NP-MRD: Showing NP-Card for (1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate (NP0197344)

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Record Information

Version

2.0

Created at

2022-09-04 15:35:40 UTC

Updated at

2022-09-04 15:35:40 UTC

NP-MRD ID

NP0197344

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate is found in Bugula neritina. Based on a literature review very few articles have been published on (1S,3S,5Z,7R,8Z,13Z,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]Nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217352D          

 56 59  0  0  1  0            999 V2000
   14.6643    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2275    1.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4030    1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    2.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1417    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295    1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    0.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8804    0.2686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7049    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4739   -0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709   -1.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3326   -1.9005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1555   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713   -2.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234   -1.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762   -2.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7729   -1.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2653   -1.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0363    0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    0.9968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8241    1.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    1.6684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7086    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164    2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194    3.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6916    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365    5.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093    5.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    5.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814    6.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542    7.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928    3.5484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2957    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5804    2.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0282    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200    2.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    0.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 49 55  1  6  0  0  0
 40 55  1  6  0  0  0
 37 56  1  0  0  0  0
 24 56  1  6  0  0  0
M  END

     RDKit          3D

118121  0  0  0  0  0  0  0  0999 V2000
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    9.3766    1.5650   -0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4296   -0.5607   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1072   -0.0553    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -1.3426   -0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -2.0317   -1.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1493   -2.0180   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -3.4309   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -3.9680   -0.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0909   -5.0541    0.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1433   -5.7100    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -6.0598   -0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -4.5941   -0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2387   -4.3438   -1.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -3.6811    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -3.2376    0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6140   -3.6703   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1465    6.2804   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3078    7.6505   -0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    8.1830   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    3.5758   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4154   -4.4259    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6715    8.4593   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    9.1127   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    3.5859   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    3.9345    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7637   -0.6735   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 68  1  1
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 15 70  1  0
 15 71  1  0
 16 72  1  0
M  END


  Mrv1652309042217352D          

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   13.4030    1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    2.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1417    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295    1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8709   -1.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3326   -1.9005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1555   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713   -2.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6486    0.9968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8241    1.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5628    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    1.6684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7086    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9194    3.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6916    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365    5.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093    5.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    5.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814    6.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542    7.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928    3.5484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2957    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5804    2.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0282    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200    2.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    0.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
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  6 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 49 55  1  6  0  0  0
 40 55  1  6  0  0  0
 37 56  1  0  0  0  0
 24 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0197344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C\C(=O)OC)C=C(O3)C(C)(C)\C=C/[C@@H](C1)O2)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11-,25-17+,26-18-/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1

> <INCHI_KEY>
QMDQQCXRPALIRV-RQIISCKXSA-N

> <FORMULA>
C42H62O14

> <MOLECULAR_WEIGHT>
790.944

> <EXACT_MASS>
790.413956676

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.14631156127889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1^{3,7}.1^{11,15}]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate

> <JCHEM_LOGP>
4.382210582666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.343513290217796

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.522424073198017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8358312835006743

> <JCHEM_POLAR_SURFACE_AREA>
193.57999999999996

> <JCHEM_REFRACTIVITY>
206.5783

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1^{3,7}.1^{11,15}]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      27.373   4.262   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.558   2.956   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      25.019   3.008   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      24.295   4.368   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      24.204   1.702   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.665   1.755   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.941   3.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.402   3.167   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.586   1.861   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      20.310   0.501   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.849   0.448   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.551  -1.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.426  -2.271   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.287  -3.548   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.824  -3.439   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.613  -4.932   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      17.030  -2.923   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.502  -3.111   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.449  -4.651   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.990  -2.818   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.643  -2.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.695  -3.287   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.592  -0.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.940   0.448   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.401   0.501   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.677   1.861   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.138   1.914   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.323   0.607   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.784   0.660   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.047  -0.752   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.770  -2.112   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.687  -1.476   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.406  -0.028   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.493   3.167   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.065   3.743   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.812   4.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.032   3.114   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.656   4.608   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.791   4.836   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.916   5.887   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.491   7.367   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.560   8.475   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.135   9.956   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.204  11.064   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.698  10.692   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.779  12.544   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.848  13.652   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.055   8.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.480   6.624   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.352   6.434   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.699   5.688   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.750   4.563   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.586   5.856   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.262   4.855   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.411   5.515   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.756   1.755   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   56                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   26   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   56                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   55                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   42   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    8   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   49   40                                                       
CONECT   56   37   24                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Value	Source
(1S,3S,5Z,7R,8Z,13Z,15S,17R,21R,23R,25S)-1,21-Dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1,.1,]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoic acid	Generator

Chemical Formula

C₄₂H₆₂O₁₄

Average Mass

790.9440 Da

Monoisotopic Mass

790.41396 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C\C(=O)OC)C=C(O3)C(C)(C)\C=C/[C@@H](C1)O2)[C@@H](C)O

InChI Identifier

InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11-,25-17+,26-18-/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1

InChI Key

QMDQQCXRPALIRV-RQIISCKXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bugula neritina	LOTUS Database	35616633

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8708697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate (NP0197344)

MOL for NP0197344 ((1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate)

3D MOL for NP0197344 ((1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate)

3D SDF for NP0197344 ((1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate)

3D-SDF for NP0197344 ((1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate)

PDB for NP0197344 ((1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate)

3D PDB for NP0197344 ((1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate)

SMILES for NP0197344 ((1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate)

INCHI for NP0197344 ((1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate)

Structure for NP0197344 ((1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate)

3D Structure for NP0197344 ((1s,3s,5z,7r,8e,13z,15s,17r,21r,23r,25s)-1,21-dihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacosa-8,11-dien-25-yl 2,2-dimethylpropanoate)