NP-MRD: Showing NP-Card for rouyolide C (NP0030797)

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Record Information

Version

2.0

Created at

2021-06-19 22:03:39 UTC

Updated at

2021-06-29 23:59:00 UTC

NP-MRD ID

NP0030797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rouyolide C

Provided By

JEOL Database JEOL Logo

Description

rouyolide C is found in Rouya polygama and Rouya polygama Coincy. rouyolide C was first documented in 2003 (Muckensturm, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100033D          

 82 84  0  0  0  0            999 V2000
   -3.1191    0.7035   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -0.7509   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.3766   -1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -2.8710   -1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.6992   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -1.1833   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.4413   -3.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.0609   -3.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8345    1.2688   -5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    2.3737   -3.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7165    3.3913   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    3.0205   -4.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.0371   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.9965   -2.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.7842   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    1.2816    0.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3091    0.3688    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.9647    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.6969    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5854   -2.2167    1.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1259   -1.0042    2.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5239   -0.9617    2.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.0001    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6756   -0.2415    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    1.4262    2.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6432    2.0519    2.2486 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8379    3.3062    2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    4.2326    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    5.3970    2.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    3.5686    1.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4730    1.4541    4.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    2.4463    0.9725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5025    0.8211    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0770    0.6720   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4733   -1.0318    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2412   -2.1612    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0804   -2.7760    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -2.7932    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.8788    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.6876    3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    0.4056   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.2766   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467   -0.0176    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    2.0585    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.4750    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    1.4362    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    4.7150   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    4.1111   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    5.4903    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    4.3139    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    2.6270    3.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    3.2827    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    1.3022    4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3062    2.2028    4.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6250    2.9340    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0  0  0  0
 27 71  1  1  0  0  0
 16 15  1  0  0  0  0
 21 20  1  0  0  0  0
 34 35  2  0  0  0  0
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 31 33  1  1  0  0  0
  8  7  1  0  0  0  0
 16 40  1  0  0  0  0
  7  5  1  0  0  0  0
 33 34  1  0  0  0  0
  5  3  1  0  0  0  0
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  3  2  2  0  0  0  0
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 10 12  1  6  0  0  0
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  8  9  1  0  0  0  0
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 18 17  2  0  0  0  0
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M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
   -3.1191    0.7035   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -0.7509   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.3766   -1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -2.8710   -1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.6992   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -1.1833   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.4413   -3.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.0609   -3.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8345    1.2688   -5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    2.3737   -3.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7165    3.3913   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    3.0205   -4.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.0371   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.9965   -2.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.7842   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5151    4.5153    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3825   -2.7932    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.8788    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.6876    3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    0.4056   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.2766   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467   -0.0176    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    2.0585    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.4750    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    1.4362    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    4.7150   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    4.1111   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    5.4903    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    4.3139    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    2.6270    3.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    3.2827    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    1.3022    4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.5165    4.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.2028    4.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    1.2844    5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    2.9340    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 27 71  1  1
 16 15  1  0
 21 20  1  0
 34 35  2  0
 21 22  1  0
 36 37  1  0
 31 29  1  0
 15 13  1  0
 29 28  1  0
 13 10  1  0
 10 11  1  0
 40 31  1  0
 13 14  2  0
 20 18  1  0
 31 32  1  0
 18 19  1  0
 40 82  1  6
 24 26  1  0
 24 25  1  6
 29 30  2  0
 38 39  1  0
 22 23  1  0
 17 16  1  0
 10  8  1  0
 31 33  1  1
  8  7  1  0
 16 40  1  0
  7  5  1  0
 33 34  1  0
  5  3  1  0
 27 26  1  0
  3  2  2  0
 34 36  1  0
 10 12  1  6
 27 40  1  0
  8  9  1  0
 36 38  2  0
  5  6  2  0
 18 17  2  0
  2  1  1  0
 24 23  1  0
  3  4  1  0
 27 28  1  0
 21 63  1  0
 21 64  1  0
 20 61  1  0
 20 62  1  0
 22 65  1  1
 17 57  1  0
 16 56  1  6
 26 69  1  0
 26 70  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 38 78  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
  8 48  1  6
  2 44  1  0
 12 55  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
M  END


