NP-MRD: Showing NP-Card for Fomitoside B (NP0005665)

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Record Information

Version

1.0

Created at

2020-12-09 02:51:21 UTC

Updated at

2021-07-15 16:52:39 UTC

NP-MRD ID

NP0005665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fomitoside B

Provided By

NPAtlas

Description

(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,5S)-5-hydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]hept-6-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Fomitoside B is found in Fomitopsis pinicola. It was first documented in 2005 (PMID: 15679320). Based on a literature review very few articles have been published on (2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,5S)-5-hydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]hept-6-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

 97101  0  0  0  0            999 V2000
   -6.1302    4.4173   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    4.3929   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    5.2507    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    3.5155   -0.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8326    4.3350   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    2.4771    0.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5275    1.6721   -0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1787    0.6047    0.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3442   -0.3423    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -0.5206    1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -1.0572   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -1.9559   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3856   -3.3116   -0.6523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3449   -3.7507    0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -4.2708   -0.6895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6971   -4.8720   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -3.5405   -0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0251   -2.4306   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696   -1.5585   -1.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3465   -0.2270   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.2192    0.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9844   -1.0136   -0.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4891   -1.1162   -1.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1715   -0.8547   -0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1005   -2.0257    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -0.3941   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.1066    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.7239    2.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8143    0.5894    1.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3573    0.3511    0.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6792    1.5510   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    0.0657    1.2438 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0255    1.4625    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.8323    2.4150 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3191   -1.3995    2.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2031   -0.6670    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049   -0.3274    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -0.3467    0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2679   -1.3915   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    0.9932   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334   -0.4594    0.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6245    0.1898   -1.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2646   -0.4979   -1.3989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1816    3.8280   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0142    5.0561   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2313    5.3916    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    4.8558    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    6.2376    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    3.0085   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    4.7078   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    1.8225    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    3.0418    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    1.3238   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    2.4539   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.0959    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -2.0005    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -3.1472   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -3.9391    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -5.0376    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043   -5.6682   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8398   -3.3403    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536   -4.2559   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -1.6820   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648    0.1625   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -1.0303    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -2.0588   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -0.5615   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.3375   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -2.1365   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -2.6272    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -2.7310    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -1.7662    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    1.7928    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.2644    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -0.1525    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    1.5652    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    1.5625   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    2.4566    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    1.5409   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.6673    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    2.2410    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.5076    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -0.2897    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -1.6781    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750   -2.4780    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -1.3757    3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -0.9131   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291   -1.6433   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094   -2.2816   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    1.4688    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    1.7123   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    0.9338   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -1.5644   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    1.2648   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    0.0606   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -1.5898   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.0538   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
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 30 21  1  0  0  0  0
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 30 24  1  0  0  0  0
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  1 44  1  0  0  0  0
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  7 53  1  0  0  0  0
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  8 55  1  1  0  0  0
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M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
   -6.1302    4.4173   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    4.3929   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    5.2507    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    3.5155   -0.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8326    4.3350   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    2.4771    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    1.6721   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    0.6047    0.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3442   -0.3423    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -0.5206    1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -1.0572   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -1.9559   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3856   -3.3116   -0.6523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3449   -3.7507    0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -4.2708   -0.6895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6971   -4.8720   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -3.5405   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0251   -2.4306   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696   -1.5585   -1.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3465   -0.2270   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1715   -0.8547   -0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1042    0.1066    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6792    1.5510   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    0.0657    1.2438 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0255    1.4625    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.8323    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -1.3995    2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031   -0.6670    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049   -0.3274    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -0.3467    0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2679   -1.3915   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    0.9932   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334   -0.4594    0.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6245    0.1898   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4979   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118043D          

 97101  0  0  0  0            999 V2000
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  3 48  1  0  0  0  0
  4 49  1  6  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  1  0  0  0
 12 56  1  1  0  0  0
 13 57  1  6  0  0  0
 14 58  1  0  0  0  0
 15 59  1  1  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 19 63  1  6  0  0  0
 20 64  1  0  0  0  0
 21 65  1  1  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 25 70  1  0  0  0  0
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 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
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 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 39 87  1  0  0  0  0
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 39 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  6  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005665

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O8/c1-19(2)24(36)10-8-20(30(40)43-29-28(39)25(37)18-42-31(29)41)21-12-16-35(7)23-9-11-26-32(3,4)27(38)14-15-33(26,5)22(23)13-17-34(21,35)6/h20-21,24-26,28-29,31,36-37,39,41H,1,8-18H2,2-7H3/t20-,21-,24+,25-,26+,28+,29-,31-,33-,34-,35+/m1/s1

> <INCHI_KEY>
MDOFKFYGVBTDAC-RSWXTIEXSA-N

> <FORMULA>
C35H54O8

> <MOLECULAR_WEIGHT>
602.809

> <EXACT_MASS>
602.381868699

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.07420137374912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,5S)-5-hydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-6-enoate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.395315095666667

