NP-MRD: Showing NP-Card for Malyngamide Q (NP0003362)

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Record Information

Version

1.0

Created at

2020-12-09 00:38:45 UTC

Updated at

2021-07-15 16:46:13 UTC

NP-MRD ID

NP0003362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malyngamide Q

Provided By

NPAtlas

Description

(4E,7S)-N-[(2Z,4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxytetradec-4-enimidic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Malyngamide Q is found in Lyngbya majuscula. It was first documented in 2000 (PMID: 10924175). Based on a literature review very few articles have been published on (4E,7S)-N-[(2Z,4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxytetradec-4-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

 84 84  0  0  0  0            999 V2000
  -10.0376   -2.7488   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0146   -1.5458   -0.3277 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2295   -0.2595   -1.0031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3897    0.1989   -2.1041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9510    0.4469   -1.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0484   -0.6702   -1.5589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5845   -0.3462   -1.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1844    0.6139   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6405    0.8440   -0.5094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9506   -0.4273   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -0.5050    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.7749    1.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0909   -1.5724    1.0819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5500   -0.6059    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.1209    2.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -0.2274    2.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.7163    3.1163 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7611    1.0895    3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    0.7397    4.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -0.1171    5.4414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    1.8657    1.9217 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2292    1.3265    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.7498   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    0.5974    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    0.9753    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5523   -0.0413   -0.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -0.6419   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -0.6752   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095   -1.2359   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577   -1.0056   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026   -1.4400   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8837   -0.7575   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188   -0.2140    0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6853    1.0866    0.2722 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1380    1.9044    1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.4446   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    0.7846   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559    1.8442   -0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077    2.2801    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3099   -2.6692   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7638   -3.6430   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0764   -2.9092   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9841   -1.7125    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1949   -1.6156    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2323    0.5344   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3105   -0.1862   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4885   -0.4708   -3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8072    1.1887   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    0.8960   -2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8545    1.2478   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3726   -1.0634   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -1.5743   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657   -1.3585   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3107    0.2037    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    1.3152   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    1.5358    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.3188   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.3531    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -2.1758    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -2.5166    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -2.5780    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.2276    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.6501    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.6321    3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.2520    4.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.0020    4.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311    2.3255    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.8250    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.3982   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   -1.7839   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598   -0.8320   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8649   -1.1942   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    0.3341   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089   -0.7264    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917    1.5540   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6981    0.7735    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877    2.3026    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.3191   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    1.1958   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.9730   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    2.3446    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567    1.5382    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6823    3.2627    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 26  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  1  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
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 13 62  1  0  0  0  0
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 16 64  1  0  0  0  0
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 19 67  1  0  0  0  0
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 29 71  1  0  0  0  0
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 35 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
M  END

     RDKit          3D

 84 84  0  0  0  0  0  0  0  0999 V2000
  -10.0376   -2.7488   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0146   -1.5458   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2295   -0.2595   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3897    0.1989   -2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9510    0.4469   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484   -0.6702   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845   -0.3462   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844    0.6139   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6405    0.8440   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -0.4273   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -0.5050    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.7749    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -1.5724    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.6059    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.1209    2.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -0.2274    2.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.7163    3.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    1.0895    3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    0.7397    4.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -0.1171    5.4414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    1.8657    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    1.3265    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.7498   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    0.5974    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    0.9753    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5523   -0.0413   -0.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -0.6419   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -0.6752   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095   -1.2359   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577   -1.0056   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026   -1.4400   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8837   -0.7575   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188   -0.2140    0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6853    1.0866    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380    1.9044    1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.4446   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7951   -2.1758    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5301   -2.5780    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.2276    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.6501    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.6321    3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.2520    4.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.0020    4.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311    2.3255    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.8250    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.3982   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   -1.7839   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598   -0.8320   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8649   -1.1942   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    0.3341   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089   -0.7264    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917    1.5540   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6981    0.7735    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877    2.3026    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.3191   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    1.1958   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.9730   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    2.3446    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567    1.5382    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6823    3.2627    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
  8 38  1  0
 38 39  1  0
 33 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  1
  9 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 19 67  1  0
 21 68  1  0
 21 69  1  0
 23 70  1  0
 29 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 35 78  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
M  END