  Mrv1652306202100033D          

 82 84  0  0  0  0            999 V2000
   -3.1191    0.7035   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -0.7509   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.3766   -1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -2.8710   -1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.6992   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -1.1833   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.4413   -3.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.0609   -3.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8345    1.2688   -5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    2.3737   -3.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7165    3.3913   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    3.0205   -4.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.0371   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.9965   -2.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.7842   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    1.2816    0.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3091    0.3688    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.9647    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.6969    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.8518    0.5770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5854   -2.2167    1.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1259   -1.0042    2.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5239   -0.9617    2.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.0001    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6756   -0.2415    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    1.4262    2.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6432    2.0519    2.2486 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8379    3.3062    2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    4.2326    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    5.3970    2.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    3.5686    1.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5151    4.5153    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    2.9706    2.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    3.7595    2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    4.9754    2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    2.9062    3.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    3.3030    3.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    1.8807    4.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    1.4541    4.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    2.4463    0.9725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5025    0.8211    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    1.1769   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    1.2354   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -1.3595   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -3.1483   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -3.3441   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -3.2935   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.3845   -4.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.8835   -5.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585    0.3044   -5.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.7306   -6.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    3.7236   -3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2935   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467    3.0028   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    2.6271   -4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.6720   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.8592    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.0318    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.4801    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -2.1612    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -1.3867   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -2.7760    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -2.7932    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.8788    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.6876    3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    0.4056   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.2766   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467   -0.0176    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    2.0585    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.4750    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    1.4362    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    4.7150   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    4.1111   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    5.4903    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    4.3139    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    2.6270    3.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    3.2827    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    1.3022    4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.5165    4.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.2028    4.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    1.2844    5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    2.9340    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0  0  0  0
 27 71  1  1  0  0  0
 16 15  1  0  0  0  0
 21 20  1  0  0  0  0
 34 35  2  0  0  0  0
 21 22  1  0  0  0  0
 36 37  1  0  0  0  0
 31 29  1  0  0  0  0
 15 13  1  0  0  0  0
 29 28  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  1  0  0  0  0
 40 31  1  0  0  0  0
 13 14  2  0  0  0  0
 20 18  1  0  0  0  0
 31 32  1  0  0  0  0
 18 19  1  0  0  0  0
 40 82  1  6  0  0  0
 24 26  1  0  0  0  0
 24 25  1  6  0  0  0
 29 30  2  0  0  0  0
 38 39  1  0  0  0  0
 22 23  1  0  0  0  0
 17 16  1  0  0  0  0
 10  8  1  0  0  0  0
 31 33  1  1  0  0  0
  8  7  1  0  0  0  0
 16 40  1  0  0  0  0
  7  5  1  0  0  0  0
 33 34  1  0  0  0  0
  5  3  1  0  0  0  0
 27 26  1  0  0  0  0
  3  2  2  0  0  0  0
 34 36  1  0  0  0  0
 10 12  1  6  0  0  0
 27 40  1  0  0  0  0
  8  9  1  0  0  0  0
 36 38  2  0  0  0  0
  5  6  2  0  0  0  0
 18 17  2  0  0  0  0
  2  1  1  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 27 28  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 22 65  1  1  0  0  0
 17 57  1  0  0  0  0
 16 56  1  6  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 38 78  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
  8 48  1  6  0  0  0
  2 44  1  0  0  0  0
 12 55  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030797

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O10/c1-10-17(4)24(31)36-19(6)29(8,35)26(33)37-20-14-16(3)12-13-22-28(7,39-22)15-21-23(20)30(9,27(34)38-21)40-25(32)18(5)11-2/h10-11,14,19-23,35H,12-13,15H2,1-9H3/b16-14-,17-10-,18-11-/t19-,20+,21+,22+,23+,28+,29-,30+/m0/s1

> <INCHI_KEY>
BUSAHALMCCWHAC-AIJLXABJSA-N

> <FORMULA>
C30H42O10

> <MOLECULAR_WEIGHT>
562.656

> <EXACT_MASS>
562.277797552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.34734534468311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-hydroxy-3-methyl-4-oxo-4-{[(1R,3R,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-13-oxo-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradec-8-en-10-yl]oxy}butan-2-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.056514486000001

