NP-MRD: Showing NP-Card for Malyngamide 2 (NP0009647)

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Record Information

Version

2.0

Created at

2021-01-05 19:15:18 UTC

Updated at

2021-07-15 17:03:52 UTC

NP-MRD ID

NP0009647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malyngamide 2

Provided By

NPAtlas

Description

(4E,7S)-N-{3-chloro-2-[(1S,2R,3R,5R)-2,3,5-trihydroxy-2-methyl-6-oxocyclohexyl]prop-2-en-1-yl}-7-methoxytetradec-4-enimidic acid belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Malyngamide 2 is found in Lyngbya sordida. Malyngamide 2 was first documented in 2011 (PMID: 21155594). Based on a literature review very few articles have been published on (4E,7S)-N-{3-chloro-2-[(1S,2R,3R,5R)-2,3,5-trihydroxy-2-methyl-6-oxocyclohexyl]prop-2-en-1-yl}-7-methoxytetradec-4-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106513D          

 75 75  0  0  0  0            999 V2000
    8.1392   -1.7141    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -0.5456    1.8842 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5433    0.7235    1.7924 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5548    1.6487    0.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8595    1.6384   -0.5806 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8127    0.5133   -1.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8979   -0.5905   -1.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4431   -0.2807   -1.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7019   -1.5549   -0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2337   -1.3657   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.1143   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.9083   -1.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4837   -0.7765   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9483   -0.5850   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -1.3498   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.4442   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    0.6841   -0.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8253   -0.4141    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -1.5051    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -2.8129    1.5774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027   -0.3165    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8692   -0.1912   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -0.4709   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2550    0.2911   -1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3274    1.5790   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0339    0.2726    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2883    0.6439    1.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3603   -0.4564    2.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077    0.8739    1.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0574    1.0843    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903    2.0160    0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    0.8066   -0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    1.6930   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9420   -2.4530    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   -1.6246   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -2.3361    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -0.3602    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4167    0.5462    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    1.2827    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    2.6870    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709    1.9884    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.5242   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    2.0946   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    0.0601   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    0.8487   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -0.6704    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -1.5777   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.2603   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.8565    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3447   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.5652   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -2.9179   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -1.6529   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -2.8515   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.1460   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -0.9742    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    1.0573    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    1.6476    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.7646   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.6354    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -1.2155    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7573   -0.4295   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5423    1.7629   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5490   -0.7119    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735    1.0218    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7452    1.4894    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2651   -0.8334    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629    0.6051    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017    0.7648    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942    2.1720    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9767    2.8102    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.0643   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    2.5784   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.2856   -1.6590 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
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 21  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  6  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 62  1  1  0  0  0
 24 63  1  6  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
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 27 67  1  1  0  0  0
 28 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END

     RDKit          3D

 75 75  0  0  0  0  0  0  0  0999 V2000
    8.1392   -1.7141    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -0.5456    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.7235    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    1.6487    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    1.6384   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    0.5133   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.5905   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -0.2807   -1.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7019   -1.5549   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.3657   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.1143   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.9083   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.7765   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -0.5850   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -1.3498   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.4442   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    0.6841   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253   -0.4141    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -1.5051    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -2.8129    1.5774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027   -0.3165    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8692   -0.1912   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -0.4709   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2550    0.2911   -1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3274    1.5790   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0339    0.2726    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883    0.6439    1.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.9420   -2.4530    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   -1.6246   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -2.3361    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -0.3602    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8230    1.2827    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    2.6870    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709    1.9884    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5792    0.8487   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8942    2.1720    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0681    2.5784   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.2856   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  6
  8 32  1  0
 32 33  1  0
 29 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  6
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 21 62  1  1
 24 63  1  6
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  1
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
M  END


