NP-MRD: Showing NP-Card for Ganodernoid E (NP0014489)

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Record Information

Version

1.0

Created at

2021-01-05 23:38:32 UTC

Updated at

2021-07-15 17:17:25 UTC

NP-MRD ID

NP0014489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganodernoid E

Provided By

NPAtlas

Description

Ganodernoid E is found in Ganoderma lucidum and Ganoderma lucidum (FR.)KARST. . It was first documented in 2015 (PMID: 26222905). Based on a literature review very few articles have been published on Ganodernoid E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107073D          

 85 88  0  0  0  0            999 V2000
    6.1427   -1.9723   -4.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -1.5463   -3.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -1.7239   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521   -2.2770   -1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -1.2271   -0.6942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9663   -1.4930    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    0.2406   -0.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1685    0.6641    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -0.1808    1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    2.0617    0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8591    2.3758    1.7133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6279    3.8750    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    1.5407    1.9588 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    6.1427   -1.9723   -4.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -1.5463   -3.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5832    2.1967   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    1.3580    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.0773    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    1.3556   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.4623   -2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508    1.1035   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.4428   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287   -1.6034   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893   -0.3719   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -3.9886   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -3.1964   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -2.8652   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120   -2.7479   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -3.3782    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -1.7223    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -1.9136   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -0.3317    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -2.0730    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.9837    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.0979    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  6
 20 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  6
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 25 13  1  0
 36 27  1  0
 25 17  1  0
 38 19  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  1
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  1
 14 56  1  0
 14 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 23 61  1  6
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  6
 32 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 37 83  1  0
 38 84  1  1
 39 85  1  0
M  END


  Mrv1652307042107073D          

 85 88  0  0  0  0            999 V2000
    6.1427   -1.9723   -4.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -1.5463   -3.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -1.7239   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521   -2.2770   -1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -1.2271   -0.6942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9663   -1.4930    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    0.2406   -0.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1685    0.6641    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -0.1808    1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    2.0617    0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8591    2.3758    1.7133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6279    3.8750    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    1.5407    1.9588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8774    2.0088    3.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5315    1.5138    2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    1.9501    3.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    0.4249    1.9192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4664   -0.6349    2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.0740    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    0.2357   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.6379   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    0.9693   -2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    0.6440   -0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1828   -0.7043   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    1.2954    1.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2311    2.5514    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    0.1356   -0.6303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7885    1.2365    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.3012   -2.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6194    0.2471   -2.4006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2636   -1.0261   -1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5988   -0.8091   -1.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -1.8544   -1.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9941   -3.0967   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -2.4528   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -1.2332   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7524   -1.1123    1.2646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4191   -0.9293    1.9519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6595   -0.3965    3.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -2.7655   -4.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6195   -1.0934   -4.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -2.3811   -4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -1.7880   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -2.0306    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9207   -2.0672    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071   -0.5236    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    0.8140   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.4987   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.4536   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.6224    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    2.2694    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    4.3117    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    4.2838    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    4.2339    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.5227    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    1.6092    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    3.1003    3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -1.3709    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.2384    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.3110    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.1737   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.9202   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    2.8664   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    2.3901    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    3.3767    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    2.1967   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    1.3580    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.0773    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    1.3556   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.4623   -2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508    1.1035   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.4428   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287   -1.6034   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893   -0.3719   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -3.9886   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -3.1964   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -2.8652   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120   -2.7479   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -3.3782    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -1.7223    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -1.9136   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -0.3317    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -2.0730    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.9837    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.0979    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 20 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 13  1  0  0  0  0
 36 27  1  0  0  0  0
 25 17  1  0  0  0  0
 38 19  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  1  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  1  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  1  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 23 61  1  6  0  0  0
 24 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  6  0  0  0
 32 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  1  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  1  0  0  0
 39 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(C(=O)[C@]([H])(O[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h15-16,18-21,26,33-34,37H,9-14H2,1-8H3/t15-,16+,18-,19+,20+,21+,26+,29+,30+,31+/m1/s1

> <INCHI_KEY>
QIZQYDGATDXOSJ-IPNNGCFOSA-N

> <FORMULA>
C31H46O8

> <MOLECULAR_WEIGHT>
546.701

> <EXACT_MASS>
546.319268441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.61205008881525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14R,15R,16R)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.734117499666665

