NP-MRD: Showing NP-Card for trichinenlide I (NP0043752)

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Record Information

Version

1.0

Created at

2021-06-21 01:04:26 UTC

Updated at

2021-06-30 00:19:38 UTC

NP-MRD ID

NP0043752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trichinenlide I

Provided By

JEOL Database JEOL Logo

Description

Quivisianolide A belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. trichinenlide I is found in Quivisia papinae and Trichilia sinensis. It was first documented in 2013 (Xu, J. -B., et al.). Based on a literature review very few articles have been published on Quivisianolide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103043D          

 81 87  0  0  0  0            999 V2000
   -1.5318    5.1727    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    4.6552    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    4.9654    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    5.9112   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    4.3692   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    4.8678   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    3.2066    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    2.4800   -0.3797 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.1406    0.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6632    3.3648    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.9848    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.8422    1.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0044    0.5626    2.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3232   -0.2858    3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.2529    4.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -1.0591    4.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -1.8694    5.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.4247    0.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0152   -1.4794    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.0618   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.4728   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    1.2530   -1.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9284    1.5657   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.8978   -0.7486 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0957   -0.3968   -1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -0.2246    0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9981   -0.2483    1.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8908    0.7256    2.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9952    0.6416    3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.6241    3.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.5861    3.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -1.5677    2.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9402   -1.3734    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -0.1635    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -0.5140    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.8549    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -2.3677    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.6738    1.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6480   -2.6210    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.2817    2.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1973   -2.0865    1.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4135   -2.4393    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.0267    0.8215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1272    5.5682    3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    4.3565    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    5.9735    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8860    6.1896   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3530    6.8302   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    3.1359   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    3.3266    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    4.3000    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    3.4340    2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0723    1.1924   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.7737    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    1.1066    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.4848    3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.1099    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -1.2425    6.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -2.5721    5.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -2.4416    5.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -1.0403    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.2915   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -1.9490    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.7098   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    1.7017   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.1070    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    1.7453    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.5932    2.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -2.5230    2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.8472    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    0.0437    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -3.4407    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -3.5871    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -2.8315   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3718   -3.3562    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.4003    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0  0  0  0
 26 24  1  0  0  0  0
 38 32  1  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7  5  1  0  0  0  0
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 38 39  1  6  0  0  0
  5  6  2  0  0  0  0
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 13 14  1  0  0  0  0
  9 10  1  1  0  0  0
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  9 11  1  0  0  0  0
 20 21  2  0  0  0  0
 12 58  1  1  0  0  0
  8  7  1  0  0  0  0
 29 30  2  0  0  0  0
 33 37  2  0  0  0  0
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 12 18  1  0  0  0  0
  9  8  1  0  0  0  0
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  8 22  1  0  0  0  0
 14 15  2  0  0  0  0
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 14 16  1  0  0  0  0
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  3  2  2  0  0  0  0
 20 18  1  0  0  0  0
  2  1  1  0  0  0  0
 18 43  1  0  0  0  0
 41 42  1  0  0  0  0
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  5  3  1  0  0  0  0
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M  END

