NP-MRD: Showing NP-Card for n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid (NP0197060)

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Record Information

Version

2.0

Created at

2022-09-04 15:15:24 UTC

Updated at

2022-09-04 15:15:24 UTC

NP-MRD ID

NP0197060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid

Description

N-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic 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-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171501512D          

 57 60  0  0  0  0            999 V2000
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367    2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    1.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
  2  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  2  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 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
 29 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
    1.5953   -4.8801    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -5.1226    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -6.0161    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -4.3652   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -4.5670   -0.8593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4125   -3.3979   -0.8060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1838   -2.5033   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -1.1964   -1.3854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2409   -0.5557   -1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    0.5974   -1.1177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8168    1.0993   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091    2.2746   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6688    2.5127   -1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600    2.3708    0.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9949    3.6611    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2434    3.6028    1.3658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5234    4.7629    2.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5387    5.4209    2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833    6.5413    3.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0963    7.0081    3.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3128    8.0417    4.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0627    6.3312    2.9953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7792    5.2189    2.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7675    4.6611    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1688    2.3378    2.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3587    2.4921    3.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567    1.4160    1.1927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4564    0.8889    0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    1.4917   -1.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6644    2.7529   -1.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    1.0085   -2.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4301    1.4062   -3.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.4593   -1.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3494   -0.7556   -1.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -0.0826   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    0.8984    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -0.5437    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    0.2247    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.6859    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    2.0494   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    1.5030    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    1.8838   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546    1.3521   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3567    1.8382    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7468    1.3414    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -0.1533    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2126   -0.5975    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7040   -0.0412    2.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659   -2.1005    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -3.9651   -0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -4.3586   -2.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2299   -4.9970   -2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4073   -5.3953   -3.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345   -5.3208   -2.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2337   -6.6384   -2.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -5.0315   -2.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7190   -6.2399   -2.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.9224    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -5.6846    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -4.8848    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -3.6196   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -5.4150   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -2.8370    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -1.1178   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    0.1827   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    0.2314   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.2820   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    3.2050   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    2.7945   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    2.3013    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0584    3.4374    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    5.0635    2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9842    7.0670    3.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0413    6.6947    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1727    1.9445    2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    2.2532    3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517    0.6497    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422    0.0425    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    1.7581   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    3.1945   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    1.5988   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    0.7781   -3.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -0.7708   -3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -1.5965   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.4776   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -1.5945    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.2322    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    0.0176    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    2.0540    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2293    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    3.1683    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    1.7562   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    1.9259    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    0.3983    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4517    3.0010   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    1.4712   -1.8283 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>
NP0197060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCC(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)OC1OC1OC(CO)C(O)C(O)C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h14-15,18,20-22,25-36,42,44,47-52H,4-13,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)

> <INCHI_KEY>
MKQADTKNJYGXNQ-UHFFFAOYSA-N

> <FORMULA>
C37H62N4O16

> <MOLECULAR_WEIGHT>
818.915

> <EXACT_MASS>
818.416081932

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
86.06430783074825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-12-methyltridecanamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-1.6231419216666665

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.818765169416714

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.697946739976079

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5179609021260854

> <JCHEM_POLAR_SURFACE_AREA>
306.36999999999995

> <JCHEM_REFRACTIVITY>
194.56470000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-{2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-12-methyltridecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.497  -0.778   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.003  -0.458   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.773  -1.792   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.305  -1.953   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.743  -2.936   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.063  -4.443   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      11.629   0.949   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      10.724   2.194   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.351   3.601   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.882   3.762   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.509   5.169   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      13.787   2.516   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      13.161   1.110   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.066  -0.136   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   26   32                                                  
CONECT   32   31                                                            
CONECT   33   28   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33   40                                                  
CONECT   40   39                                                            
CONECT   41   22   42                                                       
CONECT   42   41   17   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Value	Source
N-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidate	Generator

Chemical Formula

C₃₇H₆₂N₄O₁₆

Average Mass

818.9150 Da

Monoisotopic Mass

818.41608 Da

IUPAC Name

N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-12-methyltridecanamide

Traditional Name

N-(6-{2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-12-methyltridecanamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)OC1OC1OC(CO)C(O)C(O)C1NC(C)=O

InChI Identifier

InChI=1S/C37H62N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h14-15,18,20-22,25-36,42,44,47-52H,4-13,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)

InChI Key

MKQADTKNJYGXNQ-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

N-acyl-alpha-hexosamine
O-glycosyl compound
Disaccharide
Glycosyl compound
N-glycosyl compound
Pyrimidone
Hydropyrimidine
Fatty acyl
Pyrimidine
N-acyl-amine
Oxane
Fatty amide
Acetamide
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Lactam
Urea
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Primary alcohol
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.76	ALOGPS
logP	-1.6	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	306.37 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	194.56 m³·mol⁻¹	ChemAxon
Polarizability	86.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid (NP0197060)

MOL for NP0197060 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid)

3D MOL for NP0197060 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid)

3D SDF for NP0197060 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid)

3D-SDF for NP0197060 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid)

PDB for NP0197060 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid)

3D PDB for NP0197060 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid)

SMILES for NP0197060 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid)

INCHI for NP0197060 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid)

Structure for NP0197060 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid)

3D Structure for NP0197060 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-12-methyltridecanimidic acid)