NP-MRD: Showing NP-Card for Halicylindroside B2 (NP0069926)

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Record Information

Version

2.0

Created at

2022-04-28 15:13:33 UTC

Updated at

2022-04-28 15:13:33 UTC

NP-MRD ID

NP0069926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Halicylindroside B2

Description

(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Halicylindroside B2 is found in Halichondria cylindrata. Based on a literature review very few articles have been published on (2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217132D          

 59 59  0  0  1  0            999 V2000
   30.7223   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.4367   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.4367   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7223   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0078   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0078   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.7223   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5788   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.8657   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.8657   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -1.2375    0.0000 O   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
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 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
 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
 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
 21 43  1  1  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 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
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 44 59  1  6  0  0  0
M  END

     RDKit          3D

151151  0  0  0  0  0  0  0  0999 V2000
   -1.1208    5.7510    5.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    4.9664    4.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    3.6600    3.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    2.8025    5.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    1.4760    5.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    0.6256    6.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -0.6704    6.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -1.7875    5.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -1.5551    4.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.0866    3.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568   -0.8608    2.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228   -0.3052    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811   -0.0808    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7501   -1.3103   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -0.9359   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -0.1774   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095    0.2257   -3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    0.9244   -4.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -0.0509   -4.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    0.5284   -4.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    1.5749   -3.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    2.0621   -4.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3534    2.6465   -5.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    2.9199   -3.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    4.1396   -3.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.4533   -2.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    3.3134   -1.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3081    3.5897    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    2.6330    0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    1.7392    1.4894 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2920    0.4467    1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -0.5469    1.5341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7008   -1.8512    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -2.1296    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -0.6978    3.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2340   -1.8664    3.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    0.4523    3.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1759    0.4284    4.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    1.7803    3.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7116    2.2629    3.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    3.4336    4.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    3.8734    5.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    4.1022    4.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    3.1639   -1.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5755    3.4393   -2.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    2.0155   -1.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5272    2.3748   -1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    0.6780   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    0.4765   -3.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -1.0075   -3.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -1.4730   -4.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -0.9948   -5.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -1.4375   -5.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -2.9415   -5.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -3.2672   -4.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -4.7321   -4.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -5.4660   -3.6774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0433   -6.9257   -3.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -4.9968   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    5.8199    5.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    6.7967    5.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    5.2674    5.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    4.8960    3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    5.6038    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    3.8301    3.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    3.1350    3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    3.2888    6.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    2.6012    5.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    1.1284    4.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    1.7561    5.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    0.4961    6.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    1.2505    7.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -1.0335    7.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.4519    6.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -2.1519    5.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -2.6418    5.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.9236    3.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -2.5829    3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -1.9482    4.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -0.2204    4.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1082   -1.7979    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    0.6670    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980   -1.0537    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7851    0.4033    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345   -1.9193    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5963   -2.0065    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9606   -1.8485   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.2711   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922    0.7809   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -0.7619   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    0.9530   -3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -0.6254   -4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391    1.8484   -3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    1.2284   -5.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -0.6156   -3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245   -0.8217   -4.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3972   -0.2962   -4.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282217132D          

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M  END
> <DATABASE_ID>
NP0069926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H92N2O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-40(53)46(57)49-38(43(54)39(52)32-29-26-24-21-22-25-28-31-36(2)3)35-58-47-42(48-37(4)51)45(56)44(55)41(34-50)59-47/h36,38-45,47,50,52-56H,5-35H2,1-4H3,(H,48,51)(H,49,57)/t38-,39+,40+,41+,42+,43-,44-,45-,47+/m0/s1

> <INCHI_KEY>
GJGSHIFAKSRQJN-YBLDBDIVSA-N

> <FORMULA>
C47H92N2O10

> <MOLECULAR_WEIGHT>
845.257

> <EXACT_MASS>
844.67519717

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
106.24545498326093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanamide

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
9.131822729666666

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.544480423057639

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.052293001429966

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981029052794529

> <JCHEM_POLAR_SURFACE_AREA>
198.04

> <JCHEM_REFRACTIVITY>
234.13400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      57.348  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      58.682  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      58.682 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      57.348 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      56.015 -10.780   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      56.015  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      54.681 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      53.347 -10.780   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      57.348 -13.090   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      60.016 -11.550   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      60.016  -8.470   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      61.349  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      62.683  -8.470   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      61.349 -10.780   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      57.348  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      58.682  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      58.682  -4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      57.348  -3.850   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      56.015  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      56.015  -6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      54.681  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      53.347  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.013  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.680  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.346  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.012  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.679  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.345  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.678  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.010  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      54.681  -2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      60.016  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      61.349  -4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      61.349  -6.160   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      62.683  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      64.017  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      65.350  -3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      66.684  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      68.018  -3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      69.351  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      70.685  -3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      72.019  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      73.352  -3.850   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      74.686  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      76.020  -3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      74.686  -6.160   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      60.016  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    1   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   44                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   43                                                  
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                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   21                                                            
CONECT   44   17   45   59                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   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   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   44                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

View in JSmol

Synonyms

Value	Source
(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidate	Generator

Chemical Formula

C₄₇H₉₂N₂O₁₀

Average Mass

845.2570 Da

Monoisotopic Mass

844.67520 Da

IUPAC Name

(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanamide

Traditional Name

(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C47H92N2O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-40(53)46(57)49-38(43(54)39(52)32-29-26-24-21-22-25-28-31-36(2)3)35-58-47-42(48-37(4)51)45(56)44(55)41(34-50)59-47/h36,38-45,47,50,52-56H,5-35H2,1-4H3,(H,48,51)(H,49,57)/t38-,39+,40+,41+,42+,43-,44-,45-,47+/m0/s1

InChI Key

GJGSHIFAKSRQJN-YBLDBDIVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Halichondria cylindrata	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Alcohol
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	6.84	ALOGPS
logP	9.13	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.04 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	234.13 m³·mol⁻¹	ChemAxon
Polarizability	106.25 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

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

162921516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Halicylindroside B2 (NP0069926)

MOL for NP0069926 (Halicylindroside B2)

3D MOL for NP0069926 (Halicylindroside B2)

3D SDF for NP0069926 (Halicylindroside B2)

3D-SDF for NP0069926 (Halicylindroside B2)

PDB for NP0069926 (Halicylindroside B2)

3D PDB for NP0069926 (Halicylindroside B2)

SMILES for NP0069926 (Halicylindroside B2)

INCHI for NP0069926 (Halicylindroside B2)

Structure for NP0069926 (Halicylindroside B2)

3D Structure for NP0069926 (Halicylindroside B2)