     RDKit          3D

 81 87  0  0  0  0  0  0  0  0999 V2000
   -1.5318    5.1727    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    4.6552    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    4.9654    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    5.9112   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    4.3692   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    4.8678   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    3.2066    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    2.4800   -0.3797 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.1406    0.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6632    3.3648    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.9848    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.8422    1.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0044    0.5626    2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.2858    3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.2529    4.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -1.0591    4.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -1.8694    5.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.4247    0.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0152   -1.4794    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.0618   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.4728   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    1.2530   -1.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9284    1.5657   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.8978   -0.7486 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9952    0.6416    3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.6241    3.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.5861    3.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -1.5677    2.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9402   -1.3734    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -0.1635    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -0.5140    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.8549    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -2.3677    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.6738    1.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6480   -2.6210    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.2817    2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -2.0865    1.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4135   -2.4393    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.0267    0.8215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1272    5.5682    3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1258    1.1066    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.4848    3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.1099    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -1.2425    6.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -2.5721    5.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -2.4416    5.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -1.0403    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.2915   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -1.9490    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.7098   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    1.7017   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.1070    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    1.7453    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.5932    2.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -2.5230    2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.8472    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    0.0437    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -3.4407    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -3.5871    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -2.8315   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -2.1949   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -1.8446    3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -3.3562    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.4003    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
 26 24  1  0
 38 32  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
  7  5  1  0
 32 33  1  0
 12 13  1  0
 38 39  1  6
  5  6  2  0
 27 69  1  6
 13 14  1  0
  9 10  1  1
 12  9  1  0
  9 11  1  0
 20 21  2  0
 12 58  1  1
  8  7  1  0
 29 30  2  0
 33 37  2  0
 43 26  1  0
 12 18  1  0
  9  8  1  0
 37 36  1  0
 36 35  1  0
 35 34  2  0
 34 33  1  0
  8 22  1  0
 14 15  2  0
 43 41  1  0
 14 16  1  0
 26 27  1  0
 16 17  1  0
 38 40  1  0
 18 19  1  6
 40 41  1  0
 22 23  1  6
 38 27  1  0
 26 25  1  6
 24 25  1  0
 22 20  1  0
  3  2  2  0
 20 18  1  0
  2  1  1  0
 18 43  1  0
 41 42  1  0
 43 42  1  6
  5  3  1  0
  3  4  1  0
  8 51  1  6
 24 68  1  1
 13 59  1  0
 13 60  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  1
 28 70  1  0
 28 71  1  0
 32 72  1  1
 39 76  1  0
 39 77  1  0
 39 78  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 11 57  1  0
 37 75  1  0
 35 74  1  0
 34 73  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 23 67  1  0
  2 47  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
M  END


  Mrv1652306212103043D          

 81 87  0  0  0  0            999 V2000
   -1.5318    5.1727    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    4.6552    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    4.9654    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    5.9112   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    4.3692   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    4.8678   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    3.2066    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    2.4800   -0.3797 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.1406    0.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6632    3.3648    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.9848    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.8422    1.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0044    0.5626    2.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3232   -0.2858    3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.2529    4.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -1.0591    4.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -1.8694    5.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.4247    0.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0152   -1.4794    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.0618   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.4728   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    1.2530   -1.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9284    1.5657   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.8978   -0.7486 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0957   -0.3968   -1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -0.2246    0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9981   -0.2483    1.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8908    0.7256    2.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9952    0.6416    3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.6241    3.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.5861    3.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -1.5677    2.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9402   -1.3734    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -0.1635    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -0.5140    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.8549    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -2.3677    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.6738    1.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6480   -2.6210    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.2817    2.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1973   -2.0865    1.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4135   -2.4393    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.0267    0.8215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1272    5.5682    3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    4.3565    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    5.9735    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    3.9668    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    6.1896   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    5.4518   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    6.8302   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    3.1359   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    3.3266    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    4.3000    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    3.4340    2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038    2.9126   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    1.1924   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.7737    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    1.1066    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.4848    3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.1099    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -1.2425    6.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -2.5721    5.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -2.4416    5.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -1.0403    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.2915   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -1.9490    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.7098   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    1.7017   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.1070    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    1.7453    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.5932    2.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -2.5230    2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.8472    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    0.0437    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -3.4407    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -3.5871    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -2.8315   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -2.1949   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -1.8446    3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -3.3562    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.4003    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0  0  0  0
 26 24  1  0  0  0  0
 38 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7  5  1  0  0  0  0
 32 33  1  0  0  0  0
 12 13  1  0  0  0  0
 38 39  1  6  0  0  0
  5  6  2  0  0  0  0
 27 69  1  6  0  0  0
 13 14  1  0  0  0  0
  9 10  1  1  0  0  0
 12  9  1  0  0  0  0
  9 11  1  0  0  0  0
 20 21  2  0  0  0  0
 12 58  1  1  0  0  0
  8  7  1  0  0  0  0
 29 30  2  0  0  0  0
 33 37  2  0  0  0  0
 43 26  1  0  0  0  0
 12 18  1  0  0  0  0
  9  8  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 34  2  0  0  0  0
 34 33  1  0  0  0  0
  8 22  1  0  0  0  0
 14 15  2  0  0  0  0
 43 41  1  0  0  0  0
 14 16  1  0  0  0  0
 26 27  1  0  0  0  0
 16 17  1  0  0  0  0
 38 40  1  0  0  0  0
 18 19  1  6  0  0  0
 40 41  1  0  0  0  0
 22 23  1  6  0  0  0
 38 27  1  0  0  0  0
 26 25  1  6  0  0  0
 24 25  1  0  0  0  0
 22 20  1  0  0  0  0
  3  2  2  0  0  0  0
 20 18  1  0  0  0  0
  2  1  1  0  0  0  0
 18 43  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
  5  3  1  0  0  0  0
  3  4  1  0  0  0  0
  8 51  1  6  0  0  0
 24 68  1  1  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  1  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 32 72  1  1  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 37 75  1  0  0  0  0
 35 74  1  0  0  0  0
 34 73  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 23 67  1  0  0  0  0
  2 47  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=O)[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]13O[C@]1([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]1([H])[C@]31O[C@]21[H])C1=C([H])OC([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O11/c1-8-15(2)23(35)41-25-27(3,4)17(11-20(33)38-7)29(6)24(36)30(25,37)26-31(43-26)18-12-21(34)40-22(16-9-10-39-14-16)28(18,5)13-19-32(29,31)42-19/h8-10,14,17-19,22,25-26,37H,11-13H2,1-7H3/b15-8+/t17-,18+,19+,22-,25-,26+,28+,29+,30-,31+,32-/m0/s1

