   0.249  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.701  -4.669   1.014  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.524  -3.655  -1.236  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.267  -2.776  -2.045  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.527  -4.944  -1.642  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.811  -0.789   0.431  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.229   0.464  -0.126  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.723   1.602   0.753  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.294   1.500   2.071  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.200   1.530   0.884  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.756   2.514   1.832  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.257   1.674   3.021  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.430   2.524   2.796  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.106   3.071   3.894  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.187   3.914   3.680  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.843   4.443   4.755  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.603   4.231   2.391  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.671   5.074   2.255  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.941   3.701   1.290  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.845   2.839   1.486  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.119   2.259   0.280  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.272   3.302  -0.460  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.108   3.854   0.111  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.261   4.676  -0.639  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.590   4.965  -1.954  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.260   5.665  -2.764  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.771   4.483  -2.509  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.079   4.772  -3.807  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.610   3.653  -1.779  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.851  -3.543  -0.216  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.470  -4.466  -1.111  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.441  -5.450  -0.686  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.166  -5.444   0.373  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.185  -6.364  -1.638  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.955  -4.524  -2.398  0.00  0.00           O+0
HETATM   62  C   UNK     0      -3.161  -3.758  -2.656  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.353  -3.828  -4.188  0.00  0.00           C+0
HETATM   64  O   UNK     0      -3.427  -5.215  -4.569  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.620  -3.140  -4.699  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.487  -1.730  -4.648  0.00  0.00           O+0
HETATM   67  H   UNK     0      -1.176   1.467  -3.575  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.439  -1.088  -2.916  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.529  -0.879  -4.421  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.576   0.423  -4.832  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.552   2.480  -4.627  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.672   4.401  -3.151  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.718   2.557  -2.546  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.027  -1.822  -2.216  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.741  -2.667  -0.017  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.437   0.991  -0.130  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.026  -0.039   2.359  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.015  -0.830  -0.604  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.982  -2.559   0.789  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.242  -2.415   1.996  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.946  -3.249   0.292  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.775  -4.968   0.888  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.319  -4.895  -2.599  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.324   0.455  -0.139  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.872   0.548  -1.156  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.026   2.575   0.354  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.488   0.555   2.229  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.730   1.790  -0.071  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.411   2.491   2.561  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.832   1.665   4.022  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.801   2.849   4.912  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.550   4.992   4.361  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.823   5.214   1.304  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.258   3.946   0.281  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.907   1.935  -0.415  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.824   3.623   1.135  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.651   5.057  -0.189  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.168   5.382  -2.523  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.364   5.375  -4.096  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.498   3.247  -2.258  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.452  -3.553   0.796  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.528  -6.917  -1.251  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.986  -4.306  -2.178  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.472  -3.410  -4.690  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.640  -5.642  -4.177  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.492  -3.441  -4.108  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.813  -3.430  -5.737  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.298  -1.345  -5.024  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   13    1                                                  
CONECT    3    4    2   67                                                  
CONECT    4    5    3   68                                                  
CONECT    5   12    6    4                                                  
CONECT    6    5    7   69                                                  
CONECT    7    6    8   70                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   71                                                       
CONECT   10    8   12   11                                                  
CONECT   11   10   72                                                       
CONECT   12   10    5   73                                                  
CONECT   13   14    2                                                       
CONECT   14   15   13   62   74                                             
CONECT   15   14   16   56   75                                             
CONECT   16   15   17                                                       
CONECT   17   19   18   16                                                  
CONECT   18   17                                                            
CONECT   19   47   20   17   76                                             
CONECT   20   19   38   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   25   36   23   77                                             
CONECT   25   24   32   26   78                                             
CONECT   26   27   25   79   80                                             
CONECT   27   26   29   28   81                                             
CONECT   28   27   82                                                       
CONECT   29   27   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   83                                                       
CONECT   32   25   33                                                       
CONECT   33   34   32   84   85                                             
CONECT   34   36   35   33   86                                             
CONECT   35   34   87                                                       
CONECT   36   34   24   37   88                                             
CONECT   37   36   89                                                       
CONECT   38   39   20   90                                                  
CONECT   39   38   40   46                                                  
CONECT   40   41   39   91                                                  
CONECT   41   42   43   40                                                  
CONECT   42   41   92                                                       
CONECT   43   44   45   41                                                  
CONECT   44   43   93                                                       
CONECT   45   46   43   94                                                  
CONECT   46   47   45   39                                                  
CONECT   47   46   19   48   95                                             
CONECT   48   47   55   49                                                  
CONECT   49   50   48   96                                                  
CONECT   50   51   49   97                                                  
CONECT   51   53   50   52                                                  
CONECT   52   51   98                                                       
CONECT   53   55   51   54                                                  
CONECT   54   53   99                                                       
CONECT   55   48   53  100                                                  
CONECT   56   15   57  101                                                  
CONECT   57   61   56   58                                                  
CONECT   58   60   59   57                                                  
CONECT   59   58                                                            
CONECT   60   58  102                                                       
CONECT   61   62   57                                                       
CONECT   62   63   14   61  103                                             
CONECT   63   62   64   65  104                                             
CONECT   64   63  105                                                       
CONECT   65   63   66  106  107                                             
CONECT   66   65  108                                                       
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    9                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   19                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   31                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   40                                                            
CONECT   92   42                                                            
CONECT   93   44                                                            
CONECT   94   45                                                            
CONECT   95   47                                                            
CONECT   96   49                                                            
CONECT   97   50                                                            
CONECT   98   52                                                            
CONECT   99   54                                                            
CONECT  100   55                                                            
CONECT  101   56                                                            
CONECT  102   60                                                            
CONECT  103   62                                                            
CONECT  104   63                                                            
CONECT  105   64                                                            
CONECT  106   65                                                            
CONECT  107   65                                                            
CONECT  108   66                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  226    0
END

RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -3.2162    0.3274   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -0.2807   -2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    0.4393   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -0.0588   -3.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.7526   -3.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.1640   -4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    0.9024   -4.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    2.2279   -3.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    2.9976   -4.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.8137   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    4.1142   -2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    2.0866   -3.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -1.6148   -2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -2.3387   -2.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8060   -2.4441   -0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2001   -1.2387   -0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.2648    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.4195    0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.0155    0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₄₂O₂₃

Average Mass

926.7860 Da

Monoisotopic Mass

926.21169 Da

IUPAC Name

(2R,3R,4R)-4-[(1R,2S)-3-({[(2S,3R,4S,5S)-2-[(2R)-2-carboxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy}carbonyl)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyloxy]-2-[(1S)-1,2-dihydroxyethyl]-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydro-2H-pyran-6-carboxylic acid

Traditional Name

(4R,5R,6R)-4-[(1R,2S)-3-({[(2S,3R,4S,5S)-2-[(2R)-2-carboxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy}carbonyl)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyloxy]-6-[(1S)-1,2-dihydroxyethyl]-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5,6-dihydro-4H-pyran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])[C@@]([H])(OC(=O)[C@]2([H])C(=C([H])C3=C([H])C(O[H])=C(O[H])C([H])=C3[C@@]2([H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O[C@@]2([H])C([H])([H])[C@@]([H])(O[H])C(=O)O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O1)[C@@]([H])(O[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C43H42O23/c44-14-28(52)37-39(65-33(54)6-2-16-1-4-21(45)23(47)7-16)31(13-32(63-37)41(58)59)64-43(61)35-20(42(60)66-38-30(12-27(51)40(56)57)62-15-29(53)36(38)55)8-18-10-25(49)26(50)11-19(18)34(35)17-3-5-22(46)24(48)9-17/h1-11,13,27-31,34-39,44-53,55H,12,14-15H2,(H,56,57)(H,58,59)/b6-2+/t27-,28+,29+,30+,31-,34-,35-,36+,37-,38+,39-/m1/s1

InChI Key

DAOFETOHYLHCHF-MTYGPQIHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Bazzania trilobata	JEOL database	Scher, J. M., et al., Phytochemistry 62, 769 (2003)

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	2.01	ALOGPS
logP	0.41	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	394.49 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	218.64 m³·mol⁻¹	ChemAxon
Polarizability	85.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Scher, J. M., et al. (2003). Scher, J. M., et al., Phytochemistry 62, 769 (2003). Phytochem..

Showing NP-Card for trilobatin I (NP0030670)

MOL for NP0030670 (trilobatin I)

3D MOL for NP0030670 (trilobatin I)

3D SDF for NP0030670 (trilobatin I)

3D-SDF for NP0030670 (trilobatin I)

PDB for NP0030670 (trilobatin I)

3D PDB for NP0030670 (trilobatin I)

SMILES for NP0030670 (trilobatin I)

INCHI for NP0030670 (trilobatin I)

Structure for NP0030670 (trilobatin I)

3D Structure for NP0030670 (trilobatin I)