  Mrv1652306242106513D          

 75 75  0  0  0  0            999 V2000
    8.1392   -1.7141    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -0.5456    1.8842 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5433    0.7235    1.7924 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5548    1.6487    0.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8595    1.6384   -0.5806 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8127    0.5133   -1.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8979   -0.5905   -1.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4431   -0.2807   -1.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7019   -1.5549   -0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2337   -1.3657   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.1143   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.9083   -1.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4837   -0.7765   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9483   -0.5850   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -1.3498   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.4442   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    0.6841   -0.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8253   -0.4141    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -1.5051    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -2.8129    1.5774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027   -0.3165    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8692   -0.1912   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -0.4709   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2550    0.2911   -1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3274    1.5790   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0339    0.2726    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2883    0.6439    1.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3603   -0.4564    2.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077    0.8739    1.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0574    1.0843    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903    2.0160    0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    0.8066   -0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    1.6930   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9420   -2.4530    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   -1.6246   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -2.3361    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -0.3602    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232   -0.9366    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167    0.5462    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    1.2827    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    2.6870    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709    1.9884    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.5242   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    2.0946   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    0.0601   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    0.8487   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -0.6704    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -1.5777   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.2603   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.8565    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3447   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.5652   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -2.9179   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -1.6529   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -2.8515   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.1460   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -0.9742    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    1.0573    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    1.6476    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.7646   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.6354    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -1.2155    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7573   -0.4295   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5423    1.7629   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5490   -0.7119    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735    1.0218    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7452    1.4894    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2651   -0.8334    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629    0.6051    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017    0.7648    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942    2.1720    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9767    2.8102    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.0643   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    2.5784   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.2856   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 21  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
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  5 43  1  0  0  0  0
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  7 47  1  0  0  0  0
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  8 49  1  6  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  0  0  0  0
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 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 62  1  1  0  0  0
 24 63  1  6  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  1  0  0  0
 28 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=O)[C@@]([H])(C(=C(\[H])Cl)\C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H42ClNO6/c1-4-5-6-7-9-12-19(33-3)13-10-8-11-14-22(30)27-17-18(16-26)23-24(31)20(28)15-21(29)25(23,2)32/h8,10,16,19-21,23,28-29,32H,4-7,9,11-15,17H2,1-3H3,(H,27,30)/b10-8+,18-16-/t19-,20+,21+,23+,25-/m0/s1

> <INCHI_KEY>
OEGLIHPBLJQCGW-DRBFKITJSA-N

> <FORMULA>
C25H42ClNO6

> <MOLECULAR_WEIGHT>
488.06

> <EXACT_MASS>
487.2700658

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.39163984377625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,7S)-N-[(2E)-3-chloro-2-[(1S,2R,3R,5R)-2,3,5-trihydroxy-2-methyl-6-oxocyclohexyl]prop-2-en-1-yl]-7-methoxytetradec-4-enamide