  Mrv1652307012117083D          

 84 84  0  0  0  0            999 V2000
  -10.0376   -2.7488   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0146   -1.5458   -0.3277 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2295   -0.2595   -1.0031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3897    0.1989   -2.1041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9510    0.4469   -1.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0484   -0.6702   -1.5589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5845   -0.3462   -1.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1844    0.6139   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6405    0.8440   -0.5094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9506   -0.4273   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -0.5050    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.7749    1.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0909   -1.5724    1.0819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5500   -0.6059    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.1209    2.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -0.2274    2.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.7163    3.1163 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7611    1.0895    3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    0.7397    4.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -0.1171    5.4414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    1.8657    1.9217 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2292    1.3265    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.7498   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    0.5974    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    0.9753    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5523   -0.0413   -0.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -0.6419   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -0.6752   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095   -1.2359   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577   -1.0056   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026   -1.4400   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8837   -0.7575   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188   -0.2140    0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6853    1.0866    0.2722 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1380    1.9044    1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.4446   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    0.7846   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559    1.8442   -0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077    2.2801    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3099   -2.6692   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7638   -3.6430   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0764   -2.9092   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9841   -1.7125    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1949   -1.6156    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2323    0.5344   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3105   -0.1862   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4885   -0.4708   -3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8072    1.1887   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    0.8960   -2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8545    1.2478   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3726   -1.0634   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -1.5743   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657   -1.3585   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -0.0379   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    0.2037    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    1.3152   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    1.5358    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.3188   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.3531    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -2.1758    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -2.5166    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -2.5780    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.2276    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.6501    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.6321    3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.2520    4.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.0020    4.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311    2.3255    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.8250    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.3982   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   -1.7839   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598   -0.8320   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8649   -1.1942   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    0.3341   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089   -0.7264    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917    1.5540   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6981    0.7735    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877    2.3026    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.3191   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    1.1958   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.9730   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    2.3446    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567    1.5382    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6823    3.2627    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 26  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  1  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 19 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 23 70  1  0  0  0  0
 29 71  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
 33 75  1  1  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])N(C(=O)C(\[H])=C(\OC([H])([H])[H])C([H])([H])C(=C(/[H])Cl)\C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H45ClN2O7/c1-5-6-7-8-10-13-23(37-2)14-11-9-12-15-27(34)31-20-22(19-30)16-24(38-3)17-28(35)32-25(21-33)26(39-4)18-29(32)36/h9,11,17-19,23,25,33H,5-8,10,12-16,20-21H2,1-4H3,(H,31,34)/b11-9+,22-19-,24-17+/t23-,25+/m0/s1

> <INCHI_KEY>
QAVVYSDJFMRAQB-VUIFCYKZSA-N

> <FORMULA>
C29H45ClN2O7

> <MOLECULAR_WEIGHT>
569.14

> <EXACT_MASS>
568.2915295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.45304623852759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,7S)-N-[(2Z,4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxytetradec-4-enamide

