NP-MRD: Showing NP-Card for n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid (NP0235372)

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Record Information

Version

2.0

Created at

2022-09-06 17:57:33 UTC

Updated at

2022-09-06 17:57:33 UTC

NP-MRD ID

NP0235372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid

Description

N-[1-({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. N-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519052D          

 59 59  0  0  0  0            999 V2000
   15.7184   -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
   17.1473   -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
   18.5762   -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
   20.0052   -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
   21.4341   -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
   22.8631   -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
   24.2920   -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
   25.7210   -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
   27.1499   -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
   28.5788   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.0625    0.0000 C   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
   30.7223   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -7.0125    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
   32.1512   -6.1875    0.0000 O   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
   32.1512   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -4.5375    0.0000 C   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
   33.5801   -1.2375    0.0000 O   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
   34.2946   -3.3000    0.0000 O   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
   41.4393   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 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
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 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
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

151151  0  0  0  0  0  0  0  0999 V2000
   16.3240    3.0633    2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1301    2.2792    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2248    1.2432    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0750    1.9674   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.9430   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0155    1.5430   -1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0901    2.3680   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4446    1.6833    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258    0.4859    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3931    0.4761   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5994    0.7162   -2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    0.6321   -2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    1.6764   -2.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085    1.6375   -3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215    0.2940   -2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    0.0218   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.3468   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -1.5484    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -2.7877    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -3.0998    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.0370    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -2.5218    0.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3539   -2.8281   -1.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.5055    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.7826    1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -1.5118   -0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -0.6639   -0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8054   -1.5888   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -2.4477    0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -3.3255    0.9601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6381   -3.1945    2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -3.4491    3.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2085   -3.5326    4.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9256   -2.3442    4.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -4.7460    3.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3440   -4.5819    4.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -5.1130    2.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2872   -4.6144    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -4.7200    0.8382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2268   -5.6936    0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9923   -6.4784   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688   -7.4575   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -6.2632   -1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.1405    1.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4709   -0.6607    2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    1.3520    1.3001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7160    2.1617    2.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    2.1927    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434    1.6837   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895    1.3417    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3076    0.8365   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8272    1.7973   -1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2890    3.0910   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3643    2.9416   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7599    4.2899    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3472    5.2222   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6327    4.6583   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1214    5.6796   -2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6914    4.5198   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6477    2.3407    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9473    3.5719    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183    3.8102    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9539    1.7391    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4736    3.0213    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    0.6227   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7854    0.6327    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5123    2.4853    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4553    2.7096   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8216    0.2175   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7964    0.3604   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5080    0.7806   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4630    2.2585   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8144    3.1263   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4849    3.0378   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2604    1.5092    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8076    2.4632    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2334   -0.4104   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247    0.1655    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   -0.5158   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987    1.2544   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2813   -0.0425   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0447    1.6997   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    0.7519   -3.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -0.4028   -2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499    1.6599   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    2.6807   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    1.7166   -4.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    2.4952   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762   -0.5117   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    0.3821   -3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    0.0827   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    0.7781   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -1.3160   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -2.1335   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158   -0.6309    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -1.5343    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596   -3.7111    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -2.7687    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0235372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)C(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)

> <INCHI_KEY>
GJGSHIFAKSRQJN-UHFFFAOYSA-N

> <FORMULA>
C47H92N2O10

> <MOLECULAR_WEIGHT>
845.257

> <EXACT_MASS>
844.67519717

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
105.84362124428023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[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>
N-(1-{[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                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.010  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.678  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.345  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.679  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.012  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.346  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.680  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.013  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      53.347  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      54.681  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      56.015  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      57.348  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      57.348  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      58.682  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      58.682  -6.160   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      60.016  -3.850   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      61.349  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      61.349  -6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      62.683  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      62.683  -8.470   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      64.017  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      64.017 -10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      65.350 -11.550   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      65.350 -13.090   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      62.683 -11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      62.683 -13.090   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      61.349 -10.780   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      60.016 -11.550   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      61.349  -9.240   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      60.016  -8.470   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      58.682  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      58.682 -10.780   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      57.348  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      62.683  -3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      62.683  -2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      64.017  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      64.017  -6.160   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      65.350  -3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      66.684  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      68.018  -3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      69.351  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      70.685  -3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      72.019  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      73.352  -3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      74.686  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      76.020  -3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      77.353  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      78.687  -3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      77.353  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   29                                                       
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   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   27   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   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                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

View in JSmol

Synonyms

Value	Source
N-[1-({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

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

Traditional Name

N-(1-{[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

CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)C(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)

InChI Key

GJGSHIFAKSRQJN-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

Not Available

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

Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
N-acyl-alpha-hexosamine
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Fatty acyl
Oxane
Secondary alcohol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Acetal
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
Alcohol
Organonitrogen 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	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	105.84 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

85150323

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-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid (NP0235372)

MOL for NP0235372 (n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid)

3D MOL for NP0235372 (n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid)

3D SDF for NP0235372 (n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid)

3D-SDF for NP0235372 (n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid)

PDB for NP0235372 (n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid)

3D PDB for NP0235372 (n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid)

SMILES for NP0235372 (n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid)

INCHI for NP0235372 (n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid)

Structure for NP0235372 (n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid)

3D Structure for NP0235372 (n-[1-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-14-methylpentadecan-2-yl]-2-hydroxytricosanimidic acid)