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.638702850716223

> <JCHEM_PKA_STRONGEST_BASIC>
-4.222684057325958

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
145.3838

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-hydroxy-3-methyl-4-oxo-4-{[(1R,3R,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-13-oxo-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradec-8-en-10-yl]oxy}butan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
   -3.1191    0.7035   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -0.7509   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.3766   -1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -2.8710   -1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.6992   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -1.1833   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.4413   -3.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.0609   -3.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8345    1.2688   -5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    2.3737   -3.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7165    3.3913   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    3.0205   -4.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.0371   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.9965   -2.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.7842   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    1.2816    0.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3091    0.3688    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.9647    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.6969    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.8518    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -2.2167    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.0042    2.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5239   -0.9617    2.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.0001    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6756   -0.2415    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    1.4262    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    2.0519    2.2486 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8379    3.3062    2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    4.2326    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    5.3970    2.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    3.5686    1.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5151    4.5153    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    2.9706    2.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    3.7595    2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    4.9754    2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    2.9062    3.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    3.3030    3.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    1.8807    4.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    1.4541    4.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    2.4463    0.9725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5025    0.8211    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    1.1769   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    1.2354   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -1.3595   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -3.1483   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -3.3441   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -3.2935   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.3845   -4.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.8835   -5.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585    0.3044   -5.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.7306   -6.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    3.7236   -3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2935   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467    3.0028   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    2.6271   -4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.6720   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.8592    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.0318    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.4801    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -2.1612    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -1.3867   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -2.7760    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -2.7932    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.8788    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.6876    3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    0.4056   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.2766   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467   -0.0176    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    2.0585    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.4750    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    1.4362    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    4.7150   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    4.1111   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    5.4903    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    4.3139    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    2.6270    3.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    3.2827    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    1.3022    4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.5165    4.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.2028    4.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    1.2844    5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    2.9340    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 27 71  1  1
 16 15  1  0
 21 20  1  0
 34 35  2  0
 21 22  1  0
 36 37  1  0
 31 29  1  0
 15 13  1  0
 29 28  1  0
 13 10  1  0
 10 11  1  0
 40 31  1  0
 13 14  2  0
 20 18  1  0
 31 32  1  0
 18 19  1  0
 40 82  1  6
 24 26  1  0
 24 25  1  6
 29 30  2  0
 38 39  1  0
 22 23  1  0
 17 16  1  0
 10  8  1  0
 31 33  1  1
  8  7  1  0
 16 40  1  0
  7  5  1  0
 33 34  1  0
  5  3  1  0
 27 26  1  0
  3  2  2  0
 34 36  1  0
 10 12  1  6
 27 40  1  0
  8  9  1  0
 36 38  2  0
  5  6  2  0
 18 17  2  0
  2  1  1  0
 24 23  1  0
  3  4  1  0
 27 28  1  0
 21 63  1  0
 21 64  1  0
 20 61  1  0
 20 62  1  0
 22 65  1  1
 17 57  1  0
 16 56  1  6
 26 69  1  0
 26 70  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 38 78  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
  8 48  1  6
  2 44  1  0
 12 55  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.119   0.704  -0.885  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.985  -0.751  -1.200  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.980  -1.377  -1.844  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.950  -2.871  -1.992  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.805  -0.699  -2.458  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.316  -1.183  -2.463  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.174   0.441  -3.093  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.171   1.061  -3.929  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.835   1.269  -5.293  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.367   2.374  -3.309  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.717   3.391  -2.964  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.231   3.021  -4.273  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.241   2.037  -2.087  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.468   1.996  -2.150  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.518   1.784  -0.963  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.262   1.282   0.171  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.309   0.369   0.909  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.406  -0.965   1.109  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.666  -1.697   1.878  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.519  -1.852   0.577  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.585  -2.217   1.619  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.126  -1.004   2.299  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.524  -0.962   2.553  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.034  -0.000   1.589  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.676  -0.242   0.250  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.036   1.426   2.076  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.643   2.052   2.249  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.838   3.306   2.934  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.936   4.233   2.488  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.945   5.397   2.848  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.973   3.569   1.505  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.515   4.515   0.398  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.130   2.971   2.212  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.039   3.760   2.832  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.085   4.975   2.819  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.088   2.906   3.449  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.487   3.303   3.085  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.813   1.881   4.278  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.473   1.454   4.790  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.896   2.446   0.973  0.00  0.00           C+0
HETATM   41  H   UNK     0      -3.502   0.821   0.134  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.827   1.177  -1.572  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.168   1.235  -0.924  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.803  -1.359  -0.814  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.878  -3.148  -3.050  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.851  -3.344  -1.588  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.089  -3.293  -1.462  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.676   0.385  -4.107  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.737   1.884  -5.211  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.159   0.304  -5.701  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.154   1.731  -6.014  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.251   3.724  -3.860  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.269   4.293  -2.532  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.447   3.003  -2.250  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.121   2.627  -4.165  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.077   0.672  -0.215  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.583   0.859   1.292  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.473  -1.032   2.202  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.113  -2.480   1.258  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.241  -2.161   2.774  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.006  -1.387  -0.285  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.080  -2.776   0.180  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.382  -2.793   1.136  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.149  -2.879   2.377  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.486  -0.688   3.112  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.243   0.406  -0.518  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.574  -1.277  -0.087  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.747  -0.018   0.304  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.636   2.059   1.408  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.561   1.475   3.040  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.024   1.436   2.908  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.313   4.715  -0.325  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.355   4.111  -0.127  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.213   5.490   0.795  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.707   4.314   3.444  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.231   2.627   3.520  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.618   3.283   1.998  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.646   1.302   4.676  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.170   0.517   4.315  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.306   2.203   4.627  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.533   1.284   5.870  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.625   2.934   0.307  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   44                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   45   46   47                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   10    7    9   48                                             
CONECT    9    8   49   50   51                                             
CONECT   10   13   11    8   12                                             
CONECT   11   10   52   53   54                                             
CONECT   12   10   55                                                       
CONECT   13   15   10   14                                                  
CONECT   14   13                                                            
CONECT   15   16   13                                                       
CONECT   16   15   17   40   56                                             
CONECT   17   16   18   57                                                  
CONECT   18   20   19   17                                                  
CONECT   19   18   58   59   60                                             
CONECT   20   21   18   61   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   24   21   23   65                                             
CONECT   23   22   24                                                       
CONECT   24   22   26   25   23                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   27   69   70                                             
CONECT   27   71   26   40   28                                             
CONECT   28   29   27                                                       
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   29   40   32   33                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   34                                                       
CONECT   34   35   33   36                                                  
CONECT   35   34                                                            
CONECT   36   37   34   38                                                  
CONECT   37   36   75   76   77                                             
CONECT   38   39   36   78                                                  
CONECT   39   38   79   80   81                                             
CONECT   40   31   82   16   27                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
   -3.1191    0.7035   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -0.7509   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.3766   -1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -2.8710   -1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.6992   -2.4576 C   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

