NP-MRD: Showing NP-Card for Isomalyngamide A (NP0003584)

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Record Information

Version

1.0

Created at

2020-12-09 00:47:41 UTC

Updated at

2021-07-15 16:46:48 UTC

NP-MRD ID

NP0003584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isomalyngamide A

Provided By

NPAtlas

Description

Isomalyngamide A is found in Lyngbya majuscula. It was first documented in 2000 (PMID: 11141095). Based on a literature review very few articles have been published on (4E,7S)-N-[(4E)-2-(chloromethylidene)-4-methoxy-6-(4-methoxy-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide (PMID: 31629398) (PMID: 26775951) (PMID: 23644200) (PMID: 21676505) (PMID: 20658384).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

 83 83  0  0  0  0            999 V2000
   -9.0028   -0.2054    2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1864    0.3421    1.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1978   -0.3454    0.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7895   -0.0470    0.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8329   -0.7581   -0.1267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4105   -0.5474    0.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4874   -1.2658   -0.6655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6233   -0.8000   -2.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3233    0.6848   -2.2225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9232    0.9910   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.5155   -2.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    1.8614   -2.3503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7209    1.6076   -0.9499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    2.3722    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    3.2657   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    2.1286    1.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    2.9080    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    1.0873    1.8572 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5067    1.4779    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    2.6879    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    4.0243    1.3372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.4462    2.4947 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6055   -0.6479    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -0.9262    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -0.1514    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.8431    1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -0.4861   -0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    0.2386   -0.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0142   -0.4796   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2965   -0.1183   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -1.0174   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -1.4992   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.5524   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -2.4498   -1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -1.5085    1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -2.6893    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -1.5173   -2.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -2.1707   -3.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7978   -1.2925    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9826   -0.0599    3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2094    0.3477    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9908    1.4302    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1976    0.1211    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2606    0.0547   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6797   -0.3565    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614    1.0337    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -1.8208   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0386   -0.3081   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1993   -0.8948    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071   -2.3543   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6619   -0.9571   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.9258   -3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    1.2810   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.7596   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    1.7142   -3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.9251   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    1.2182   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.8453   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.4931   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565    3.8490    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    3.0678    3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    2.3471    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.1946    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.7262    2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692    2.8536    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -0.0007    3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.8601    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176   -1.8083    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589    1.3073   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7173    0.1063    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2294   -0.3937   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470   -1.6316   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -1.6413   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -2.1851   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -2.4045    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -3.2595    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -3.3219    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.8797   -3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.7377   -4.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -1.4238   -4.6015 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 27  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
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M  END

     RDKit          3D

 83 83  0  0  0  0  0  0  0  0999 V2000
   -9.0028   -0.2054    2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1864    0.3421    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978   -0.3454    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -0.0470    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329   -0.7581   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -0.5474    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.2658   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -0.8000   -2.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3233    0.6848   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.9910   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.5155   -2.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    1.8614   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    1.6076   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.3722    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    3.2657   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    2.1286    1.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    2.9080    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    1.0873    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.4779    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    2.6879    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    4.0243    1.3372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.4462    2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.6479    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -0.9262    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -0.1514    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.8431    1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -0.4861   -0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    0.2386   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0142   -0.4796   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2965   -0.1183   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -1.0174   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -1.4992   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.5524   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -2.4498   -1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -1.5085    1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -2.6893    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -1.5173   -2.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -2.1707   -3.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1976    0.1211    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0283    1.2810   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.7596   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    1.7142   -3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.9251   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    1.2182   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.8453   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.4931   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565    3.8490    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    3.0678    3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    2.3471    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.1946    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.7262    2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692    2.8536    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -0.0007    3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.8601    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176   -1.8083    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589    1.3073   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7173    0.1063    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2294   -0.3937   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470   -1.6316   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -1.6413   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -2.1851   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -2.4045    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -3.2595    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -3.3219    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.8797   -3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.7377   -4.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -1.4238   -4.6015 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
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
 33 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
  9 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
M  END


