NP-MRD: Showing NP-Card for n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid (NP0281358)

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Record Information

Version

2.0

Created at

2022-09-09 07:39:05 UTC

Updated at

2022-09-09 07:39:06 UTC

NP-MRD ID

NP0281358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid

Description

N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid is found in Acanthaster planci. N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514072D          

 66 67  0  0  0  0            999 V2000
  -10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

161162  0  0  0  0  0  0  0  0999 V2000
    1.5286   -2.6342    8.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -2.5352    9.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.5357   10.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -3.7069   11.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -5.0454   11.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -5.7521   10.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -6.0429    9.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -6.7174    7.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -7.0536    6.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -6.5495    5.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -6.8514    4.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -5.5912    3.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.5503    3.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -4.9661    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -5.3286    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -4.1460    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -2.9574    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -1.8025   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -1.3216    0.9389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7688   -1.0565    2.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -0.1712    0.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2285   -0.4121   -0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.1323    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6272    1.3837    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    2.6396    1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    2.6768    0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3199    3.7784   -0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    4.2697   -1.6117 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5575    5.6549   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709    5.6052   -2.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    4.2745   -1.3744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1362    3.2744   -2.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    3.7521   -2.9050 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3361    3.1923   -2.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    1.8404   -2.6883 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1501    0.9857   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    1.3410   -1.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    1.7399   -4.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9334    2.4552   -4.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.3648   -4.9611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7141    1.3437   -5.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    3.5316   -4.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3521    4.6717   -5.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    4.0125    0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4701    5.0715    0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    2.7037    0.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8792    1.7146   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    2.1709    0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    2.8911   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    2.7045   -2.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    3.9269   -0.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5058    3.8660    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    3.6468   -1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869    2.2569   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    2.0728   -2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5728    0.7046   -2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6199   -0.3989   -2.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3163   -0.1975   -4.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.2023   -4.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -1.2386   -4.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -2.3006   -4.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -2.3889   -4.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -1.0807   -4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -0.6997   -6.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.6297   -6.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    1.7274   -5.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -3.5238    7.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -1.7625    7.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -2.6797    8.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -1.4756    9.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -3.2472    9.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.6476   10.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -2.2438   11.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -3.4756   12.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -3.7057   10.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -4.9721   11.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -5.7504   11.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100   -5.3786    9.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -6.8040   10.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -6.8556    9.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -5.2351    8.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -7.6975    8.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -6.1188    7.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -7.7297    7.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -5.8700    5.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -7.4976    4.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191514072D          

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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H95NO15/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-37(54)41(56)36(51-48(62)38(55)32-30-28-26-24-21-16-14-12-10-8-6-4-2)35-63-49-46(61)44(59)47(40(34-53)65-49)66-50-45(60)43(58)42(57)39(33-52)64-50/h17-18,36-47,49-50,52-61H,3-16,19-35H2,1-2H3,(H,51,62)

> <INCHI_KEY>
XZJGFOJUEDROQK-UHFFFAOYSA-N

> <FORMULA>
C50H95NO15

> <MOLECULAR_WEIGHT>
950.302

> <EXACT_MASS>
949.670171363

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.68103718849655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanamide

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
7.000081524666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.292585637731033

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.831136801994594

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4410110877679303

> <JCHEM_POLAR_SURFACE_AREA>
268.32

> <JCHEM_REFRACTIVITY>
252.01400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -18.672  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  14.630   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.667  12.320   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  21.560   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  21.560   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  21.560   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  21.560   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  22.330   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  23.870   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000  24.640   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667  24.640   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  26.180   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  23.870   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335  24.640   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  20.020   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  16.940   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.672  12.320   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.339  12.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      22.673  10.010   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.340   3.850   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   28   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   23   44                                                  
CONECT   44   43                                                            
CONECT   45   20   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

View in JSmol

Synonyms

Value	Source
N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidate	Generator

Chemical Formula

C₅₀H₉₅NO₁₅

Average Mass

950.3020 Da

Monoisotopic Mass

949.67017 Da

IUPAC Name

N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanamide

Traditional Name

N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C50H95NO15/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-37(54)41(56)36(51-48(62)38(55)32-30-28-26-24-21-16-14-12-10-8-6-4-2)35-63-49-46(61)44(59)47(40(34-53)65-49)66-50-45(60)43(58)42(57)39(33-52)64-50/h17-18,36-47,49-50,52-61H,3-16,19-35H2,1-2H3,(H,51,62)

InChI Key

XZJGFOJUEDROQK-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
Acanthaster planci	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
Fatty acyl
N-acyl-amine
Oxane
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.24	ALOGPS
logP	7	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.32 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	252.01 m³·mol⁻¹	ChemAxon
Polarizability	113.68 Å³	ChemAxon
Number of Rings	2	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

73999985

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid (NP0281358)

MOL for NP0281358 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid)

3D MOL for NP0281358 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid)

3D SDF for NP0281358 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid)

3D-SDF for NP0281358 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid)

PDB for NP0281358 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid)

3D PDB for NP0281358 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid)

SMILES for NP0281358 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid)

INCHI for NP0281358 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid)

Structure for NP0281358 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid)

3D Structure for NP0281358 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxydocos-13-en-2-yl)-2-hydroxyhexadecanimidic acid)