NP-MRD: Showing NP-Card for n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (NP0221650)

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Record Information

Version

2.0

Created at

2022-09-05 23:16:59 UTC

Updated at

2022-09-05 23:16:59 UTC

NP-MRD ID

NP0221650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

N-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-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. n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid is found in Shigella flexneri. Based on a literature review very few articles have been published on N-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201172D          

 56 60  0  0  0  0            999 V2000
    1.4289   -6.6000    0.0000 C   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
    0.7145   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    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   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    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
   -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
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   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
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    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  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
  6  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 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
 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 40 53  1  0  0  0  0
 34 53  1  0  0  0  0
 53 54  1  0  0  0  0
 22 55  1  0  0  0  0
 16 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
    5.5853    2.6145   -2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847    2.1744   -1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922    3.1646   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    0.9525   -1.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964    0.5892   -0.1173 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9596   -0.7826    0.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8109   -0.6834    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -1.2595    0.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1992   -2.3615    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -2.2167    2.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9213   -2.4302    3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -0.9262    2.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3379   -1.2276    2.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.5030    0.8487 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4376    0.5265    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    0.3969   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3018    1.3069   -1.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    2.4500   -0.8694 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1002    3.5627   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    2.8880    0.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1347    3.1361    0.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    1.7842    1.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2230    1.5940    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    0.4922    0.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9600    0.3307   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -0.7552   -0.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6234   -1.4366   -1.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -1.1384   -2.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2713   -2.2683   -2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    0.0791   -1.9305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0101    0.4664   -3.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -0.3293   -0.7565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0699    0.6225   -0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3430    0.0724   -0.6081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0253    0.0230    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9679   -1.0185    0.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6512   -1.3592    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5475   -2.3909    1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9307   -0.6951   -0.6549 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2003   -0.6736   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6314    0.6597   -1.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4009    0.7901   -2.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1821    0.8763   -1.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9133    2.2436   -1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -0.5052    0.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3307    0.5949    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -0.2065    0.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1608    1.0277    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -1.4069    1.0952 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6570   -0.5939    2.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2388   -1.5934    0.0935 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2279   -2.9696   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625   -3.9594    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071   -0.6467   -0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0799    1.5471   -1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426    3.0565   -3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    3.3982   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    1.7884   -3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816    4.1524   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    1.3326    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153   -1.3560   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -1.6477   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -3.0426    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -2.2737    4.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -1.6228    3.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -3.4273    3.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -0.2128    2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.0447    3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.3618    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -0.6157   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007    2.3438   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    3.5131   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    4.5530   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    3.3731   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.8314    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    4.0552    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    2.1499    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    2.4561    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -0.3500    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -1.4466    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -0.8513   -3.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -2.8609   -3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -2.9350   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -1.7734   -3.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8877   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137    1.4392   -2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960   -1.2659   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395   -0.9853   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3893   -1.9037    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8904   -1.6856    2.4781 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>
NP0221650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(C)OC(OC3C(O)C(CO)OC(O)C3N=C(C)O)C2O)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H55NO23/c1-7-14(37)20(43)27(56-31-22(45)25(15(38)8(2)49-31)54-29-21(44)19(42)17(40)11(5-34)52-29)32(50-7)55-26-16(39)9(3)48-30(23(26)46)53-24-13(33-10(4)36)28(47)51-12(6-35)18(24)41/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)

> <INCHI_KEY>
AVNGBNQOGUZRNX-UHFFFAOYSA-N

> <FORMULA>
C32H55NO23

> <MOLECULAR_WEIGHT>
821.776

> <EXACT_MASS>
821.316487035

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.42187841307965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-6.343582967333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.467977948873067

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.594391053896519

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649396717809659

> <JCHEM_POLAR_SURFACE_AREA>
378.65000000000003

> <JCHEM_REFRACTIVITY>
172.56850000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334 -14.630   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.000 -21.560   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.669 -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      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.001 -14.630   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   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   55                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   55                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   53                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   40   34   54                                                  
CONECT   54   53                                                            
CONECT   55   22   16   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₂H₅₅NO₂₃

Average Mass

821.7760 Da

Monoisotopic Mass

821.31649 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(C)OC(OC3C(O)C(CO)OC(O)C3N=C(C)O)C2O)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C32H55NO23/c1-7-14(37)20(43)27(56-31-22(45)25(15(38)8(2)49-31)54-29-21(44)19(42)17(40)11(5-34)52-29)32(50-7)55-26-16(39)9(3)48-30(23(26)46)53-24-13(33-10(4)36)28(47)51-12(6-35)18(24)41/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)

InChI Key

AVNGBNQOGUZRNX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Shigella flexneri	LOTUS Database	35616633

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	-6.3	ChemAxon
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	378.65 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	172.57 m³·mol⁻¹	ChemAxon
Polarizability	80.42 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

162998581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (NP0221650)

MOL for NP0221650 (n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D MOL for NP0221650 (n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D SDF for NP0221650 (n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D-SDF for NP0221650 (n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

PDB for NP0221650 (n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D PDB for NP0221650 (n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

SMILES for NP0221650 (n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

INCHI for NP0221650 (n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

Structure for NP0221650 (n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D Structure for NP0221650 (n-(4-{[4-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)