NP-MRD: Showing NP-Card for Leucopaxillone B (NP0005589)

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Record Information

Version

2.0

Created at

2020-12-09 02:48:11 UTC

Updated at

2021-07-15 16:52:26 UTC

NP-MRD ID

NP0005589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leucopaxillone B

Provided By

NPAtlas

Description

Leucopaxillone B is found in Leucopaxillus gentianeus. Based on a literature review very few articles have been published on (3R,5R,6S)-5-(acetyloxy)-2-hydroxy-6-[(1S,5S,6S,14R,15R,16S)-16-hydroxy-5,10,10,15-tetramethyl-11-oxo-17-oxapentacyclo[14.2.1.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴]Nonadec-8-en-2-yl]-2-methylheptan-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012118033D          

 94 98  0  0  0  0            999 V2000
   -2.4699    3.4639   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    1.9751   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.2862   -2.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.2787   -0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -0.1040   -0.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3813   -0.6521    0.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5222   -0.3109   -0.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6017   -1.1983   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2349   -2.0262   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -2.9159   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999   -2.0069   -2.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407    1.0282   -0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5475    1.1240   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294    1.1122    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883    2.0622   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.6973    0.9358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2307   -2.2140    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -0.1552    1.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4925   -0.9805    2.5546 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8668   -1.5418    2.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4646   -0.3766    1.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5407    0.7499    2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -0.7753    0.9171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8376   -0.6621    1.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2124   -0.6317    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    0.1220    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    0.8469   -0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6748    1.7262   -1.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5125    1.0837   -2.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7390    0.5427   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    0.3429   -2.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    0.2194   -0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4885   -1.0987   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101    1.2507    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -0.1109   -0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6744   -1.2483   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    0.3509   -1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1240    1.1007   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.9925   -0.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3250   -0.2094    0.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4592   -1.2702   -0.5456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2697   -0.8103   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    3.8128   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    3.8554   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    3.8867   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.4960   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -0.4935    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -1.8102    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -0.5031   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8682   -3.5488    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8120   -3.4903   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0827   -2.2916   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1712    0.2837   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349    1.2602   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9956    2.0485   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205    1.9283    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    1.3883    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    0.1424    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209    2.8889   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -0.4956    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.4879   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -2.6870    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -2.7202    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.9202    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.7895    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.3135    3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -1.6600    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -2.4994    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    1.2023    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    1.5809    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.3095    3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -1.9021    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.2414    2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -1.5231    2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -1.2096    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    1.5587    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    2.4644   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    2.4425   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    1.9361   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    0.4040   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189   -1.9686   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   -1.1450   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866   -1.1711    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592    0.8921    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    2.2188   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    1.3267    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -2.2220   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -1.1423   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -1.4242   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.7540   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    1.7646    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    1.4936   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -2.2212   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -1.4519   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
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 37 38  1  6  0  0  0
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 41 42  1  0  0  0  0
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 40 21  1  0  0  0  0
 35 23  1  0  0  0  0
 42 37  1  0  0  0  0
 32 26  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  6  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  6  0  0  0
 10 50  1  0  0  0  0
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 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
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 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -2.4699    3.4639   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    1.9751   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.2862   -2.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.2787   -0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -0.1040   -0.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3813   -0.6521    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222   -0.3109   -0.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6017   -1.1983   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2349   -2.0262   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -2.9159   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999   -2.0069   -2.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407    1.0282   -0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5475    1.1240   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294    1.1122    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883    2.0622   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.6973    0.9358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2307   -2.2140    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -0.1552    1.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4925   -0.9805    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -1.5418    2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.3766    1.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5407    0.7499    2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -0.7753    0.9171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8376   -0.6621    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -0.6317    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    0.1220    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    0.8469   -0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6748    1.7262   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.0837   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390    0.5427   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    0.3429   -2.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    0.2194   -0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4885   -1.0987   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101    1.2507    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -0.1109   -0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6744   -1.2483   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    0.3509   -1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1240    1.1007   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.9925   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -0.2094    0.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4592   -1.2702   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -0.8103   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    3.8128   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    3.8554   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    3.8867   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.4960   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -0.4935    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -1.8102    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -0.5031   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8682   -3.5488    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307012118033D          

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 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]3(O[H])OC([H])([H])[C@@]12C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O8/c1-19(25(41-20(2)35)16-28(30(6,7)38)42-21(3)36)22-14-15-31(8)26-12-10-23-24(11-13-27(37)29(23,4)5)32(26,9)34(39)17-33(22,31)18-40-34/h10,19,22,24-26,28,38-39H,11-18H2,1-9H3/t19-,22+,24+,25+,26-,28+,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
DSTOROHYHNDBMG-ZWRBYNDMSA-N

> <FORMULA>
C34H52O8

> <MOLECULAR_WEIGHT>
588.782

> <EXACT_MASS>
588.366218634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.8522163093133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6S)-5-(acetyloxy)-2-hydroxy-6-[(1S,2R,5S,6S,14R,15R,16S)-16-hydroxy-5,10,10,15-tetramethyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-8-en-2-yl]-2-methylheptan-3-yl acetate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.9058470993333296