> <INCHI_KEY>
MSDCRZJHDWGRGS-XOISZETOSA-N

> <FORMULA>
C32H38O11

> <MOLECULAR_WEIGHT>
598.645

> <EXACT_MASS>
598.241412044

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.730085822847926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,6R,7R,11R,12R,14R,15S,16S,18S)-7-(furan-3-yl)-15-hydroxy-18-(2-methoxy-2-oxoethyl)-1,6,17,17-tetramethyl-9,19-dioxo-3,8,13-trioxahexacyclo[13.3.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{12,14}]nonadecan-16-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.3526626779999997

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.101303176195538

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853730083283919

> <JCHEM_POLAR_SURFACE_AREA>
154.4

> <JCHEM_REFRACTIVITY>
145.5297

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,6R,7R,11R,12R,14R,15S,16S,18S)-7-(furan-3-yl)-15-hydroxy-18-(2-methoxy-2-oxoethyl)-1,6,17,17-tetramethyl-9,19-dioxo-3,8,13-trioxahexacyclo[13.3.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{12,14}]nonadecan-16-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 87  0  0  0  0  0  0  0  0999 V2000
   -1.5318    5.1727    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    4.6552    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    4.9654    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    5.9112   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    4.3692   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    4.8678   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    3.2066    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    2.4800   -0.3797 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.1406    0.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6632    3.3648    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.9848    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.8422    1.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0044    0.5626    2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.2858    3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.2529    4.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -1.0591    4.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -1.8694    5.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.4247    0.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0152   -1.4794    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.0618   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.4728   -1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0957   -0.3968   -1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -0.2246    0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9981   -0.2483    1.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8908    0.7256    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    0.6416    3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.6241    3.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.5861    3.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -1.5677    2.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9402   -1.3734    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -0.1635    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -0.5140    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -1.8549    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -2.3677    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.6738    1.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6480   -2.6210    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.2817    2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -2.0865    1.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4135   -2.4393    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.0267    0.8215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1272    5.5682    3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    4.3565    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    5.9735    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    3.9668    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    6.1896   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    5.4518   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    6.8302   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    3.1359   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    3.3266    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    4.3000    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    3.4340    2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038    2.9126   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    1.1924   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.7737    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    1.1066    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.4848    3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.1099    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -1.2425    6.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -2.5721    5.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -2.4416    5.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -1.0403    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.2915   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -1.9490    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.7098   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    1.7017   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.1070    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    1.7453    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.5932    2.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -2.5230    2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.8472    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    0.0437    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -3.4407    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -3.5871    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -2.8315   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -2.1949   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -1.8446    3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -3.3562    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.4003    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
 26 24  1  0
 38 32  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
  7  5  1  0
 32 33  1  0
 12 13  1  0
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 27 69  1  6
 13 14  1  0
  9 10  1  1
 12  9  1  0
  9 11  1  0
 20 21  2  0
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 43 26  1  0
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 37 36  1  0
 36 35  1  0
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  8 22  1  0
 14 15  2  0
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 14 16  1  0
 26 27  1  0
 16 17  1  0
 38 40  1  0
 18 19  1  6
 40 41  1  0
 22 23  1  6
 38 27  1  0
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 22 20  1  0
  3  2  2  0
 20 18  1  0
  2  1  1  0
 18 43  1  0
 41 42  1  0
 43 42  1  6
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  3  4  1  0
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 32 72  1  1
 39 76  1  0
 39 77  1  0
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 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
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 35 74  1  0
 34 73  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 19 64  1  0
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 19 66  1  0
 23 67  1  0