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
2.8655558113333335

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.587233436796119

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0329942284492

> <JCHEM_PKA_STRONGEST_BASIC>
-1.040911754664712

> <JCHEM_POLAR_SURFACE_AREA>
114.40000000000002

> <JCHEM_REFRACTIVITY>
156.46869999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7S)-N-[(2Z,4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxytetradec-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 84  0  0  0  0  0  0  0  0999 V2000
  -10.0376   -2.7488   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0146   -1.5458   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2295   -0.2595   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3897    0.1989   -2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9510    0.4469   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484   -0.6702   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845   -0.3462   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844    0.6139   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6405    0.8440   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -0.4273   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -0.5050    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.7749    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7611    1.0895    3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2292    1.3265    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7095   -1.2359   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577   -1.0056   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026   -1.4400   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8837   -0.7575   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188   -0.2140    0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6853    1.0866    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380    1.9044    1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.4446   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    0.7846   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559    1.8442   -0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077    2.2801    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3099   -2.6692   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7638   -3.6430   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0764   -2.9092   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9841   -1.7125    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1949   -1.6156    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2323    0.5344   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3105   -0.1862   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4885   -0.4708   -3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8072    1.1887   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    0.8960   -2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8545    1.2478   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3726   -1.0634   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -1.5743   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657   -1.3585   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -0.0379   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    0.2037    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    1.3152   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    1.5358    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.3188   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.3531    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -2.1758    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -2.5166    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -2.5780    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.2276    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.6501    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.6321    3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.2520    4.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.0020    4.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311    2.3255    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.8250    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.3982   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   -1.7839   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598   -0.8320   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8649   -1.1942   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    0.3341   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089   -0.7264    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917    1.5540   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6981    0.7735    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877    2.3026    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.3191   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    1.1958   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.9730   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    2.3446    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567    1.5382    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6823    3.2627    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
  8 38  1  0
 38 39  1  0
 33 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
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  3 45  1  0
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  6 51  1  0
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  8 55  1  1
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 23 70  1  0
 29 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  1
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 34 77  1  0
 35 78  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.038  -2.749  -1.248  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.015  -1.546  -0.328  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.229  -0.260  -1.003  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.390   0.199  -2.104  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.951   0.447  -1.929  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.048  -0.670  -1.559  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.585  -0.346  -1.484  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.184   0.614  -0.467  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.640   0.844  -0.509  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.951  -0.427  -0.260  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.132  -0.505   0.812  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.416  -1.775   1.097  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.091  -1.572   1.082  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.550  -0.606   2.089  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.274  -0.121   2.904  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.913  -0.227   2.133  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.341   0.716   3.116  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.761   1.089   3.044  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.552   0.740   4.093  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       3.850  -0.117   5.441  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       4.366   1.866   1.922  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.229   1.327   0.600  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.202   0.750  -0.067  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.521   0.597   0.476  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.882   0.975   1.610  0.00  0.00           O+0
HETATM   26  N   UNK     0       7.552  -0.041  -0.320  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.410  -0.642  -1.579  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.375  -0.675  -2.301  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.710  -1.236  -1.908  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.558  -1.006  -0.948  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.903  -1.440  -0.922  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.884  -0.758  -1.688  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.919  -0.214   0.107  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.685   1.087   0.272  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.138   1.904   1.197  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.940   1.445  -0.009  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.660   0.785  -1.232  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.756   1.844  -0.519  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.208   2.280   0.744  0.00  0.00           C+0
HETATM   40  H   UNK     0      -9.310  -2.669  -2.069  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.764  -3.643  -0.652  0.00  0.00           H+0
HETATM   42  H   UNK     0     -11.076  -2.909  -1.607  0.00  0.00           H+0
HETATM   43  H   UNK     0     -10.984  -1.712   0.296  0.00  0.00           H+0
HETATM   44  H   UNK     0      -9.195  -1.616   0.371  0.00  0.00           H+0
HETATM   45  H   UNK     0     -10.232   0.534  -0.166  0.00  0.00           H+0
HETATM   46  H   UNK     0     -11.310  -0.186  -1.349  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.489  -0.471  -3.025  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.807   1.189  -2.541  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.581   0.896  -2.921  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.854   1.248  -1.155  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.373  -1.063  -0.561  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.198  -1.574  -2.236  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.066  -1.359  -1.358  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.283  -0.038  -2.536  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.311   0.204   0.572  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.368   1.315  -1.463  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.450   1.536   0.322  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.036  -1.319  -0.856  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.995   0.353   1.465  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.795  -2.176   2.043  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.640  -2.517   0.300  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.530  -2.578   1.306  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.359  -1.228   0.067  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.588  -0.650   1.478  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.685   1.632   3.126  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.145   0.252   4.116  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.606   1.002   4.064  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.331   2.325   2.213  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.690   2.825   1.921  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.917   0.398  -1.072  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.914  -1.784  -2.823  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.560  -0.832  -2.738  0.00  0.00           H+0
HETATM   73  H   UNK     0      12.865  -1.194  -1.516  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.891   0.334  -1.435  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.909  -0.726   1.091  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.892   1.554  -0.714  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.698   0.774   0.652  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.788   2.303   1.851  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.779  -0.319  -1.147  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.252   1.196  -2.078  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.571   0.973  -1.433  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.386   2.345   1.480  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.957   1.538   1.084  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.682   3.263   0.644  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4   45   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   38   55                                             
CONECT    9    8   10   56   57                                             
CONECT   10    9   11   58                                                  
CONECT   11   10   12   59                                                  
CONECT   12   11   13   60   61                                             
CONECT   13   12   14   62   63                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   64                                                  
CONECT   17   16   18   65   66                                             
CONECT   18   17   19   21                                                  
CONECT   19   18   20   67                                                  
CONECT   20   19                                                            
CONECT   21   18   22   68   69                                             
CONECT   22   21   23   36                                                  
CONECT   23   22   24   70                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   71                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   72   73   74                                             
CONECT   33   30   34   26   75                                             
CONECT   34   33   35   76   77                                             
CONECT   35   34   78                                                       
CONECT   36   22   37                                                       
CONECT   37   36   79   80   81                                             
CONECT   38    8   39                                                       
CONECT   39   38   82   83   84                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   29                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  168    0
END