  Mrv1652307012117103D          

 83 83  0  0  0  0            999 V2000
   -9.0028   -0.2054    2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1864    0.3421    1.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1978   -0.3454    0.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7895   -0.0470    0.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8329   -0.7581   -0.1267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4105   -0.5474    0.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4874   -1.2658   -0.6655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6233   -0.8000   -2.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3233    0.6848   -2.2225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9232    0.9910   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.5155   -2.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    1.8614   -2.3503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7209    1.6076   -0.9499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    2.3722    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    3.2657   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    2.1286    1.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    2.9080    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    1.0873    1.8572 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5067    1.4779    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    2.6879    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    4.0243    1.3372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.4462    2.4947 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6055   -0.6479    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -0.9262    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -0.1514    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.8431    1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -0.4861   -0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    0.2386   -0.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0142   -0.4796   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2965   -0.1183   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -1.0174   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -1.4992   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.5524   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -2.4498   -1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -1.5085    1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -2.6893    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -1.5173   -2.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -2.1707   -3.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7978   -1.2925    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9826   -0.0599    3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2094    0.3477    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9908    1.4302    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1976    0.1211    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3653   -1.4295    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606    0.0547   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6797   -0.3565    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614    1.0337    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -1.8208   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0386   -0.3081   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.5401    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993   -0.8948    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071   -2.3543   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.1454   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -0.9571   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.9258   -3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    1.2810   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.7596   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    1.7142   -3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.9251   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    1.2182   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.8453   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.4931   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565    3.8490    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    3.0678    3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    2.3471    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.1946    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.7262    2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692    2.8536    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -0.0007    3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.8601    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176   -1.8083    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589    1.3073   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7173    0.1063    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2294   -0.3937   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470   -1.6316   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -1.6413   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -2.1851   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -2.4045    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -3.2595    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -3.3219    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.8797   -3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.7377   -4.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -1.4238   -4.6015 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 27  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  6  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 20 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 24 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(Cl)=C(\C([H])([H])N(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([H])([H])[H])C([H])([H])C(\OC([H])([H])[H])=C(\[H])C(=O)N1C(=O)C([H])=C(OC([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H45ClN2O6/c1-6-7-8-9-11-14-24(36-3)15-12-10-13-16-27(33)31(2)21-23(20-30)17-25(37-4)18-28(34)32-22-26(38-5)19-29(32)35/h10,12,18-20,24H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20-,25-18+/t24-/m0/s1

> <INCHI_KEY>
MCGPGUSLTPAGCR-DINDZMPHSA-N

> <FORMULA>
C29H45ClN2O6

> <MOLECULAR_WEIGHT>
553.14

> <EXACT_MASS>
552.2966149

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.563673579568785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
3.7195668190000006