  2 47  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.532   5.173   2.473  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.412   4.655   1.626  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.138   4.965   0.343  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.923   5.911  -0.519  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.044   4.369  -0.356  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.550   4.868  -1.348  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.428   3.207   0.235  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.531   2.480  -0.380  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.572   2.141   0.757  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.663   3.365   1.714  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.992   1.985   0.156  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.113   0.842   1.538  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.004   0.563   2.783  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.323  -0.286   3.832  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.125  -0.253   4.075  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.236  -1.059   4.476  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.689  -1.869   5.518  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.894  -0.425   0.588  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.015  -1.479   0.705  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.880   0.062  -0.882  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.521  -0.473  -1.789  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.955   1.253  -1.151  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.928   1.566  -2.544  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.540   0.898  -0.749  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.096  -0.397  -1.168  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.299  -0.225   0.249  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.998  -0.248   1.041  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.891   0.726   2.209  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.995   0.642   3.220  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.343   1.624   3.867  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.485  -0.586   3.485  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.626  -1.568   2.435  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.940  -1.373   1.719  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.549  -0.164   1.268  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.745  -0.514   0.688  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.928  -1.855   0.756  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.844  -2.368   1.388  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.355  -1.674   1.531  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.648  -2.621   0.340  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.199  -2.282   2.396  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.197  -2.087   1.879  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.414  -2.439   0.520  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.483  -1.027   0.822  0.00  0.00           C+0
HETATM   44  H   UNK     0      -1.127   5.568   3.411  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.218   4.356   2.717  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.105   5.973   2.002  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.240   3.967   2.163  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.886   6.190  -0.086  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.140   5.452  -1.490  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.353   6.830  -0.691  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.046   3.136  -1.094  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.552   3.327   2.353  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.738   4.300   1.146  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.787   3.434   2.367  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.304   2.913  -0.339  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.072   1.192  -0.588  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.733   1.774   0.934  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.126   1.107   1.939  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.253   1.485   3.315  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.957   0.110   2.493  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.237  -1.242   6.293  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.955  -2.572   5.111  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.506  -2.442   5.967  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.998  -1.040   0.502  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.884  -2.292  -0.021  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.048  -1.949   1.692  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.962   0.710  -3.016  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.172   1.702  -0.871  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.807   0.107   0.389  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.882   1.745   1.810  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.044   0.593   2.760  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.716  -2.523   2.973  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.176   0.847   1.358  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.542   0.044   0.215  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.856  -3.441   1.525  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.026  -3.587   0.694  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.769  -2.832  -0.272  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.393  -2.195  -0.341  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.221  -1.845   3.402  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.372  -3.356   2.539  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.948  -2.400   2.588  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1   47                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3   48   49   50                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   22   51                                             
CONECT    9   10   12   11    8                                             
CONECT   10    9   52   53   54                                             
CONECT   11    9   55   56   57                                             
CONECT   12   13    9   58   18                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   61   62   63                                             
CONECT   18   12   19   20   43                                             
CONECT   19   18   64   65   66                                             
CONECT   20   21   22   18                                                  
CONECT   21   20                                                            
CONECT   22   24    8   23   20                                             
CONECT   23   22   67                                                       
CONECT   24   22   26   25   68                                             
CONECT   25   26   24                                                       
CONECT   26   24   43   27   25                                             
CONECT   27   28   69   26   38                                             
CONECT   28   27   29   70   71                                             
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   38   31   33   72                                             
CONECT   33   32   37   34                                                  
CONECT   34   35   33   73                                                  
CONECT   35   36   34   74                                                  
CONECT   36   37   35                                                       
CONECT   37   33   36   75                                                  
CONECT   38   32   39   40   27                                             
CONECT   39   38   76   77   78                                             
CONECT   40   38   41   79   80                                             
CONECT   41   43   40   42   81                                             
CONECT   42   41   43                                                       
CONECT   43   26   41   18   42                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   32                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  174    0
END

