NP-MRD: Showing NP-Card for Malyngamide H (NP0022351)

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Record Information

Version

2.0

Created at

2021-01-06 07:33:02 UTC

Updated at

2021-07-15 17:38:48 UTC

NP-MRD ID

NP0022351

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malyngamide H

Provided By

NPAtlas

Description

Malyngamide H is found in Lyngbya majuscula. Malyngamide H was first documented in 1995 (PMID: 7623050). Based on a literature review very few articles have been published on (4E,7S)-7-methoxy-N-{3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]Hept-3-en-1-yl]but-3-en-1-yl}tetradec-4-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105353D          

 72 73  0  0  0  0            999 V2000
    5.3963   -0.7230    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161    0.3057   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    0.7669   -1.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5739    0.0223   -2.3670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3586    0.1965   -1.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -0.4233   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -1.1170   -3.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.2310   -1.2423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1905   -0.9803   -1.9032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4453   -0.7787   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -1.7868   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.7977    0.2768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9593   -0.5406    0.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2277   -0.7868    1.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2479   -1.6363    0.8534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8629   -1.1816   -0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.8995    0.2148    0.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9518    0.1706    1.7137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1277    1.2210    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    0.2981   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    1.6366   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    1.0692    0.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6714    1.8096    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4263    0.6580    1.7628 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8715    0.8386    2.1485 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8315    0.4914    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240    0.8310   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4416    0.5163   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554    1.5189   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189    2.4604   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -1.2565   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -1.1139    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4533    0.4166   -3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064   -1.0646   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    0.7746   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.6211   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.8419   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -0.6005   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -2.0491   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5787   -2.7726   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -2.5880   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5982    0.2283    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -1.2020    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0345   -1.8449    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608   -1.2769   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6140   -2.0153   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834    0.9902   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9298    0.1431   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4062    1.2076   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6881   -0.5223   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8653   -0.7832    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    0.4873    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4930    1.6913    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7174    1.9620    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4310    0.6808    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    2.0473    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    2.2409   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    1.7946    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390   -0.1842    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862    0.2848    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114    1.9290    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656   -0.0237    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -0.4348   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3586    1.3122   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700    0.3564   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23  2  1  6  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  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 25 23  1  0  0  0  0
 30 23  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
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 13 47  1  1  0  0  0
 14 48  1  0  0  0  0
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 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
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 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 25 66  1  1  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
    5.3963   -0.7230    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161    0.3057   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1772   -0.4233   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -1.1170   -3.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0673    1.0692    0.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6714    1.8096    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4263    0.6580    1.7628 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8715    0.8386    2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4700    0.3564   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 25 66  1  1
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
M  END


  Mrv1652306242105353D          

 72 73  0  0  0  0            999 V2000
    5.3963   -0.7230    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161    0.3057   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    0.7669   -1.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5739    0.0223   -2.3670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3586    0.1965   -1.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -0.4233   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -1.1170   -3.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.2310   -1.2423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1905   -0.9803   -1.9032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4453   -0.7787   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -1.7868   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.7977    0.2768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9593   -0.5406    0.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2277   -0.7868    1.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2479   -1.6363    0.8534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8629   -1.1816   -0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.8995    0.2148    0.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9518    0.1706    1.7137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1277    1.2210    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    0.2981   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    1.6366   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    1.0692    0.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6714    1.8096    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4263    0.6580    1.7628 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8715    0.8386    2.1485 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8315    0.4914    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240    0.8310   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4416    0.5163   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554    1.5189   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189    2.4604   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -1.2565   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -1.1139    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417    0.6108   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0579   -0.6211   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.8419   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -0.6005   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -2.0491   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9421   -2.2209    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5982    0.2283    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -1.2020    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630   -2.6895    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0345   -1.8449    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608   -1.2769   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6140   -2.0153   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834    0.9902   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9298    0.1431   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4062    1.2076   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6881   -0.5223   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8653   -0.7832    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    0.4873    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6703    2.0473    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0424    1.7946    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390   -0.1842    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862    0.2848    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114    1.9290    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656   -0.0237    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3586    1.3122   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700    0.3564   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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  2  0  0  0  0
  6  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23  2  1  6  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  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 23  1  0  0  0  0
 30 23  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  1  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
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 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022351