C₃₀H₄₂O₁₀

Average Mass

562.6560 Da

Monoisotopic Mass

562.27780 Da

IUPAC Name

(2S,3S)-3-hydroxy-3-methyl-4-oxo-4-{[(1R,3R,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-13-oxo-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradec-8-en-10-yl]oxy}butan-2-yl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@](C(=O)O[C@]1([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)[C@@](OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])(C([H])([H])[H])[C@]12[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H42O10/c1-10-17(4)24(31)36-19(6)29(8,35)26(33)37-20-14-16(3)12-13-22-28(7,39-22)15-21-23(20)30(9,27(34)38-21)40-25(32)18(5)11-2/h10-11,14,19-23,35H,12-13,15H2,1-9H3/b16-14-,17-10-,18-11-/t19-,20+,21+,22+,23+,28+,29-,30+/m0/s1

InChI Key

BUSAHALMCCWHAC-AIJLXABJSA-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
Daucus rouyi	JEOL database	Muckensturm, B., et al., Phytochemistry 63, 863 (2003)
Rouya polygama Coincy	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.04	ALOGPS
logP	5.06	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.38 m³·mol⁻¹	ChemAxon
Polarizability	57.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Muckensturm, B., et al. (2003). Muckensturm, B., et al., Phytochemistry 63, 863 (2003). Phytochem..

Showing NP-Card for rouyolide C (NP0030797)

MOL for NP0030797 (rouyolide C)

3D MOL for NP0030797 (rouyolide C)

3D SDF for NP0030797 (rouyolide C)

3D-SDF for NP0030797 (rouyolide C)

PDB for NP0030797 (rouyolide C)

3D PDB for NP0030797 (rouyolide C)

SMILES for NP0030797 (rouyolide C)

INCHI for NP0030797 (rouyolide C)

Structure for NP0030797 (rouyolide C)

3D Structure for NP0030797 (rouyolide C)