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.525453729174671

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.8941039407398

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070047963590737

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
145.03660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14R,15R,16R)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    6.1427   -1.9723   -4.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -1.5463   -3.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -1.7239   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521   -2.2770   -1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -1.2271   -0.6942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9663   -1.4930    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    0.2406   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    0.6641    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -0.1808    1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    2.0617    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    2.3758    1.7133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6279    3.8750    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    1.5407    1.9588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8774    2.0088    3.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    1.5138    2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    1.9501    3.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4585   -0.0740    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    0.2357   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2311    2.5514    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    0.1356   -0.6303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7885    1.2365    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.3012   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.2471   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636   -1.0261   -1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5988   -0.8091   -1.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -1.8544   -1.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9941   -3.0967   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -2.4528   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -1.2332   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7524   -1.1123    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -0.9293    1.9519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6595   -0.3965    3.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -2.7655   -4.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6195   -1.0934   -4.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -2.3811   -4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -1.7880   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -2.0306    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9207   -2.0672    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071   -0.5236    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    0.8140   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.4987   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.4536   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.6224    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    2.2694    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    4.3117    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    4.2838    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    4.2339    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.5227    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    1.6092    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    3.1003    3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -1.3709    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.2384    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.3110    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.1737   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.9202   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    2.8664   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    2.3901    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    3.3767    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    2.1967   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    1.3580    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.0773    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    1.3556   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.4623   -2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508    1.1035   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.4428   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287   -1.6034   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893   -0.3719   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -3.9886   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -3.1964   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -2.8652   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120   -2.7479   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -3.3782    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -1.7223    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -1.9136   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -0.3317    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -2.0730    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.9837    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.0979    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  6
 20 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  6
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 25 13  1  0
 36 27  1  0
 25 17  1  0
 38 19  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  1
 12 52  1  0
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 14 57  1  0
 18 58  1  0
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 18 60  1  0
 23 61  1  6
 24 62  1  0
 26 63  1  0
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 30 71  1  0
 30 72  1  0
 31 73  1  6
 32 74  1  0
 34 75  1  0
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 35 78  1  0
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 35 80  1  0
 36 81  1  1
 37 82  1  0
 37 83  1  0
 38 84  1  1
 39 85  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.143  -1.972  -4.296  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.493  -1.546  -3.115  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.042  -1.724  -1.850  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.152  -2.277  -1.704  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.250  -1.227  -0.694  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.966  -1.493   0.600  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.973   0.241  -0.820  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.168   0.664   0.384  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.871  -0.181   1.188  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.758   2.062   0.572  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.859   2.376   1.713  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.628   3.875   1.660  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.704   1.541   1.959  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.877   2.009   3.187  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.532   1.514   2.910  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.532   1.950   3.409  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.290   0.425   1.919  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.466  -0.635   2.666  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.458  -0.074   1.206  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.613   0.236  -0.085  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.525   0.638  -0.936  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.586   0.969  -2.117  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.840   0.644  -0.274  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.183  -0.704  -0.229  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.621   1.295   1.018  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.231   2.551   0.759  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.990   0.136  -0.630  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.789   1.236   0.041  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.115   0.301  -2.092  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.619   0.247  -2.401  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.264  -1.026  -1.998  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.599  -0.809  -1.574  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.523  -1.854  -1.021  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.994  -3.097  -1.768  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.553  -2.453  -0.047  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.464  -1.233  -0.230  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.752  -1.112   1.265  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.419  -0.929   1.952  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.660  -0.397   3.222  0.00  0.00           O+0
HETATM   40  H   UNK     0       6.883  -2.765  -4.085  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.620  -1.093  -4.779  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.346  -2.381  -4.958  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.283  -1.788  -0.681  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.293  -2.031   1.286  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.921  -2.067   0.429  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.207  -0.524   1.101  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.922   0.814  -0.815  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.438   0.499  -1.757  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.421   2.454  -0.412  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.762   2.622   0.700  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.519   2.269   2.638  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.335   4.312   2.629  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.687   4.284   1.528  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.113   4.234   0.777  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.097   0.523   2.274  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.282   1.609   4.118  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.889   3.100   3.254  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.334  -1.371   2.997  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.158  -1.238   2.088  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.886  -0.311   3.640  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.552   1.174  -0.892  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.855  -0.920  -0.941  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.162   2.866  -0.301  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.308   2.390   0.963  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.032   3.377   1.461  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.583   2.197  -0.487  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.448   1.358   1.090  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.860   1.077   0.073  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.839   1.356  -2.401  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.646  -0.462  -2.712  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.151   1.103  -1.939  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.679   0.443  -3.505  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.429  -1.603  -2.961  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.589  -0.372  -0.707  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.019  -3.989  -1.145  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.458  -3.196  -2.761  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.906  -2.865  -1.966  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.412  -2.748  -0.702  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.139  -3.378   0.405  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.934  -1.722   0.663  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.559  -1.914  -0.267  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.487  -0.332   1.495  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.190  -2.073   1.646  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.008  -1.984   2.045  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.850  -1.098   3.900  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   43                                             
CONECT    6    5   44   45   46                                             
CONECT    7    5    8   47   48                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   49   50                                             
CONECT   11   10   12   13   51                                             
CONECT   12   11   52   53   54                                             
CONECT   13   11   14   25   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   25                                             
CONECT   18   17   58   59   60                                             
CONECT   19   17   20   38                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   61                                             
CONECT   24   23   62                                                       
CONECT   25   23   26   13   17                                             
CONECT   26   25   63   64   65                                             
CONECT   27   20   28   29   36                                             
CONECT   28   27   66   67   68                                             
CONECT   29   27   30   69   70                                             
CONECT   30   29   31   71   72                                             
CONECT   31   30   32   33   73                                             
CONECT   32   31   74                                                       
CONECT   33   31   34   35   36                                             
CONECT   34   33   75   76   77                                             
CONECT   35   33   78   79   80                                             
CONECT   36   33   37   27   81                                             
CONECT   37   36   38   82   83                                             
CONECT   38   37   39   19   84                                             
CONECT   39   38   85                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
    6.1427   -1.9723   -4.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -1.5463   -3.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -1.7239   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521   -2.2770   -1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -1.2271   -0.6942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9663   -1.4930    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    0.2406   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    0.6641    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -0.1808    1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    2.0617    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    2.3758    1.7133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6279    3.8750    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    1.5407    1.9588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8774    2.0088    3.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    1.5138    2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    1.9501    3.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    0.4249    1.9192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4664   -0.6349    2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.0740    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    0.2357   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.6379   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    0.9693   -2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    0.6440   -0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1828   -0.7043   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    1.2954    1.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2311    2.5514    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    0.1356   -0.6303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7885    1.2365    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.3012   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.2471   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636   -1.0261   -1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5988   -0.8091   -1.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -1.8544   -1.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9941   -3.0967   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -2.4528   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -1.2332   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7524   -1.1123    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -0.9293    1.9519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6595   -0.3965    3.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -2.7655   -4.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6195   -1.0934   -4.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -2.3811   -4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -1.7880   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -2.0306    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9207   -2.0672    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071   -0.5236    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    0.8140   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.4987   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.4536   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.6224    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    2.2694    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    4.3117    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    4.2838    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    4.2339    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.5227    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    1.6092    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    3.1003    3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -1.3709    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.2384    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.3110    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.1737   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.9202   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    2.8664   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    2.3901    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    3.3767    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    2.1967   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    1.3580    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.0773    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    1.3556   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.4623   -2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508    1.1035   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.4428   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287   -1.6034   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893   -0.3719   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -3.9886   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -3.1964   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -2.8652   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120   -2.7479   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -3.3782    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -1.7223    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -1.9136   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -0.3317    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -2.0730    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.9837    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.0979    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
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 15 16  2  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
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 21 23  1  0
 23 24  1  0
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 25 26  1  6
 20 27  1  0
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 27 29  1  0
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 33 34  1  6
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 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 25 13  1  0
 36 27  1  0
 25 17  1  0
 38 19  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  1
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  1
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 14 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 23 61  1  6
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
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 30 72  1  0
 31 73  1  6
 32 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 37 83  1  0
 38 84  1  1
 39 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14R,15R,16R)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]heptanoic acid	Generator

