NP-MRD: Showing NP-Card for (2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid (NP0155425)

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Record Information

Version

2.0

Created at

2022-09-02 12:28:46 UTC

Updated at

2022-09-02 12:28:46 UTC

NP-MRD ID

NP0155425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid

Description

Gracilamide A belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. (2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid is found in Gracilaria asiatica. Based on a literature review very few articles have been published on Gracilamide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214282D          

 49 49  0  0  1  0            999 V2000
   21.8625  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5770  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2914  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0059  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7204  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4349  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1493  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8638  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5783  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2927  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0072  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7217  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4362  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1506  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8651  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5796  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2940  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0085  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7230  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4374  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1519  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8664  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5809  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2953  -11.7335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   38.2953  -12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0098  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0098  -10.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7243  -11.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4387  -11.3210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   40.4387  -10.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1532  -10.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1532  -11.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.1532  -12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8677  -11.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.8677  -10.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5822  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2966  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0111  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7256  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4400  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1545  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8690  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5835  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960  -10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4085  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1229  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8374  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5519  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2663  -11.3210    0.0000 C   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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

132132  0  0  0  0  0  0  0  0999 V2000
  -14.6440   -0.4260    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5401    0.2941    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8949    0.4530   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5783   -0.8629   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9325   -0.6947   -2.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5967   -0.0979   -3.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071   -0.7908   -2.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2045   -1.1228   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1294    0.0272   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391   -0.3629    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7063   -1.1226    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4071   -0.4039    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2554    0.8783    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9925    1.5919    1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862    1.0806    2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454   -0.2026    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273   -0.3864    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    0.6813   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    0.4887   -1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.8251   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.9936   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.0652   -2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -0.1064   -1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    0.9532   -2.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7227    2.2246   -2.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.7402   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.5441   -2.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    1.7638   -1.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    1.9878   -1.0863 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3989    3.2393   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    3.1228    0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    0.8045   -0.3330 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1158    0.4862    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    1.0183    0.1676 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1445    1.3187   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -0.2561    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -0.1752    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360    0.9015    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225    0.9640    1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6992   -0.3010    2.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862   -0.2144    3.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841    0.0061    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4569    0.0753    2.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9134   -1.1361    3.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6496   -0.6006    2.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7470   -1.4910    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4100   -0.8842   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945   -1.9984   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0484   -2.4456   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.4451   -0.3548    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8013    3.8139    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279   -0.0588   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4600    1.8120    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5770   -1.0582    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920    1.7907    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9815    1.2038    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.8580    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652   -0.6149    3.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   -1.1254    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1004    0.6586    3.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237   -1.0962    3.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9751   -0.8139    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8413    0.9498    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6261    1.0271    3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3686   -2.0937    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4432   -1.0374    4.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6523   -0.0943    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8065   -1.8801    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1494   -2.4298    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4124   -0.5003   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182   -0.0567   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   -1.6473   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9333   -2.8551   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3968   -2.7311   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1465   -3.3025   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6411   -1.5713   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 13 14  1  0
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 22 93  1  0
 22 94  1  0
 23 95  1  0
 23 96  1  0
 24 97  1  6
 25 98  1  0
 27 99  1  0
 29100  1  6
 30101  1  0
 30102  1  0
 31103  1  0
 32104  1  6
 33105  1  0
 34106  1  1
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 42118  1  0
 42119  1  0
 43120  1  1
 44121  1  0
 44122  1  0
 45123  1  1
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
 48128  1  0
 48129  1  0
 49130  1  0
 49131  1  0
 49132  1  0
M  END