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.315375182870339

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7271633339268803

> <JCHEM_POLAR_SURFACE_AREA>
85.38000000000001

> <JCHEM_REFRACTIVITY>
155.40289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 83  0  0  0  0  0  0  0  0999 V2000
   -9.0028   -0.2054    2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1864    0.3421    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978   -0.3454    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -0.0470    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329   -0.7581   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -0.5474    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.2658   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -0.8000   -2.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3233    0.6848   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.9910   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    1.5155   -2.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    1.8614   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    1.6076   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.3722    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    3.2657   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    2.1286    1.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    2.9080    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    1.0873    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.4779    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    2.6879    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    4.0243    1.3372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.4462    2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.6479    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -0.9262    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -0.1514    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.8431    1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -0.4861   -0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    0.2386   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0142   -0.4796   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2965   -0.1183   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -1.0174   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -1.4992   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.5524   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -2.4498   -1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -1.5085    1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -2.6893    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -1.5173   -2.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -2.1707   -3.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7978   -1.2925    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9826   -0.0599    3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2094    0.3477    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9908    1.4302    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1976    0.1211    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3653   -1.4295    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606    0.0547   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6797   -0.3565    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614    1.0337    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -1.8208   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0386   -0.3081   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.5401    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993   -0.8948    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071   -2.3543   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.1454   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -0.9571   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.9258   -3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    1.2810   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.7596   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    1.7142   -3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.9251   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    1.2182   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.8453   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.4931   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565    3.8490    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    3.0678    3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    2.3471    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.1946    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.7262    2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692    2.8536    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -0.0007    3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.8601    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176   -1.8083    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589    1.3073   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7173    0.1063    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2294   -0.3937   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470   -1.6316   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -1.6413   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -2.1851   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -2.4045    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -3.2595    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -3.3219    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.8797   -3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.7377   -4.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -1.4238   -4.6015 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
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
 33 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
  9 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  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      -9.003  -0.205   2.610  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.186   0.342   1.208  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.198  -0.345   0.299  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.790  -0.047   0.819  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.833  -0.758  -0.127  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.410  -0.547   0.267  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.487  -1.266  -0.666  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.623  -0.800  -2.075  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.323   0.685  -2.223  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.923   0.991  -1.784  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.096   1.516  -2.653  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.294   1.861  -2.350  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.721   1.608  -0.950  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.002   2.372   0.076  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.809   3.266  -0.273  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.201   2.129   1.449  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.523   2.908   2.423  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.105   1.087   1.857  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.507   1.478   2.038  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.010   2.688   1.846  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       2.041   4.024   1.337  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       3.514   0.446   2.495  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.606  -0.648   1.541  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.637  -0.926   0.777  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.835  -0.151   0.793  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.962   0.843   1.534  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.951  -0.486  -0.048  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.202   0.239  -0.101  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.014  -0.480  -1.098  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.297  -0.118  -1.462  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.323  -1.017  -1.761  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.367  -1.499  -1.592  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.047  -1.552  -0.959  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.220  -2.450  -1.263  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.481  -1.508   1.414  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.570  -2.689   2.223  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.798  -1.517  -2.950  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.533  -2.171  -3.931  0.00  0.00           C+0
HETATM   39  H   UNK     0      -8.798  -1.293   2.547  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.983  -0.060   3.133  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.209   0.348   3.152  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.991   1.430   1.178  0.00  0.00           H+0
HETATM   43  H   UNK     0     -10.198   0.121   0.831  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.365  -1.430   0.233  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.261   0.055  -0.740  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.680  -0.357   1.857  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.561   1.034   0.730  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.086  -1.821  -0.117  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.039  -0.308  -1.132  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.170   0.540   0.279  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.199  -0.895   1.310  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.707  -2.354  -0.649  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.443  -1.145  -0.284  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.662  -0.957  -2.417  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.455   0.926  -3.293  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.028   1.281  -1.615  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.646   0.760  -0.775  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.456   1.714  -3.681  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.515   2.925  -2.636  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.951   1.218  -3.006  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.799   1.845  -0.853  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.658   0.493  -0.785  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.857   3.849   1.952  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.074   3.068   3.349  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.460   2.347   2.729  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.982   0.195   1.200  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.724   0.726   2.861  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.069   2.854   2.014  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.950  -0.001   3.415  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.399   0.860   2.937  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.518  -1.808   0.112  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.059   1.307  -0.349  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.717   0.106   0.888  0.00  0.00           H+0
HETATM   74  H   UNK     0      12.229  -0.394  -2.017  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.647  -1.632  -0.894  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.121  -1.641  -2.654  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.758  -2.185  -2.347  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.649  -2.405   3.307  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.480  -3.260   1.992  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.679  -3.322   2.125  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.236  -2.880  -3.480  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.818  -2.738  -4.549  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.041  -1.424  -4.601  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4   44   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5    4    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   37   54                                             
CONECT    9    8   10   55   56                                             
CONECT   10    9   11   57                                                  
CONECT   11   10   12   58                                                  
CONECT   12   11   13   59   60                                             
CONECT   13   12   14   61   62                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   63   64   65                                             
CONECT   18   16   19   66   67                                             
CONECT   19   18   20   22                                                  
CONECT   20   19   21   68                                                  
CONECT   21   20                                                            
CONECT   22   19   23   69   70                                             
CONECT   23   22   24   35                                                  
CONECT   24   23   25   71                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   72   73                                             
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   74   75   76                                             
CONECT   32   29   33   77                                                  
CONECT   33   32   34   27                                                  
CONECT   34   33                                                            
CONECT   35   23   36                                                       
CONECT   36   35   78   79   80                                             
CONECT   37    8   38                                                       
CONECT   38   37   81   82   83                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   24                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  166    0
END