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.299076485636899

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63375265908582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1057931355198845

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
157.54629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R,6S)-5-(acetyloxy)-2-hydroxy-6-[(1S,2R,5S,6S,14R,15R,16S)-16-hydroxy-5,10,10,15-tetramethyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-8-en-2-yl]-2-methylheptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -2.4699    3.4639   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    1.9751   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.2862   -2.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.2787   -0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -0.1040   -0.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3813   -0.6521    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222   -0.3109   -0.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6017   -1.1983   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2349   -2.0262   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -2.9159   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999   -2.0069   -2.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407    1.0282   -0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5475    1.1240   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294    1.1122    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883    2.0622   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.6973    0.9358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2307   -2.2140    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -0.1552    1.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4925   -0.9805    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -1.5418    2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.3766    1.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5407    0.7499    2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -0.7753    0.9171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8376   -0.6621    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -0.6317    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    0.1220    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    0.8469   -0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6748    1.7262   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.0837   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390    0.5427   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    0.3429   -2.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    0.2194   -0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4885   -1.0987   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101    1.2507    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -0.1109   -0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6744   -1.2483   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    0.3509   -1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1240    1.1007   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.9925   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -0.2094    0.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4592   -1.2702   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -0.8103   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    3.8128   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    3.8554   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    3.8867   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.4960   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -0.4935    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -1.8102    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -0.5031   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8682   -3.5488    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8120   -3.4903   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0827   -2.2916   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1712    0.2837   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349    1.2602   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9956    2.0485   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205    1.9283    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    1.3883    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    0.1424    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209    2.8889   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -0.4956    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.4879   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -2.6870    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -2.7202    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.9202    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.7895    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.3135    3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -1.6600    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -2.4994    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    1.2023    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    1.5809    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.3095    3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -1.9021    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.2414    2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -1.5231    2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -1.2096    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    1.5587    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    2.4644   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    2.4425   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    1.9361   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    0.4040   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189   -1.9686   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   -1.1450   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866   -1.1711    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592    0.8921    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    2.2188   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    1.3267    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -2.2220   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -1.1423   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -1.4242   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.7540   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    1.7646    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    1.4936   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -2.2212   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -1.4519   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  6
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 27 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  6
 41 42  1  0
 40 18  1  0
 40 21  1  0
 35 23  1  0
 42 37  1  0
 32 26  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  6
  6 47  1  0
  6 48  1  0
  7 49  1  6
 10 50  1  0
 10 51  1  0
 10 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  1
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  6
 24 73  1  0
 24 74  1  0
 25 75  1  0
 27 76  1  1
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  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      -2.470   3.464  -1.291  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.510   1.975  -1.297  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.131   1.286  -2.276  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.996   1.279  -0.154  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.001  -0.104  -0.216  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.381  -0.652   0.009  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.522  -0.311  -0.832  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.602  -1.198  -0.265  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.235  -2.026  -1.157  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.311  -2.916  -0.615  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.900  -2.007  -2.352  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.141   1.028  -0.478  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.548   1.124  -1.084  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.229   1.112   1.034  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.388   2.062  -0.935  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.181  -0.697   0.936  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.231  -2.214   0.784  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.878  -0.155   1.291  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.493  -0.981   2.555  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.867  -1.542   2.324  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.465  -0.377   1.533  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.541   0.750   2.503  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.756  -0.775   0.917  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.838  -0.662   1.974  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.212  -0.632   1.415  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.409   0.122   0.340  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.205   0.847  -0.173  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.675   1.726  -1.269  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.513   1.084  -2.328  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.739   0.543  -1.699  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.769   0.343  -2.334  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.764   0.219  -0.259  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.489  -1.099  -0.092  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.610   1.251   0.510  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.126  -0.111  -0.385  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.674  -1.248  -1.275  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.904   0.351  -1.098  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.124   1.101  -2.226  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.832   0.993  -0.237  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.325  -0.209   0.499  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.459  -1.270  -0.546  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.270  -0.810  -1.558  0.00  0.00           O+0
HETATM   43  H   UNK     0      -2.579   3.813  -2.339  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.517   3.855  -0.893  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.337   3.887  -0.737  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.645  -0.496  -1.190  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.666  -0.494   1.119  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.302  -1.810   0.040  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.446  -0.503  -1.893  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.868  -3.549   0.198  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.812  -3.490  -1.393  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.083  -2.292  -0.106  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.171   0.284  -0.781  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.435   1.260  -2.159  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.996   2.049  -0.663  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.920   1.928   1.351  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.247   1.388   1.456  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.528   0.142   1.473  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.921   2.889  -1.136  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.831  -0.496   1.834  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.508  -2.488  -0.284  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.026  -2.687   1.391  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.288  -2.720   1.063  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.070   0.920   1.598  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.190  -1.790   2.773  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.547  -0.314   3.447  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.450  -1.660   3.275  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.932  -2.499   1.820  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.575   1.202   2.719  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.209   1.581   2.255  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.879   0.310   3.490  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.668  -1.902   0.777  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.709   0.241   2.603  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.761  -1.523   2.687  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.027  -1.210   1.875  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.967   1.559   0.679  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.394   2.464  -0.779  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.911   2.442  -1.671  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.878   1.936  -2.979  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.015   0.404  -3.005  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.819  -1.969  -0.152  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.345  -1.145  -0.828  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.987  -1.171   0.901  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.659   0.892   0.532  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.649   2.219  -0.030  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.200   1.327   1.522  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.184  -2.222  -0.960  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.337  -1.142  -2.328  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.734  -1.424  -1.134  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.385   1.754  -2.329  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.262   1.765   0.438  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.177   1.494  -0.918  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.917  -2.221  -0.186  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.514  -1.452  -1.046  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8   12   49                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   50   51   52                                             
CONECT   11    9                                                            
CONECT   12    7   13   14   15                                             
CONECT   13   12   53   54   55                                             
CONECT   14   12   56   57   58                                             
CONECT   15   12   59                                                       
CONECT   16    5   17   18   60                                             
CONECT   17   16   61   62   63                                             
CONECT   18   16   19   40   64                                             
CONECT   19   18   20   65   66                                             
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   23   40                                             
CONECT   22   21   69   70   71                                             
CONECT   23   21   24   35   72                                             
CONECT   24   23   25   73   74                                             
CONECT   25   24   26   75                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   35   76                                             
CONECT   28   27   29   77   78                                             
CONECT   29   28   30   79   80                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   26                                             
CONECT   33   32   81   82   83                                             
CONECT   34   32   84   85   86                                             
CONECT   35   27   36   37   23                                             
CONECT   36   35   87   88   89                                             
CONECT   37   35   38   39   42                                             
CONECT   38   37   90                                                       
CONECT   39   37   40   91   92                                             
CONECT   40   39   41   18   21                                             
CONECT   41   40   42   93   94                                             
CONECT   42   41   37                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