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.90344502729517

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.315511224302245

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4568920362943287

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
162.3254

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,5S)-5-hydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-6-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
   -6.1302    4.4173   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    4.3929   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2679   -1.3915   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6094   -2.2816   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 27 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  6
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 19 12  1  0
 30 21  1  0
 41 32  1  0
 30 24  1  0
 43 26  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  6
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  1
 12 56  1  1
 13 57  1  6
 14 58  1  0
 15 59  1  1
 16 60  1  0
 17 61  1  0
 17 62  1  0
 19 63  1  6
 20 64  1  0
 21 65  1  1
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  6
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.130   4.417  -1.542  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.119   4.393  -0.695  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.186   5.251   0.508  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.970   3.515  -0.980  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.833   4.335  -1.089  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.753   2.477   0.131  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.527   1.672  -0.346  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.179   0.605   0.634  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.344  -0.342   0.803  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.910  -0.521   1.912  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.837  -1.057  -0.274  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.921  -1.956  -0.187  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.386  -3.312  -0.652  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.345  -3.751   0.162  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.534  -4.271  -0.690  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.697  -4.872  -1.950  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.803  -3.541  -0.342  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.025  -2.431  -1.123  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.970  -1.559  -1.210  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.346  -0.227  -1.066  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.997  -0.219   0.383  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.984  -1.014  -0.901  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.489  -1.116  -1.305  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.172  -0.855  -0.001  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.101  -2.026   0.917  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.564  -0.394  -0.117  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.104   0.107   1.006  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.281   0.724   2.063  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.814   0.589   1.912  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.357   0.351   0.512  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.679   1.551  -0.313  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.582   0.066   1.244  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.026   1.462   1.615  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.920  -0.832   2.415  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.319  -1.399   2.327  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.203  -0.667   1.404  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.305  -0.327   1.757  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.740  -0.347   0.040  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.268  -1.391  -0.952  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.202   0.993  -0.454  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.233  -0.459   0.008  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.625   0.190  -1.215  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.265  -0.498  -1.399  0.00  0.00           C+0
HETATM   44  H   UNK     0      -6.182   3.828  -2.453  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.014   5.056  -1.375  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.231   5.392   0.825  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.614   4.856   1.368  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.704   6.238   0.267  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.075   3.009  -1.944  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.624   4.708  -0.178  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.627   1.823   0.173  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.531   3.042   1.036  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.775   1.324  -1.346  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.744   2.454  -0.406  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.055   1.096   1.625  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.305  -2.001   0.836  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.032  -3.147  -1.699  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.761  -3.939   1.058  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.378  -5.038   0.109  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.104  -5.668  -2.049  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.840  -3.340   0.749  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.654  -4.256  -0.538  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.501  -1.682  -2.220  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.465   0.163  -1.966  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.038  -1.030   1.190  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.338  -2.059  -0.785  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.589  -0.562  -1.702  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.724  -0.338  -2.057  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.747  -2.136  -1.647  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.172  -2.627   0.830  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.914  -2.731   0.572  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.374  -1.766   1.945  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.579   1.793   2.163  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.564   0.264   3.055  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.349  -0.153   2.626  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.347   1.565   2.244  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.255   1.563  -1.325  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.529   2.457   0.290  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.799   1.541  -0.499  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.571   1.667   2.628  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.615   2.241   0.946  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.109   1.508   1.764  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.777  -0.290   3.390  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.210  -1.678   2.425  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.275  -2.478   2.028  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.761  -1.376   3.349  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.184  -0.913  -1.965  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.329  -1.643  -0.735  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.609  -2.282  -0.976  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.949   1.469   0.224  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.365   1.712  -0.614  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.718   0.934  -1.454  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.004  -1.564  -0.029  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.381   1.265  -1.045  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.265   0.061  -2.111  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.492  -1.590  -1.568  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.762  -0.054  -2.256  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   46   47   48                                             
CONECT    4    2    5    6   49                                             
CONECT    5    4   50                                                       
CONECT    6    4    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   21   55                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   19   56                                             
CONECT   13   12   14   15   57                                             
CONECT   14   13   58                                                       
CONECT   15   13   16   17   59                                             
CONECT   16   15   60                                                       
CONECT   17   15   18   61   62                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   12   63                                             
CONECT   20   19   64                                                       
CONECT   21    8   22   30   65                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   26   30                                             
CONECT   25   24   70   71   72                                             
CONECT   26   24   27   43                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   73   74                                             
CONECT   29   28   30   75   76                                             
CONECT   30   29   31   21   24                                             
CONECT   31   30   77   78   79                                             
CONECT   32   27   33   34   41                                             
CONECT   33   32   80   81   82                                             
CONECT   34   32   35   83   84                                             
CONECT   35   34   36   85   86                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   41                                             
CONECT   39   38   87   88   89                                             
CONECT   40   38   90   91   92                                             
CONECT   41   38   42   32   93                                             
CONECT   42   41   43   94   95                                             
CONECT   43   42   26   96   97                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  202    0
END