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])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@@]12O[C@]1([H])C([H])([H])C([H])=C(C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28)/b11-9+/t22-,23+,26+/m0/s1

> <INCHI_KEY>
MNBBBIJBVPWYSD-AIIVTHQSSA-N

> <FORMULA>
C26H41NO4

> <MOLECULAR_WEIGHT>
431.617

> <EXACT_MASS>
431.303558804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.38488108191053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,7S)-7-methoxy-N-{3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-en-1-yl}tetradec-4-enamide

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.353003651333333

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.844663161052218

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1607191988677794

> <JCHEM_POLAR_SURFACE_AREA>
67.93

> <JCHEM_REFRACTIVITY>
126.857

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7S)-7-methoxy-N-{3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-en-1-yl}tetradec-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
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    6.0161    0.3057   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    0.7669   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    0.0223   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    0.1965   -1.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -0.4233   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -1.1170   -3.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.2310   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9593   -0.5406    0.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2277   -0.7868    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479   -1.6363    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0673    1.0692    0.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6714    1.8096    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4263    0.6580    1.7628 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2189    2.4604   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4310    0.6808    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    2.0473    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    2.2409   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    1.7946    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390   -0.1842    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862    0.2848    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114    1.9290    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656   -0.0237    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -0.4348   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3586    1.3122   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700    0.3564   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 23  2  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 25 23  1  0
 30 23  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  1
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 25 66  1  1
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.396  -0.723   0.183  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.016   0.306  -0.340  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.697   0.767  -1.710  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.574   0.022  -2.367  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.359   0.197  -1.602  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.177  -0.423  -2.047  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.164  -1.117  -3.086  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.934  -0.231  -1.242  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.191  -0.980  -1.903  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.445  -0.779  -1.079  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.088  -1.787  -0.541  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.301  -1.798   0.277  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.959  -0.541   0.588  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.228  -0.787   1.472  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.248  -1.636   0.853  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.863  -1.182  -0.404  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.632   0.062  -0.495  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.899   0.215   0.246  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.952   0.171   1.714  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.128   1.221   2.428  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.340   0.298  -0.444  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.105   1.637  -0.252  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.067   1.069   0.393  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.671   1.810   1.505  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.426   0.658   1.763  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.871   0.839   2.148  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.832   0.491   1.079  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.524   0.831  -0.163  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.442   0.516  -1.293  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.255   1.519  -0.389  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.219   2.460  -1.233  0.00  0.00           O+0
HETATM   32  H   UNK     0       4.634  -1.256  -0.386  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.590  -1.114   1.199  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.642   0.611  -2.308  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.532   1.873  -1.744  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.453   0.417  -3.408  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.806  -1.065  -2.378  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.387   0.775  -0.743  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.058  -0.621  -0.212  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.709   0.842  -1.195  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.384  -0.601  -2.930  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.036  -2.049  -1.999  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.772   0.214  -0.964  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.579  -2.773  -0.780  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.013  -2.588  -0.132  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.942  -2.221   1.289  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.353   0.073   1.284  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.598   0.228   1.646  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.908  -1.202   2.440  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.863  -2.689   0.634  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.035  -1.845   1.594  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.161  -1.277  -1.290  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.614  -2.015  -0.670  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.983   0.990  -0.405  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.930   0.143  -1.606  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.406   1.208  -0.048  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.688  -0.522  -0.124  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.865  -0.783   2.224  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.035   0.487   1.973  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.493   1.691   1.623  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.717   1.962   2.965  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.431   0.681   3.114  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.670   2.047   0.626  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.326   2.241  -1.151  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.042   1.795   0.004  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.939  -0.184   2.267  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.086   0.285   3.072  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.011   1.929   2.370  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.766  -0.024   1.264  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.083  -0.435  -1.774  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.359   1.312  -2.046  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.470   0.356  -0.973  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   38                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   39   40                                             
CONECT    9    8   10   41   42                                             
CONECT   10    9   11   43                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   45   46                                             
CONECT   13   12   14   21   47                                             
CONECT   14   13   15   48   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   52   53                                             
CONECT   17   16   18   54   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   20   58   59                                             
CONECT   20   19   60   61   62                                             
CONECT   21   13   22                                                       
CONECT   22   21   63   64   65                                             
CONECT   23    2   24   25   30                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   23   66                                             
CONECT   26   25   27   67   68                                             
CONECT   27   26   28   69                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   70   71   72                                             
CONECT   30   28   31   23                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