RDKit          3D

81 87  0  0  0  0  0  0  0  0999 V2000
   -1.5318    5.1727    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    4.6552    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    4.9654    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6632    3.3648    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0044    0.5626    2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.2858    3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.2529    4.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -1.0591    4.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₁

Average Mass

598.6450 Da

Monoisotopic Mass

598.24141 Da

IUPAC Name

(1S,2R,4R,6R,7R,11R,12R,14R,15S,16S,18S)-7-(furan-3-yl)-15-hydroxy-18-(2-methoxy-2-oxoethyl)-1,6,17,17-tetramethyl-9,19-dioxo-3,8,13-trioxahexacyclo[13.3.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{12,14}]nonadecan-16-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C(=O)[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]13O[C@]1([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]1([H])[C@]31O[C@]21[H])C1=C([H])OC([H])=C1[H]

InChI Identifier

InChI=1S/C32H38O11/c1-8-15(2)23(35)41-25-27(3,4)17(11-20(33)38-7)29(6)24(36)30(25,37)26-31(43-26)18-12-21(34)40-22(16-9-10-39-14-16)28(18,5)13-19-32(29,31)42-19/h8-10,14,17-19,22,25-26,37H,11-13H2,1-7H3/b15-8+/t17-,18+,19+,22-,25-,26+,28+,29+,30-,31+,32-/m0/s1

InChI Key

MSDCRZJHDWGRGS-XOISZETOSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Quivisia papinae	Plant	KNApSAcK
Trichilia sinensis	JEOL database	Xu, J. -B., et al, J. Nat. Prod. 76, 1872 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Mexicanolide
Limonoid skeleton
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Oxepane
Delta_valerolactone
Fatty acid ester
Delta valerolactone
Fatty acyl
Pyran
Oxane
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Furan
Cyclic alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.23	ALOGPS
logP	3.35	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	154.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.53 m³·mol⁻¹	ChemAxon
Polarizability	59.73 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00035731

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72700787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu, J. -B., et al. (2013). Xu, J. -B., et al, J. Nat. Prod. 76, 1872 (2013). J. Nat. Prod..

Showing NP-Card for trichinenlide I (NP0043752)

MOL for NP0043752 (trichinenlide I)

3D MOL for NP0043752 (trichinenlide I)

3D SDF for NP0043752 (trichinenlide I)

3D-SDF for NP0043752 (trichinenlide I)

PDB for NP0043752 (trichinenlide I)

3D PDB for NP0043752 (trichinenlide I)

SMILES for NP0043752 (trichinenlide I)

INCHI for NP0043752 (trichinenlide I)

Structure for NP0043752 (trichinenlide I)

3D Structure for NP0043752 (trichinenlide I)