NP-MRD: Showing NP-Card for n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid (NP0318177)

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Record Information

Version

2.0

Created at

2022-09-11 18:31:27 UTC

Updated at

2022-09-11 18:31:27 UTC

NP-MRD ID

NP0318177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid

Description

N-[2-(acetyloxy)-3-[N-(22-{N-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid is found in Clathrina coriacea. Based on a literature review very few articles have been published on N-[2-(acetyloxy)-3-[N-(22-{N-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220312D          

 52 51  0  0  0  0            999 V2000
    2.5524    3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    1.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    3.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    4.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    4.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    4.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    6.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    4.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    4.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    4.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    4.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626    4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    4.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7897    4.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937    4.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    4.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    4.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3377    4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0498    4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7545    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4577    4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1516    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8316    4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5413    4.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1785    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9016    4.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7190    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3868    4.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1246    4.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0370    4.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8185    4.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5707    4.5343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2712    4.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9989    4.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2438    3.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3517    5.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7985    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3151    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3305    6.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3269    5.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9923    6.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6303    6.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    2.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  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  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 12 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
  -11.6224   -3.6578   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7859   -2.3908   -2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3016   -1.3206   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -0.7190   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4763    0.5221    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4761    0.8263    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    1.4382   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4865   -1.4367   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8411   -0.9943   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887   -4.1669    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2128   -5.1516    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368   -4.9298    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913   -2.9693   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4446    3.5204   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0167    2.9874   -3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8336    3.8902   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3381    3.6447    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    2.2291    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1635    2.2258    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6509    3.0227    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0450    3.4351    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4110    4.5349    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 37 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 35 47  1  0
 47 48  1  0
 47 49  2  0
 12 50  1  0
 50 51  1  0
 50 52  2  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  6
  6 57  1  0
  6 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 36105  1  0
 36106  1  0
 37107  1  1
 38108  1  0
 38109  1  0
 41110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 45114  1  0
 45115  1  0
 45116  1  0
 48117  1  0
 48118  1  0
 48119  1  0
 51120  1  0
 51121  1  0
 51122  1  0
M  END


  Mrv1652309112220312D          

 52 51  0  0  0  0            999 V2000
    2.5524    3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    1.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    3.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    4.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    4.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    4.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    6.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    4.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    4.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    4.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    4.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626    4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    4.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7897    4.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937    4.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    4.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    4.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3377    4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0498    4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7545    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4577    4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1516    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8316    4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5413    4.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1785    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9016    4.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7190    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3868    4.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1246    4.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0370    4.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8185    4.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5707    4.5343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2712    4.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9989    4.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2438    3.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3517    5.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7985    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3151    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3305    6.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3269    5.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9923    6.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6303    6.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    2.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 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
 15 14  1  4  0  0  0
 15 16  2  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  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 12 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0318177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(CN=C(C)O)CN(CCC=CCCCCCCCCCCCCCCC=CCCN(CC(CN=C(C)O)OC(C)=O)C(C)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H70N4O8/c1-33(45)41-29-39(51-37(5)49)31-43(35(3)47)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-44(36(4)48)32-40(52-38(6)50)30-42-34(2)46/h21-24,39-40H,7-20,25-32H2,1-6H3,(H,41,45)(H,42,46)

> <INCHI_KEY>
VNIFANBKXSABCQ-UHFFFAOYSA-N

> <FORMULA>
C40H70N4O8

> <MOLECULAR_WEIGHT>
735.02

> <EXACT_MASS>
734.51936523

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
88.77948379042607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(acetyloxy)-3-[N-(22-{N-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid

> <JCHEM_LOGP>
5.484315682628666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.489384241230972

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.892892438256332

> <JCHEM_PKA_STRONGEST_BASIC>
4.293502753495091

> <JCHEM_POLAR_SURFACE_AREA>
158.4

> <JCHEM_REFRACTIVITY>
207.1694

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(acetyloxy)-3-[N-(22-{N-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.765   6.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.649   5.393   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.182   3.676   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.496   6.564   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.640   8.187   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.303   9.085   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.215   8.649   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.323   9.718   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.803   9.292   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.952  11.212   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.218   8.772   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.554   7.792   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.749   9.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.376   8.663   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.889   9.143   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.130   8.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.500   8.927   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.779   7.999   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.095   8.878   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.408   7.997   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.722   8.876   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.051   8.021   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.374   8.888   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.708   8.038   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.030   8.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.360   8.050   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.675   8.926   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.988   8.046   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.283   8.945   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.552   7.999   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.877   8.848   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.067   7.795   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.416   8.615   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.942   8.216   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      36.189   9.275   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      37.566   8.191   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.269   8.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.728   7.714   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      42.132   8.464   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      43.439   7.650   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.798   8.376   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      43.388   6.111   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      39.857  10.024   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      38.824  11.232   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.922   9.991   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      37.950  12.444   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      36.077  11.039   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.319  12.243   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      34.777  12.106   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.927   5.938   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.183   4.898   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.852   4.723   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   50                                                  
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                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   35   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   12   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Value	Source
N-[2-(Acetyloxy)-3-[N-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidate	Generator

Chemical Formula

C₄₀H₇₀N₄O₈

Average Mass

735.0200 Da

Monoisotopic Mass

734.51937 Da

IUPAC Name

N-[2-(acetyloxy)-3-[N-(22-{N-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid

Traditional Name

N-[2-(acetyloxy)-3-[N-(22-{N-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC(CN=C(C)O)CN(CCC=CCCCCCCCCCCCCCCC=CCCN(CC(CN=C(C)O)OC(C)=O)C(C)=O)C(C)=O

InChI Identifier

InChI=1S/C40H70N4O8/c1-33(45)41-29-39(51-37(5)49)31-43(35(3)47)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-44(36(4)48)32-40(52-38(6)50)30-42-34(2)46/h21-24,39-40H,7-20,25-32H2,1-6H3,(H,41,45)(H,42,46)

InChI Key

VNIFANBKXSABCQ-UHFFFAOYSA-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
Clathrina coriacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Acetamide
Carboxamide group
Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.48	ChemAxon
pKa (Strongest Acidic)	5.89	ChemAxon
pKa (Strongest Basic)	4.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.4 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	207.17 m³·mol⁻¹	ChemAxon
Polarizability	88.78 Å³	ChemAxon
Number of Rings	0	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85184545

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid (NP0318177)

MOL for NP0318177 (n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid)

3D MOL for NP0318177 (n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid)

3D SDF for NP0318177 (n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid)

3D-SDF for NP0318177 (n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid)

PDB for NP0318177 (n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid)

3D PDB for NP0318177 (n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid)

SMILES for NP0318177 (n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid)

INCHI for NP0318177 (n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid)

Structure for NP0318177 (n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid)

3D Structure for NP0318177 (n-[2-(acetyloxy)-3-[n-(22-{n-[2-(acetyloxy)-3-[(1-hydroxyethylidene)amino]propyl]acetamido}docosa-3,19-dien-1-yl)acetamido]propyl]ethanimidic acid)