RDKit          3D

84 84  0  0  0  0  0  0  0  0999 V2000
  -10.0376   -2.7488   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0146   -1.5458   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2295   -0.2595   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0484   -0.6702   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845   -0.3462   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844    0.6139   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6405    0.8440   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -0.4273   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -0.5050    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.7749    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -1.5724    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.6059    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.1209    2.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -0.2274    2.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.7163    3.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    1.0895    3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5301   -2.5780    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5882   -0.6501    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6055    1.0020    4.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311    2.3255    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.8250    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.3982   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   -1.7839   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598   -0.8320   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4E,7S)-N-[(2Z,4E)-2-(Chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxytetradec-4-enimidate	Generator

Chemical Formula

C₂₉H₄₅ClN₂O₇

Average Mass

569.1400 Da

Monoisotopic Mass

568.29153 Da

IUPAC Name

(4E,7S)-N-[(2Z,4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxytetradec-4-enamide

Traditional Name

(4E,7S)-N-[(2Z,4E)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-en-1-yl]-7-methoxytetradec-4-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H](C\C=C\CCC(=O)NC\C(C\C(OC)=C/C(=O)N1[C@H](CO)C(OC)=CC1=O)=C/Cl)OC

InChI Identifier

InChI=1S/C29H45ClN2O7/c1-5-6-7-8-10-13-23(37-2)14-11-9-12-15-27(34)31-20-22(19-30)16-24(38-3)17-28(35)32-25(21-33)26(39-4)18-29(32)36/h9,11,17-19,23,25,33H,5-8,10,12-16,20-21H2,1-4H3,(H,31,34)/b11-9+,22-19-,24-17+/t23-,25+/m0/s1

InChI Key

QAVVYSDJFMRAQB-VUIFCYKZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya majuscula	NPAtlas	10924175

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Pyrroline
Vinylogous ester
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Chloroalkene
Haloalkene
Vinyl chloride
Vinyl halide
Organoheterocyclic compound
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.04	ALOGPS
logP	2.87	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.4 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	156.47 m³·mol⁻¹	ChemAxon
Polarizability	63.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011623

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10242627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21606576

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Milligan KE, Marquez B, Williamson RT, Davies-Coleman M, Gerwick WH: Two new malyngamides from a Madagascan Lyngbya majuscula. J Nat Prod. 2000 Jul;63(7):965-8. doi: 10.1021/np000038p. [PubMed:10924175 ]

Showing NP-Card for Malyngamide Q (NP0003362)

MOL for NP0003362 (Malyngamide Q)

3D MOL for NP0003362 (Malyngamide Q)

3D SDF for NP0003362 (Malyngamide Q)

3D-SDF for NP0003362 (Malyngamide Q)

PDB for NP0003362 (Malyngamide Q)

3D PDB for NP0003362 (Malyngamide Q)

SMILES for NP0003362 (Malyngamide Q)

INCHI for NP0003362 (Malyngamide Q)

Structure for NP0003362 (Malyngamide Q)

3D Structure for NP0003362 (Malyngamide Q)