Chemical Formula

C₃₁H₄₆O₈

Average Mass

546.7010 Da

Monoisotopic Mass

546.31927 Da

IUPAC Name

methyl (2S,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14R,15R,16R)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

Traditional Name

methyl (2S,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14R,15R,16R)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O

InChI Identifier

InChI=1S/C31H46O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h15-16,18-21,26,33-34,37H,9-14H2,1-8H3/t15-,16?,18-,19+,20+,21+,26+,29+,30+,31+/m1/s1

InChI Key

QIZQYDGATDXOSJ-IPNNGCFOSA-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
Ganoderma lucidum	NPAtlas	26222905
Ganoderma lucidum (FR.)KARST.	Fungi	KNApSAcK

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	2.78	ALOGPS
logP	2.73	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.04 m³·mol⁻¹	ChemAxon
Polarizability	59.61 Å³	ChemAxon
Number of Rings	4	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

NPA018471

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao XR, Huo XK, Dong PP, Wang C, Huang SS, Zhang BJ, Zhang HL, Deng S, Liu KX, Ma XC: Inhibitory Effects of Highly Oxygenated Lanostane Derivatives from the Fungus Ganoderma lucidum on P-Glycoprotein and alpha-Glucosidase. J Nat Prod. 2015 Aug 28;78(8):1868-76. doi: 10.1021/acs.jnatprod.5b00132. Epub 2015 Jul 29. [PubMed:26222905 ]

Showing NP-Card for Ganodernoid E (NP0014489)

MOL for NP0014489 (Ganodernoid E)

3D MOL for NP0014489 (Ganodernoid E)

3D SDF for NP0014489 (Ganodernoid E)

3D-SDF for NP0014489 (Ganodernoid E)

PDB for NP0014489 (Ganodernoid E)

3D PDB for NP0014489 (Ganodernoid E)

SMILES for NP0014489 (Ganodernoid E)

INCHI for NP0014489 (Ganodernoid E)

Structure for NP0014489 (Ganodernoid E)

3D Structure for NP0014489 (Ganodernoid E)