NP-MRD: Showing NP-Card for Malyngamide U (NP0004505)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 01:58:41 UTC

Updated at

2021-07-15 16:49:22 UTC

NP-MRD ID

NP0004505

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malyngamide U

Provided By

NPAtlas

Description

(4E,7S)-N-[(2S)-2-[(1S,6S)-6-hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-4-enimidic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Malyngamide U is found in Lyngbya majuscula. Based on a literature review very few articles have been published on (4E,7S)-N-[(2S)-2-[(1S,6S)-6-hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-4-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118073D          

 68 68  0  0  0  0            999 V2000
    3.5983    4.2913   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    2.7951   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1450    2.4264    0.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8468    1.1693   -0.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2508   -0.1354    0.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2692   -0.6940   -0.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8796   -2.0985   -0.2428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2876   -2.0097    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.4308    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -2.3283    2.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2347   -1.4867    2.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8636   -2.0117    2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -3.0685    1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.3755    1.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -1.9480    1.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4141   -1.1088    1.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8744   -0.8646    2.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -1.5543    2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.0063    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6306    1.0982    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    1.6143    1.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.6903   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    2.5567   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.4771   -2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.5912   -2.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7148   -0.5656   -1.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5985   -1.6173   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.0271   -0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.0734   -2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    4.5820   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    4.2982    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    4.9184   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.3093   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    2.7760   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    2.5815    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    3.2535   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    1.1115   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    1.1916    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.8905    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.1442    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.9629   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -2.7305   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -2.5788   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -1.6188    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.8406    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -1.9560    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.3492    3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.4150    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.5312    3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.5140    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -2.9665    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -2.0762    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.8653    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -1.2525    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -1.2321    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783   -2.6583    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    0.4478    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    3.3968   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    2.0349   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    3.0801   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    1.8695   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    1.1219   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536    0.2278   -3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -0.8365   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279   -1.5400   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.6129   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.9370   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    0.6181   -2.5379 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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 19  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  6  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  6  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  1  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  6  0  0  0
 27 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
M  END

     RDKit          3D

 68 68  0  0  0  0  0  0  0  0999 V2000
    3.5983    4.2913   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    2.7951   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    2.4264    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    1.1693   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -0.1354    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.6940   -0.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8796   -2.0985   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -2.0097    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.4308    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -2.3283    2.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -1.4867    2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -2.0117    2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -3.0685    1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.3755    1.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -1.9480    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141   -1.1088    1.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8744   -0.8646    2.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -1.5543    2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.0063    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6306    1.0982    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    1.6143    1.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.6903   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    2.5567   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.4771   -2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.5912   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148   -0.5656   -1.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5985   -1.6173   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.0271   -0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.0734   -2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    4.5820   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    4.2982    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    4.9184   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.3093   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    2.7760   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    2.5815    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    3.2535   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    1.1115   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    1.1916    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.8905    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.1442    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.9629   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -2.7305   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -2.5788   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -1.6188    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.8406    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -1.9560    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.3492    3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.4150    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.5312    3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.5140    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -2.9665    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -2.0762    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.8653    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -1.2525    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -1.2321    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783   -2.6583    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    0.4478    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    3.3968   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    2.0349   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    3.0801   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    1.8695   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    1.1219   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536    0.2278   -3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -0.8365   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279   -1.5400   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.6129   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.9370   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    0.6181   -2.5379 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 26 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  6
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  1
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  6
 27 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
M  END


  Mrv1652306242118073D          

 68 68  0  0  0  0            999 V2000
    3.5983    4.2913   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    2.7951   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1450    2.4264    0.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8468    1.1693   -0.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2508   -0.1354    0.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2692   -0.6940   -0.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8796   -2.0985   -0.2428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2876   -2.0097    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.4308    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -2.3283    2.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2347   -1.4867    2.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8636   -2.0117    2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -3.0685    1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.3755    1.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -1.9480    1.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4141   -1.1088    1.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8744   -0.8646    2.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -1.5543    2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.0063    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6306    1.0982    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    1.6143    1.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.6903   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    2.5567   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.4771   -2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.5912   -2.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7148   -0.5656   -1.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5985   -1.6173   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.0271   -0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.0734   -2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    4.5820   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    4.2982    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    4.9184   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.3093   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    2.7760   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    2.5815    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    3.2535   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    1.1115   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    1.1916    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.8905    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.1442    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.9629   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -2.7305   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -2.5788   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -1.6188    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.8406    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -1.9560    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.3492    3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.4150    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.5312    3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.5140    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -2.9665    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -2.0762    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.8653    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -1.2525    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -1.2321    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783   -2.6583    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    0.4478    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    3.3968   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    2.0349   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    3.0801   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    1.8695   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    1.1219   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536    0.2278   -3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -0.8365   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279   -1.5400   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.6129   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.9370   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    0.6181   -2.5379 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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 19  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  6  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  6  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  1  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  6  0  0  0
 27 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004505