  Mrv1652309022214282D          

 49 49  0  0  1  0            999 V2000
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   22.5770  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2914  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0059  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7204  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4349  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1493  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8638  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5783  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2927  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0072  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7217  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4362  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1506  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8651  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5796  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2940  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0085  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7230  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4374  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1519  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8664  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5809  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2953  -11.7335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   38.2953  -12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0098  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0098  -10.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7243  -11.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4387  -11.3210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   40.4387  -10.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1532  -10.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1532  -11.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.1532  -12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8677  -11.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.8677  -10.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5822  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2966  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0111  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7256  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4400  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1545  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8690  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5835  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960  -10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4085  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1229  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8374  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5519  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2663  -11.3210    0.0000 C   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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)C\C=C\CCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H83NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-34-41(47)43(49)44-39(36-45)42(48)40(46)33-29-27-24-25-28-32-38-35-37(38)31-6-4-2/h27,29,37-42,45-48H,3-26,28,30-36H2,1-2H3,(H,44,49)/b29-27+/t37?,38?,39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
MFPIKADAVWYTIK-SVZYJHTQSA-N

> <FORMULA>
C43H83NO5

> <MOLECULAR_WEIGHT>
694.139

> <EXACT_MASS>
693.627124777

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.80339877779677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,3S,4R,6E)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
12.805375228000003

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.384756797785563

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.19176941187222

> <JCHEM_PKA_STRONGEST_BASIC>
1.9820012448332878

> <JCHEM_POLAR_SURFACE_AREA>
113.51

> <JCHEM_REFRACTIVITY>
208.80710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3S,4R,6E)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      40.810 -21.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.144 -21.903   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.477 -21.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.811 -21.903   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      46.145 -21.133   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      47.478 -21.903   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.812 -21.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      50.146 -21.903   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.479 -21.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      52.813 -21.903   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      54.147 -21.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      55.480 -21.903   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      56.814 -21.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      58.148 -21.903   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      59.482 -21.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      60.815 -21.903   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      62.149 -21.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      63.483 -21.903   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      64.816 -21.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      66.150 -21.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      67.484 -21.133   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      68.817 -21.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      70.151 -21.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      71.485 -21.903   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      71.485 -23.443   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      72.818 -21.133   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      72.818 -19.593   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      74.152 -21.903   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      75.486 -21.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      75.486 -19.593   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      76.819 -18.823   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      76.819 -21.903   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      76.819 -23.443   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      78.153 -21.133   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      78.153 -19.593   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      79.487 -21.903   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      80.820 -21.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      82.154 -21.903   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      83.488 -21.133   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      84.821 -21.903   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      86.155 -21.133   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      87.489 -21.903   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      88.822 -21.133   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      89.592 -19.799   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      90.362 -21.133   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      91.696 -21.903   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      93.030 -21.133   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      94.363 -21.903   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      95.697 -21.133   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   45                                                       
CONECT   45   44   43   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₈₃NO₅

Average Mass

694.1390 Da

Monoisotopic Mass

693.62712 Da

IUPAC Name

(2R)-N-[(2S,3S,4R,6E)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid

Traditional Name

(2R)-N-[(2S,3S,4R,6E)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)C\C=C\CCCCC1CC1CCCC

InChI Identifier

InChI=1S/C43H83NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-34-41(47)43(49)44-39(36-45)42(48)40(46)33-29-27-24-25-28-32-38-35-37(38)31-6-4-2/h27,29,37-42,45-48H,3-26,28,30-36H2,1-2H3,(H,44,49)/b29-27+/t37?,38?,39-,40+,41+,42-/m0/s1

InChI Key

MFPIKADAVWYTIK-SVZYJHTQSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Gracilaria asiatica	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Monosaccharide
N-acyl-amine
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
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	9.42	ALOGPS
logP	12.81	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	1.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	113.51 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	208.81 m³·mol⁻¹	ChemAxon
Polarizability	92.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041564

Chemspider ID

17219515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16059816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid (NP0155425)

MOL for NP0155425 ((2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid)

3D MOL for NP0155425 ((2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid)

3D SDF for NP0155425 ((2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid)

3D-SDF for NP0155425 ((2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid)

PDB for NP0155425 ((2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid)

3D PDB for NP0155425 ((2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid)

SMILES for NP0155425 ((2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid)

INCHI for NP0155425 ((2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid)

Structure for NP0155425 ((2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid)

3D Structure for NP0155425 ((2r)-n-[(2s,3s,4r,6e)-11-(2-butylcyclopropyl)-1,3,4-trihydroxyundec-6-en-2-yl]-2-hydroxypentacosanimidic acid)