RDKit          3D

83 83  0  0  0  0  0  0  0  0999 V2000
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   -1.0957    1.5155   -2.6527 C   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

Not Available

Chemical Formula

C₂₉H₄₅ClN₂O₆

Average Mass

553.1400 Da

Monoisotopic Mass

552.29661 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(OC)=CC1=O)=C/Cl)OC

InChI Identifier

InChI=1S/C29H45ClN2O6/c1-6-7-8-9-11-14-24(36-3)15-12-10-13-16-27(33)31(2)21-23(20-30)17-25(37-4)18-28(34)32-22-26(38-5)19-29(32)35/h10,12,18-20,24H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20-,25-18+/t24-/m0/s1

InChI Key

MCGPGUSLTPAGCR-DINDZMPHSA-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	11141095

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	5.78	ALOGPS
logP	3.72	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	85.38 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	155.4 m³·mol⁻¹	ChemAxon
Polarizability	62.56 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

NPA010008

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8801916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10626553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kan Y, Sakamoto B, Fujita T, Nagai H: New malyngamides from the Hawaiian cyanobacterium Lyngbya majuscula. J Nat Prod. 2000 Dec;63(12):1599-602. doi: 10.1021/np000250t. [PubMed:11141095 ]
Shih CY, Chang TT, Chen CL, Li WS: Antiangiogenic Effect of Isomalyngamide A Riboside CY01 in Breast Cancer Cells via Inhibition of Migration, Tube Formation and pVEGFR2/pAKT Signals. Anticancer Agents Med Chem. 2020;20(3):386-399. doi: 10.2174/1871520619666191019123244. [PubMed:31629398 ]
Dussault D, Vu KD, Vansach T, Horgen FD, Lacroix M: Antimicrobial effects of marine algal extracts and cyanobacterial pure compounds against five foodborne pathogens. Food Chem. 2016 May 15;199:114-8. doi: 10.1016/j.foodchem.2015.11.119. Epub 2015 Nov 26. [PubMed:26775951 ]
More SV, Chang TT, Chiao YP, Jao SC, Lu CK, Li WS: Glycosylation enhances the anti-migratory activities of isomalyngamide A analogs. Eur J Med Chem. 2013 Jun;64:169-78. doi: 10.1016/j.ejmech.2013.03.044. Epub 2013 Apr 6. [PubMed:23644200 ]
Chang TT, More SV, Lu IH, Hsu JC, Chen TJ, Jen YC, Lu CK, Li WS: Isomalyngamide A, A-1 and their analogs suppress cancer cell migration in vitro. Eur J Med Chem. 2011 Sep;46(9):3810-9. doi: 10.1016/j.ejmech.2011.05.049. Epub 2011 May 27. [PubMed:21676505 ]
Tan LT, Goh BP, Tripathi A, Lim MG, Dickinson GH, Lee SS, Teo SL: Natural antifoulants from the marine cyanobacterium Lyngbya majuscula. Biofouling. 2010 Aug;26(6):685-95. doi: 10.1080/08927014.2010.508343. [PubMed:20658384 ]

Showing NP-Card for Isomalyngamide A (NP0003584)

MOL for NP0003584 (Isomalyngamide A)

3D MOL for NP0003584 (Isomalyngamide A)

3D SDF for NP0003584 (Isomalyngamide A)

3D-SDF for NP0003584 (Isomalyngamide A)

PDB for NP0003584 (Isomalyngamide A)

3D PDB for NP0003584 (Isomalyngamide A)

SMILES for NP0003584 (Isomalyngamide A)

INCHI for NP0003584 (Isomalyngamide A)

Structure for NP0003584 (Isomalyngamide A)

3D Structure for NP0003584 (Isomalyngamide A)