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO5/c1-5-6-8-11-18(28-3)12-9-7-10-13-21(26)24-16-20(29-4)22-19(25)15-14-17(2)23(22)27/h7,9,14,18-20,22,25H,5-6,8,10-13,15-16H2,1-4H3,(H,24,26)/b9-7+/t18-,19-,20+,22-/m0/s1

> <INCHI_KEY>
CERISUFCIISKED-GHCVQRJKSA-N

> <FORMULA>
C23H39NO5

> <MOLECULAR_WEIGHT>
409.567

> <EXACT_MASS>
409.28282336

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.93850659075029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,7S)-N-[(2S)-2-[(1S,6S)-6-hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-4-enamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.2338688183333337

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.665224690784967

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.512294007113177

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2047357425050147

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
116.95069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7S)-N-[(2S)-2-[(1S,6S)-6-hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 68  0  0  0  0  0  0  0  0999 V2000
    3.5983    4.2913   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    2.7951   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    2.4264    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    1.1693   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -0.1354    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.6940   -0.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8796   -2.0985   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -2.0097    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.4308    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -2.3283    2.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -1.4867    2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -2.0117    2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -3.0685    1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.3755    1.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -1.9480    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141   -1.1088    1.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8744   -0.8646    2.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -1.5543    2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.0063    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6306    1.0982    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    1.6143    1.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.6903   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    2.5567   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.4771   -2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.5912   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148   -0.5656   -1.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5985   -1.6173   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.0271   -0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.0734   -2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    4.5820   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    4.2982    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    4.9184   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.3093   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    2.7760   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    2.5815    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    3.2535   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    1.1115   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    1.1916    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.8905    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.1442    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.9629   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -2.7305   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -2.5788   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -1.6188    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.8406    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -1.9560    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.3492    3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.4150    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.5312    3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.5140    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -2.9665    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -2.0762    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.8653    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -1.2525    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -1.2321    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783   -2.6583    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    0.4478    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    3.3968   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    2.0349   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    3.0801   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    1.8695   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    1.1219   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536    0.2278   -3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -0.8365   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279   -1.5400   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.6129   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.9370   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    0.6181   -2.5379 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 26 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  6
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  1
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  6
 27 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  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       3.598   4.291  -0.450  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.962   2.795  -0.786  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.145   2.426   0.008  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.847   1.169  -0.097  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.251  -0.135   0.131  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.269  -0.694  -0.796  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.880  -2.099  -0.243  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.288  -2.010   1.110  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.041  -2.431   1.366  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.478  -2.328   2.728  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.235  -1.487   2.813  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.864  -2.012   2.001  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.694  -3.068   1.344  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.149  -1.375   1.914  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.198  -1.948   1.104  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.414  -1.109   1.138  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.874  -0.865   2.420  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.043  -1.554   2.689  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.551   0.006   0.185  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.631   1.098   0.148  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.093   1.614   1.139  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.265   1.690  -1.158  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.078   2.557  -1.257  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.973   1.477  -2.245  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.191   0.591  -2.102  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.715  -0.566  -1.254  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.598  -1.617  -1.258  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.120  -0.027  -0.998  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.842   0.073  -2.382  0.00  0.00           C+0
HETATM   30  H   UNK     0       2.749   4.582  -1.099  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.366   4.298   0.628  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.478   4.918  -0.662  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.006   2.309  -0.404  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.060   2.776  -1.871  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.856   2.582   1.126  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.951   3.253  -0.142  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.295   1.111  -1.177  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.811   1.192   0.572  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.108  -0.891   0.296  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.800  -0.144   1.209  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.723  -0.963  -1.800  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.789  -2.731  -0.202  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.169  -2.579  -0.934  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.808  -1.619   1.980  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.479  -2.841   0.553  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.239  -1.956   3.466  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.209  -3.349   3.123  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.424  -0.415   2.610  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.102  -1.531   3.882  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.323  -0.514   2.452  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.391  -2.966   1.549  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.762  -2.076   0.090  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.237  -1.865   0.737  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.854  -1.252   1.973  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.390  -1.232   3.687  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.878  -2.658   2.623  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.589   0.448   0.367  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.359   3.397  -1.967  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.163   2.035  -1.582  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.941   3.080  -0.265  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.776   1.869  -3.229  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.986   1.122  -1.533  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.554   0.228  -3.078  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.678  -0.837  -1.572  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.328  -1.540  -1.909  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.697   0.613  -2.822  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.776  -0.937  -2.842  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.894   0.618  -2.538  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5    4    6   39   40                                             
CONECT    6    5    7   28   41                                             
CONECT    7    6    8   42   43                                             
CONECT    8    7    9   44                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   50                                                  
CONECT   15   14   16   51   52                                             
CONECT   16   15   17   19   53                                             
CONECT   17   16   18                                                       
CONECT   18   17   54   55   56                                             
CONECT   19   16   20   26   57                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22   58   59   60                                             
CONECT   24   22   25   61                                                  
CONECT   25   24   26   62   63                                             
CONECT   26   25   27   19   64                                             
CONECT   27   26   65                                                       
CONECT   28    6   29                                                       
CONECT   29   28   66   67   68                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END