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
2.6797932196666663

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.183139335339842

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.101392119255399

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0420210043539813

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
131.16559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7S)-N-[(2E)-3-chloro-2-[(1S,2R,3R,5R)-2,3,5-trihydroxy-2-methyl-6-oxocyclohexyl]prop-2-en-1-yl]-7-methoxytetradec-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 75  0  0  0  0  0  0  0  0999 V2000
    8.1392   -1.7141    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -0.5456    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.7235    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    1.6487    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    1.6384   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    0.5133   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.5905   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -0.2807   -1.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7019   -1.5549   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.3657   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.1143   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.9083   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.7765   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -0.5850   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -1.3498   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.4442   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    0.6841   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253   -0.4141    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -1.5051    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -2.8129    1.5774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027   -0.3165    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8692   -0.1912   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -0.4709   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2550    0.2911   -1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3274    1.5790   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0339    0.2726    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883    0.6439    1.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3603   -0.4564    2.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077    0.8739    1.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0574    1.0843    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903    2.0160    0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    0.8066   -0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    1.6930   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9420   -2.4530    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   -1.6246   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -2.3361    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -0.3602    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232   -0.9366    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167    0.5462    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    1.2827    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    2.6870    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709    1.9884    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.5242   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    2.0946   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    0.0601   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    0.8487   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -0.6704    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -1.5777   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.2603   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.8565    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3447   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.5652   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -2.9179   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -1.6529   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -2.8515   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.1460   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -0.9742    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    1.0573    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    1.6476    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.7646   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.6354    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -1.2155    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7573   -0.4295   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5423    1.7629   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5490   -0.7119    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735    1.0218    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7452    1.4894    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2651   -0.8334    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629    0.6051    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017    0.7648    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942    2.1720    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9767    2.8102    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.0643   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    2.5784   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.2856   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  6
  8 32  1  0
 32 33  1  0
 29 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  6
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 21 62  1  1
 24 63  1  6
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  1
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  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       8.139  -1.714   1.042  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.242  -0.546   1.884  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.543   0.724   1.792  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.555   1.649   0.702  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.859   1.638  -0.581  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.813   0.513  -1.510  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.898  -0.591  -1.103  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.443  -0.281  -1.221  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.702  -1.555  -0.750  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.234  -1.366  -0.823  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.446  -2.114  -1.562  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.011  -1.908  -1.619  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.484  -0.777  -0.762  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.948  -0.585  -0.837  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.620  -1.350  -1.563  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.583   0.444  -0.101  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.999   0.684  -0.114  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.825  -0.414   0.427  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.282  -1.505   0.936  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -5.314  -2.813   1.577  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      -6.303  -0.317   0.412  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.869  -0.191  -0.941  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.229  -0.471  -1.916  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.255   0.291  -1.066  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.327   1.579  -1.599  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.034   0.273   0.202  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.288   0.644   1.432  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.360  -0.456   2.319  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.808   0.874   1.199  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.057   1.084   2.477  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.690   2.016   0.409  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.018   0.807  -0.552  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.264   1.693  -1.341  0.00  0.00           C+0
HETATM   34  H   UNK     0       8.942  -2.453   1.401  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.374  -1.625  -0.033  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.207  -2.336   1.201  0.00  0.00           H+0
HETATM   37  H   UNK     0       9.382  -0.360   2.026  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.023  -0.937   2.967  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.417   0.546   2.055  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.823   1.283   2.785  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.241   2.687   1.183  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.671   1.988   0.482  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.277   2.524  -1.236  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.821   2.095  -0.389  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.856   0.060  -1.558  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.579   0.849  -2.575  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.027  -0.670   0.042  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.178  -1.578  -1.496  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.178  -0.260  -2.325  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.003  -1.857   0.251  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.987  -2.345  -1.470  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.762  -0.565  -0.237  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.862  -2.918  -2.159  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.259  -1.653  -2.686  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.573  -2.852  -1.419  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.060   0.146  -1.095  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.159  -0.974   0.281  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.964   1.057   0.484  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.198   1.648   0.405  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.272   0.765  -1.207  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.216  -1.635   0.997  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.775  -1.216   0.874  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.757  -0.430  -1.781  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.542   1.763  -2.199  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.549  -0.712   0.297  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.874   1.022   0.094  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.745   1.489   1.988  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.265  -0.833   2.363  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.063   0.605   2.503  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.702   0.765   3.335  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.894   2.172   2.623  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.977   2.810   0.953  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.874   2.064  -2.209  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.068   2.578  -0.702  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.303   1.286  -1.659  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   37   38                                             
CONECT    3    2    4   39   40                                             
CONECT    4    3    5   41   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8    7    9   32   49                                             
CONECT    9    8   10   50   51                                             
CONECT   10    9   11   52                                                  
CONECT   11   10   12   53                                                  
CONECT   12   11   13   54   55                                             
CONECT   13   12   14   56   57                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   58                                                  
CONECT   17   16   18   59   60                                             
CONECT   18   17   19   21                                                  
CONECT   19   18   20   61                                                  
CONECT   20   19                                                            
CONECT   21   18   22   29   62                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   63                                             
CONECT   25   24   64                                                       
CONECT   26   24   27   65   66                                             
CONECT   27   26   28   29   67                                             
CONECT   28   27   68                                                       
CONECT   29   27   30   31   21                                             
CONECT   30   29   69   70   71                                             
CONECT   31   29   72                                                       
CONECT   32    8   33                                                       
CONECT   33   32   73   74   75                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  150    0
END