RDKit          3D

94 98  0  0  0  0  0  0  0  0999 V2000
   -2.4699    3.4639   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    1.9751   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.2862   -2.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.2787   -0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -0.1040   -0.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3813   -0.6521    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222   -0.3109   -0.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6017   -1.1983   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2349   -2.0262   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -2.9159   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999   -2.0069   -2.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407    1.0282   -0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5475    1.1240   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294    1.1122    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883    2.0622   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.6973    0.9358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2307   -2.2140    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -0.1552    1.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4925   -0.9805    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -1.5418    2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7560   -0.7753    0.9171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8376   -0.6621    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -0.6317    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2054    0.8469   -0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5125    1.0837   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1255   -0.1109   -0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2697   -0.8103   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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  9 11  2  0
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 25 75  1  0
 27 76  1  1
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R,5R,6S)-5-(Acetyloxy)-2-hydroxy-6-[(1S,5S,6S,14R,15R,16S)-16-hydroxy-5,10,10,15-tetramethyl-11-oxo-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadec-8-en-2-yl]-2-methylheptan-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₂O₈

Average Mass

588.7820 Da

Monoisotopic Mass

588.36622 Da

IUPAC Name

(3R,5R,6S)-5-(acetyloxy)-2-hydroxy-6-[(1S,2R,5S,6S,14R,15R,16S)-16-hydroxy-5,10,10,15-tetramethyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-8-en-2-yl]-2-methylheptan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]([C@@H](C[C@@H](OC(C)=O)C(C)(C)O)OC(C)=O)C1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C)[C@]3(O)C[C@]12CO3

InChI Identifier

InChI=1S/C34H52O8/c1-19(25(41-20(2)35)16-28(30(6,7)38)42-21(3)36)22-14-15-31(8)26-12-10-23-24(11-13-27(37)29(23,4)5)32(26,9)34(39)17-33(22,31)18-40-34/h10,19,22,24-26,28,38-39H,11-18H2,1-9H3/t19-,22?,24+,25+,26-,28+,31-,32-,33-,34-/m0/s1

InChI Key

DSTOROHYHNDBMG-ZWRBYNDMSA-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
Leucopaxillus gentianeus	NPAtlas	15568769

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.53	ALOGPS
logP	3.91	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.55 m³·mol⁻¹	ChemAxon
Polarizability	65.85 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

NPA016403

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9928299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11753596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Leucopaxillone B (NP0005589)

MOL for NP0005589 (Leucopaxillone B)

3D MOL for NP0005589 (Leucopaxillone B)

3D SDF for NP0005589 (Leucopaxillone B)

3D-SDF for NP0005589 (Leucopaxillone B)

PDB for NP0005589 (Leucopaxillone B)

3D PDB for NP0005589 (Leucopaxillone B)

SMILES for NP0005589 (Leucopaxillone B)

INCHI for NP0005589 (Leucopaxillone B)

Structure for NP0005589 (Leucopaxillone B)

3D Structure for NP0005589 (Leucopaxillone B)