RDKit          3D

97101  0  0  0  0  0  0  0  0999 V2000
   -6.1302    4.4173   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    4.3929   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    5.2507    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    3.5155   -0.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8326    4.3350   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    2.4771    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    1.6721   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    0.6047    0.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3442   -0.3423    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -0.5206    1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -1.0572   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -1.9559   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3856   -3.3116   -0.6523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3449   -3.7507    0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -4.2708   -0.6895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6971   -4.8720   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -3.5405   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0251   -2.4306   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696   -1.5585   -1.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3465   -0.2270   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.2192    0.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9844   -1.0136   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -1.1162   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.8547   -0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1005   -2.0257    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -0.3941   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.1066    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.7239    2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    0.5894    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.3511    0.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6792    1.5510   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    0.0657    1.2438 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0255    1.4625    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.8323    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -1.3995    2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031   -0.6670    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049   -0.3274    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -0.3467    0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2679   -1.3915   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    0.9932   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334   -0.4594    0.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6245    0.1898   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4979   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1816    3.8280   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0142    5.0561   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2313    5.3916    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    4.8558    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    6.2376    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    3.0085   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    4.7078   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    1.8225    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    3.0418    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    1.3238   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    2.4539   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.0959    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -2.0005    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -3.1472   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -3.9391    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -5.0376    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043   -5.6682   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8398   -3.3403    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536   -4.2559   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -1.6820   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648    0.1625   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -1.0303    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -2.0588   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -0.5615   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.3375   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -2.1365   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -2.6272    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -2.7310    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -1.7662    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    1.7928    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.2644    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -0.1525    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    1.5652    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    1.5625   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    2.4566    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    1.5409   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.6673    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    2.2410    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.5076    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -0.2897    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -1.6781    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750   -2.4780    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -1.3757    3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -0.9131   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291   -1.6433   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094   -2.2816   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    1.4688    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    1.7123   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    0.9338   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -1.5644   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    1.2648   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    0.0606   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -1.5898   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.0538   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 27 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  6
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 19 12  1  0
 30 21  1  0
 41 32  1  0
 30 24  1  0
 43 26  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  6
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  1
 12 56  1  1
 13 57  1  6
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 15 59  1  1
 16 60  1  0
 17 61  1  0
 17 62  1  0
 19 63  1  6
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 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  6
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R,5S)-5-hydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]hept-6-enoic acid	Generator

Chemical Formula

C₃₅H₅₄O₈

Average Mass

602.8090 Da

Monoisotopic Mass

602.38187 Da

IUPAC Name

(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,5S)-5-hydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-6-enoate

Traditional Name

(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,5S)-5-hydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-6-enoate

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H](O)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O[C@H]1[C@H](O)OC[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C35H54O8/c1-19(2)24(36)10-8-20(30(40)43-29-28(39)25(37)18-42-31(29)41)21-12-16-35(7)23-9-11-26-32(3,4)27(38)14-15-33(26,5)22(23)13-17-34(21,35)6/h20-21,24-26,28-29,31,36-37,39,41H,1,8-18H2,2-7H3/t20-,21-,24+,25-,26+,28+,29-,31-,33-,34-,35+/m1/s1

InChI Key

MDOFKFYGVBTDAC-RSWXTIEXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fomitopsis pinicola	NPAtlas	15679320

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxosteroid
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
Oxosteroid
Steroid
Monosaccharide
Oxane
Carboxylic acid ester
Hemiacetal
Ketone
Cyclic ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.78	ALOGPS
logP	4.4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	162.33 m³·mol⁻¹	ChemAxon
Polarizability	68.07 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA009470

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshikawa K, Inoue M, Matsumoto Y, Sakakibara C, Miyataka H, Matsumoto H, Arihara S: Lanostane triterpenoids and triterpene glycosides from the fruit body of Fomitopsis pinicola and their inhibitory activity against COX-1 and COX-2. J Nat Prod. 2005 Jan;68(1):69-73. doi: 10.1021/np040130b. [PubMed:15679320 ]

Showing NP-Card for Fomitoside B (NP0005665)

MOL for NP0005665 (Fomitoside B)

3D MOL for NP0005665 (Fomitoside B)

3D SDF for NP0005665 (Fomitoside B)

3D-SDF for NP0005665 (Fomitoside B)

PDB for NP0005665 (Fomitoside B)

3D PDB for NP0005665 (Fomitoside B)

SMILES for NP0005665 (Fomitoside B)

INCHI for NP0005665 (Fomitoside B)

Structure for NP0005665 (Fomitoside B)

3D Structure for NP0005665 (Fomitoside B)