RDKit          3D

75 75  0  0  0  0  0  0  0  0999 V2000
    8.1392   -1.7141    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -0.5456    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.7235    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    1.6487    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    1.6384   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    0.5133   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.5905   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -0.2807   -1.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7019   -1.5549   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.3657   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.1143   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.9083   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.7765   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -0.5850   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -1.3498   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3139   -2.8129    1.5774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027   -0.3165    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8692   -0.1912   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -0.4709   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2550    0.2911   -1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3274    1.5790   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0339    0.2726    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883    0.6439    1.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3603   -0.4564    2.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077    0.8739    1.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0574    1.0843    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903    2.0160    0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    0.8066   -0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    1.6930   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9420   -2.4530    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   -1.6246   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -2.3361    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -0.3602    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232   -0.9366    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167    0.5462    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    1.2827    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    2.6870    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709    1.9884    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.5242   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    2.0946   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    0.0601   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    0.8487   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -0.6704    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -1.5777   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.2603   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.8565    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3447   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.5652   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -2.9179   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -1.6529   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -2.8515   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.1460   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -0.9742    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    1.0573    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    1.6476    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.7646   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.6354    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -1.2155    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7573   -0.4295   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5423    1.7629   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5490   -0.7119    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735    1.0218    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7452    1.4894    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2651   -0.8334    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629    0.6051    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017    0.7648    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942    2.1720    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9767    2.8102    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.0643   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    2.5784   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.2856   -1.6590 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
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  8 32  1  0
 32 33  1  0
 29 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  6
  9 50  1  0
  9 51  1  0
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 33 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4E,7S)-N-{3-chloro-2-[(1S,2R,3R,5R)-2,3,5-trihydroxy-2-methyl-6-oxocyclohexyl]prop-2-en-1-yl}-7-methoxytetradec-4-enimidate	Generator

Chemical Formula

C₂₅H₄₂ClNO₆

Average Mass

488.0600 Da

Monoisotopic Mass

487.27007 Da

IUPAC Name

(4E,7S)-N-[(2E)-3-chloro-2-[(1S,2R,3R,5R)-2,3,5-trihydroxy-2-methyl-6-oxocyclohexyl]prop-2-en-1-yl]-7-methoxytetradec-4-enamide

Traditional Name

(4E,7S)-N-[(2E)-3-chloro-2-[(1S,2R,3R,5R)-2,3,5-trihydroxy-2-methyl-6-oxocyclohexyl]prop-2-en-1-yl]-7-methoxytetradec-4-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H](C\C=C\CCC(=O)NC\C(=C\Cl)[C@@H]1C(=O)[C@H](O)C[C@@H](O)[C@]1(C)O)OC

InChI Identifier

InChI=1S/C25H42ClNO6/c1-4-5-6-7-9-12-19(33-3)13-10-8-11-14-22(30)27-17-18(16-26)23-24(31)20(28)15-21(29)25(23,2)32/h8,10,16,19-21,23,28-29,32H,4-7,9,11-15,17H2,1-3H3,(H,27,30)/b10-8+,18-16-/t19-,20+,21+,23+,25-/m0/s1

InChI Key

OEGLIHPBLJQCGW-DRBFKITJSA-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 sordida	NPAtlas	21155594

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Cyclitol or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Cyclic alcohol
Tertiary alcohol
Carboxamide group
Ketone
Cyclic ketone
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Chloroalkene
Haloalkene
Polyol
Vinyl halide
Vinyl chloride
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Alcohol
Organopnictogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

monoterpenoid (CHEBI:70161 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.1	ALOGPS
logP	2.68	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	131.17 m³·mol⁻¹	ChemAxon
Polarizability	54.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003592

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26386326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Malloy KL, Villa FA, Engene N, Matainaho T, Gerwick L, Gerwick WH: Malyngamide 2, an oxidized lipopeptide with nitric oxide inhibiting activity from a Papua New Guinea marine cyanobacterium. J Nat Prod. 2011 Jan 28;74(1):95-8. doi: 10.1021/np1005407. Epub 2010 Dec 14. [PubMed:21155594 ]

Showing NP-Card for Malyngamide 2 (NP0009647)

MOL for NP0009647 (Malyngamide 2)

3D MOL for NP0009647 (Malyngamide 2)

3D SDF for NP0009647 (Malyngamide 2)

3D-SDF for NP0009647 (Malyngamide 2)

PDB for NP0009647 (Malyngamide 2)

3D PDB for NP0009647 (Malyngamide 2)

SMILES for NP0009647 (Malyngamide 2)

INCHI for NP0009647 (Malyngamide 2)

Structure for NP0009647 (Malyngamide 2)

3D Structure for NP0009647 (Malyngamide 2)