RDKit          3D

68 68  0  0  0  0  0  0  0  0999 V2000
    3.5983    4.2913   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    2.7951   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    2.4264    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    1.1693   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -0.1354    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.6940   -0.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8796   -2.0985   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -2.0097    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.4308    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -2.3283    2.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -1.4867    2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -2.0117    2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -3.0685    1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.3755    1.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -1.9480    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141   -1.1088    1.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8744   -0.8646    2.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -1.5543    2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.0063    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6306    1.0982    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    1.6143    1.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.6903   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    2.5567   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.4771   -2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.5912   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148   -0.5656   -1.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5985   -1.6173   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.0271   -0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.0734   -2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    4.5820   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    4.2982    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    4.9184   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.3093   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    2.7760   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    2.5815    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    3.2535   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    1.1115   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    1.1916    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.8905    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.1442    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.9629   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -2.7305   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -2.5788   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -1.6188    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.8406    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -1.9560    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.3492    3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.4150    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.5312    3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.5140    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -2.9665    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -2.0762    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.8653    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -1.2525    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -1.2321    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783   -2.6583    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893    0.4478    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    3.3968   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    2.0349   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    3.0801   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    1.8695   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    1.1219   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536    0.2278   -3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -0.8365   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279   -1.5400   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.6129   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.9370   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    0.6181   -2.5379 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 26 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  6
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  1
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  6
 27 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4E,7S)-N-[(2S)-2-[(1S,6S)-6-Hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-4-enimidate	Generator

Chemical Formula

C₂₃H₃₉NO₅

Average Mass

409.5670 Da

Monoisotopic Mass

409.28282 Da

IUPAC Name

(4E,7S)-N-[(2S)-2-[(1S,6S)-6-hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-4-enamide

Traditional Name

(4E,7S)-N-[(2S)-2-[(1S,6S)-6-hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-4-enamide

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H](C\C=C\CCC(=O)NC[C@@H](OC)[C@@H]1[C@@H](O)CC=C(C)C1=O)OC

InChI Identifier

InChI=1S/C23H39NO5/c1-5-6-8-11-18(28-3)12-9-7-10-13-21(26)24-16-20(29-4)22-19(25)15-14-17(2)23(22)27/h7,9,14,18-20,22,25H,5-6,8,10-13,15-16H2,1-4H3,(H,24,26)/b9-7+/t18-,19-,20+,22-/m0/s1

InChI Key

CERISUFCIISKED-GHCVQRJKSA-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	12542362

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Fatty acyl
Fatty amide
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.37	ALOGPS
logP	3.23	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.86 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	116.95 m³·mol⁻¹	ChemAxon
Polarizability	46.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003560

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

552817

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Malyngamide U (NP0004505)

MOL for NP0004505 (Malyngamide U)

3D MOL for NP0004505 (Malyngamide U)

3D SDF for NP0004505 (Malyngamide U)

3D-SDF for NP0004505 (Malyngamide U)

PDB for NP0004505 (Malyngamide U)

3D PDB for NP0004505 (Malyngamide U)

SMILES for NP0004505 (Malyngamide U)

INCHI for NP0004505 (Malyngamide U)

Structure for NP0004505 (Malyngamide U)

3D Structure for NP0004505 (Malyngamide U)