NP-MRD: Showing NP-Card for n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (NP0303357)

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Record Information

Version

2.0

Created at

2022-09-10 17:38:58 UTC

Updated at

2022-09-10 17:38:58 UTC

NP-MRD ID

NP0303357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

Description

N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102219392D          

 58 62  0  0  0  0            999 V2000
    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
    1.4289   -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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
  2  4  2  0  0  0  0
  4  5  1  4  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 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
 18 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  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 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
 31 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
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 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
 48 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
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 47 55  1  0  0  0  0
 55 56  1  0  0  0  0
 34 57  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -0.3739   -0.9219   -3.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.3999   -1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -2.7567   -1.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.6079   -0.9016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.0592    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4585   -0.3515    1.4536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5166    0.3246    0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.1016    1.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4194    1.1104    1.9692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5202    1.5995    2.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    0.7184    2.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6850    1.8810    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    3.0275    3.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -0.4346    2.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070   -0.4681    0.6792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8074   -1.5918    0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8895   -1.2490   -0.5137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8372   -1.8395   -1.9032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1931   -3.1887   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9387   -1.1791   -2.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0071   -1.7460   -3.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2236   -1.3374   -1.9413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8206   -0.0963   -1.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1160   -2.1160   -0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1997   -1.6793    0.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7525   -0.5788    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8552   -1.0677    1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -0.5167    0.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3993   -1.7944   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.5588    2.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    1.5152    1.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6378    2.4195    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.4238    1.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    0.8928    0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1115    1.4116    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    1.8473   -0.8541 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6710    3.1915   -0.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469    3.6683   -0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4759    3.8597    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    4.3454    0.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    2.9636   -1.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5349    3.7789   -2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323    1.8488   -2.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2443    2.3932   -3.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    0.9949   -1.4229 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5855    0.7365   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -0.5775   -0.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6399   -0.9287    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -2.2610    1.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2232   -2.3870    2.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -3.0394    0.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3189   -4.0094    1.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6859   -2.2793   -0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8388   -2.7561   -1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343   -0.8041   -0.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0445   -0.1878    0.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -0.6126    0.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7351   -1.2893   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -0.7286   -3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -1.5972   -4.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.0871   -3.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -3.3460   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -2.1487    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -1.1343    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -0.9370    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    1.8666    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    2.5124    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003    0.5303    3.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402    2.0846    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    1.6062    2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    3.7254    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126    0.4198    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9333   -0.1337   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520   -1.7094   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7291   -3.5205   -2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6715   -0.1108   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7642   -1.3360   -4.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9425   -1.8652   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7873   -0.1413   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9656   -2.5300    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9796    0.3310    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9498   -0.4017    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7433   -2.0069    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    0.2028   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -1.8871   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    2.1353    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    1.7925    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    2.9017    3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    4.0132    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.9592   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    1.6250   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    4.7243   -1.3399 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>
NP0303357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(CO)OC(OC3C(O)C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C3O)C(N=C(C)O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)53-32(27)56-24-12(6-37)54-29(13(17(24)42)33-8(2)38)57-26-16(41)10(4-35)52-31(23(26)48)55-25-11(5-36)51-28(49)21(46)20(25)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)

> <INCHI_KEY>
FAHLTYBIBGVGRR-UHFFFAOYSA-N

> <FORMULA>
C32H55NO25

> <MOLECULAR_WEIGHT>
853.774

> <EXACT_MASS>
853.306316275

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
81.4246249686794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

> <JCHEM_LOGP>
-8.437402900666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.220534766225867

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.421255140518223

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543

> <JCHEM_POLAR_SURFACE_AREA>
419.1100000000001

> <JCHEM_REFRACTIVITY>
175.6559000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   57                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15    8   29                                                  
CONECT   29   28                                                            
CONECT   30    6   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   57                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47   56                                                  
CONECT   56   55                                                            
CONECT   57   34    5   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

View in JSmol

Synonyms

Value	Source
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidate	Generator

Chemical Formula

C₃₂H₅₅NO₂₅

Average Mass

853.7740 Da

Monoisotopic Mass

853.30632 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(CO)OC(OC3C(O)C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C3O)C(N=C(C)O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)53-32(27)56-24-12(6-37)54-29(13(17(24)42)33-8(2)38)57-26-16(41)10(4-35)52-31(23(26)48)55-25-11(5-36)51-28(49)21(46)20(25)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)

InChI Key

FAHLTYBIBGVGRR-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Oxacycle
Acetal
Polyol
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Alcohol
Primary alcohol
Organopnictogen 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	-8.4	ChemAxon
pKa (Strongest Acidic)	5.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	419.11 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.66 m³·mol⁻¹	ChemAxon
Polarizability	81.42 Å³	ChemAxon
Number of Rings	5	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

75995827

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-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (NP0303357)

MOL for NP0303357 (n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D MOL for NP0303357 (n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D SDF for NP0303357 (n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D-SDF for NP0303357 (n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

PDB for NP0303357 (n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D PDB for NP0303357 (n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

SMILES for NP0303357 (n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

INCHI for NP0303357 (n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

Structure for NP0303357 (n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D Structure for NP0303357 (n-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)