RDKit          3D

72 73  0  0  0  0  0  0  0  0999 V2000
    5.3963   -0.7230    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161    0.3057   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    0.7669   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    0.0223   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    0.1965   -1.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -0.4233   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -1.1170   -3.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.2310   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -0.9803   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -0.7787   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -1.7868   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.7977    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -0.5406    0.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2277   -0.7868    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479   -1.6363    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629   -1.1816   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322    0.0622   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8995    0.2148    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9518    0.1706    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1277    1.2210    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    0.2981   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    1.6366   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    1.0692    0.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6714    1.8096    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4263    0.6580    1.7628 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8715    0.8386    2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    0.4914    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240    0.8310   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4416    0.5163   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554    1.5189   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189    2.4604   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -1.2565   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -1.1139    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417    0.6108   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8731   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    0.4166   -3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064   -1.0646   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    0.7746   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.6211   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.8419   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -0.6005   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -2.0491   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    0.2136   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -2.7726   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -2.5880   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421   -2.2209    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    0.0725    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5982    0.2283    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -1.2020    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630   -2.6895    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0345   -1.8449    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608   -1.2769   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6140   -2.0153   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9298    0.1431   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4062    1.2076   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6881   -0.5223   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8653   -0.7832    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    0.4873    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4930    1.6913    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7174    1.9620    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4310    0.6808    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    2.0473    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    2.2409   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    1.7946    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390   -0.1842    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862    0.2848    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114    1.9290    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656   -0.0237    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -0.4348   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3586    1.3122   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700    0.3564   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 23  2  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 25 23  1  0
 30 23  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  1
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 25 66  1  1
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4E,7S)-7-Methoxy-N-{3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-en-1-yl}tetradec-4-enimidate	Generator

Chemical Formula

C₂₆H₄₁NO₄

Average Mass

431.6170 Da

Monoisotopic Mass

431.30356 Da

IUPAC Name

(4E,7S)-7-methoxy-N-{3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-en-1-yl}tetradec-4-enamide

Traditional Name

(4E,7S)-7-methoxy-N-{3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-en-1-yl}tetradec-4-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H](C\C=C\CCC(=O)NCCC(=C)[C@@]12O[C@@H]1CC=C(C)C2=O)OC

InChI Identifier

InChI=1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28)/b11-9+/t22-,23+,26+/m0/s1

InChI Key

MNBBBIJBVPWYSD-AIIVTHQSSA-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	7623050

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	5.45	ALOGPS
logP	5.35	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	15.84	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.93 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	126.86 m³·mol⁻¹	ChemAxon
Polarizability	51.38 Å³	ChemAxon
Number of Rings	2	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

NPA018665

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8201342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10025771

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Orjala J, Nagle D, Gerwick WH: Malyngamide H, an ichthyotoxic amide possessing a new carbon skeleton from the Caribbean cyanobacterium Lyngbya majuscula. J Nat Prod. 1995 May;58(5):764-8. doi: 10.1021/np50119a019. [PubMed:7623050 ]

Showing NP-Card for Malyngamide H (NP0022351)

MOL for NP0022351 (Malyngamide H)

3D MOL for NP0022351 (Malyngamide H)

3D SDF for NP0022351 (Malyngamide H)

3D-SDF for NP0022351 (Malyngamide H)

PDB for NP0022351 (Malyngamide H)

3D PDB for NP0022351 (Malyngamide H)

SMILES for NP0022351 (Malyngamide H)

INCHI for NP0022351 (Malyngamide H)

Structure for NP0022351 (Malyngamide H)

3D Structure for NP0022351 (Malyngamide H)