MiMeDB: Showing metabocard for N,N',N'',N'''-tetraacetylchitotetraono-1,5-lactone (MMDBc0056161)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:18:30 UTC

Update Date

2022-08-12 20:09:36 UTC

Metabolite ID

MMDBc0056161

Metabolite Identification

Common Name

N,N',N'',N'''-tetraacetylchitotetraono-1,5-lactone

Description

CHEBI:143143 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 CHEBI:143143.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222182D          

 76 79  0  0  1  0            999 V2000
    4.2868    0.0000    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
    3.5724   -5.3625    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   -1.2375    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
   -2.1434   -2.8875    0.0000 C   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
    3.5724   -0.4125    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
    2.8579   -4.9500    0.0000 C   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
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 N   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
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   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
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
   -2.8579   -2.4750    0.0000 O   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
   -1.4289   -4.1250    0.0000 O   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
   -3.5724   -3.7125    0.0000 O   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
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  4  0  0  0
 10  2  1  4  0  0  0
 11  3  1  4  0  0  0
 12  4  1  4  0  0  0
 13  5  1  1  0  0  0
 14  6  1  1  0  0  0
 15  7  1  1  0  0  0
 16  8  1  1  0  0  0
 21 13  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 27 24  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33  9  2  0  0  0  0
 17 33  1  6  0  0  0
 34 10  2  0  0  0  0
 18 34  1  6  0  0  0
 35 11  2  0  0  0  0
 19 35  1  6  0  0  0
 36 12  2  0  0  0  0
 20 36  1  6  0  0  0
 37  5  1  0  0  0  0
 38  6  1  0  0  0  0
 39  7  1  0  0  0  0
 40  8  1  0  0  0  0
 41  9  1  0  0  0  0
 42 10  1  0  0  0  0
 43 11  1  0  0  0  0
 44 12  1  0  0  0  0
 21 45  1  6  0  0  0
 22 46  1  6  0  0  0
 23 47  1  1  0  0  0
 24 48  1  1  0  0  0
 25 49  1  1  0  0  0
 50 29  2  0  0  0  0
 51 14  1  0  0  0  0
 51 29  1  0  0  0  0
 52 13  1  0  0  0  0
 52 30  1  0  0  0  0
 53 16  1  0  0  0  0
 53 31  1  0  0  0  0
 54 15  1  0  0  0  0
 54 32  1  0  0  0  0
 26 55  1  1  0  0  0
 31 55  1  1  0  0  0
 27 56  1  1  0  0  0
 30 56  1  1  0  0  0
 28 57  1  1  0  0  0
 32 57  1  1  0  0  0
 13 58  1  6  0  0  0
 14 59  1  6  0  0  0
 15 60  1  6  0  0  0
 16 61  1  6  0  0  0
 17 62  1  1  0  0  0
 18 63  1  1  0  0  0
 19 64  1  1  0  0  0
 20 65  1  1  0  0  0
 21 66  1  1  0  0  0
 22 67  1  6  0  0  0
 23 68  1  6  0  0  0
 24 69  1  6  0  0  0
 25 70  1  6  0  0  0
 26 71  1  1  0  0  0
 27 72  1  1  0  0  0
 28 73  1  1  0  0  0
 30 74  1  6  0  0  0
 31 75  1  6  0  0  0
 32 76  1  6  0  0  0
M  END


  Mrv1652306172222182D          

 76 79  0  0  1  0            999 V2000
    4.2868    0.0000    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
    3.5724   -5.3625    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   -1.2375    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
   -2.1434   -2.8875    0.0000 C   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
    3.5724   -0.4125    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
    2.8579   -4.9500    0.0000 C   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
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 N   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
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   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
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
   -2.8579   -2.4750    0.0000 O   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
   -1.4289   -4.1250    0.0000 O   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
   -3.5724   -3.7125    0.0000 O   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
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  4  0  0  0
 10  2  1  4  0  0  0
 11  3  1  4  0  0  0
 12  4  1  4  0  0  0
 13  5  1  1  0  0  0
 14  6  1  1  0  0  0
 15  7  1  1  0  0  0
 16  8  1  1  0  0  0
 21 13  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 27 24  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33  9  2  0  0  0  0
 17 33  1  6  0  0  0
 34 10  2  0  0  0  0
 18 34  1  6  0  0  0
 35 11  2  0  0  0  0
 19 35  1  6  0  0  0
 36 12  2  0  0  0  0
 20 36  1  6  0  0  0
 37  5  1  0  0  0  0
 38  6  1  0  0  0  0
 39  7  1  0  0  0  0
 40  8  1  0  0  0  0
 41  9  1  0  0  0  0
 42 10  1  0  0  0  0
 43 11  1  0  0  0  0
 44 12  1  0  0  0  0
 21 45  1  6  0  0  0
 22 46  1  6  0  0  0
 23 47  1  1  0  0  0
 24 48  1  1  0  0  0
 25 49  1  1  0  0  0
 50 29  2  0  0  0  0
 51 14  1  0  0  0  0
 51 29  1  0  0  0  0
 52 13  1  0  0  0  0
 52 30  1  0  0  0  0
 53 16  1  0  0  0  0
 53 31  1  0  0  0  0
 54 15  1  0  0  0  0
 54 32  1  0  0  0  0
 26 55  1  1  0  0  0
 31 55  1  1  0  0  0
 27 56  1  1  0  0  0
 30 56  1  1  0  0  0
 28 57  1  1  0  0  0
 32 57  1  1  0  0  0
 13 58  1  6  0  0  0
 14 59  1  6  0  0  0
 15 60  1  6  0  0  0
 16 61  1  6  0  0  0
 17 62  1  1  0  0  0
 18 63  1  1  0  0  0
 19 64  1  1  0  0  0
 20 65  1  1  0  0  0
 21 66  1  1  0  0  0
 22 67  1  6  0  0  0
 23 68  1  6  0  0  0
 24 69  1  6  0  0  0
 25 70  1  6  0  0  0
 26 71  1  1  0  0  0
 27 72  1  1  0  0  0
 28 73  1  1  0  0  0
 30 74  1  6  0  0  0
 31 75  1  6  0  0  0
 32 76  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056161

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CO)OC(=O)[C@]([H])(N=C(C)O)[C@@]([H])(O)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-28,30-32,37-40,45-49H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,30+,31+,32+/m1/s1

> <INCHI_KEY>
ZWAGRNFKEYEKAL-GIWPWQNKSA-N

> <FORMULA>
C32H52N4O21

> <MOLECULAR_WEIGHT>
828.775

> <EXACT_MASS>
828.31240471

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.70699538553065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-4-hydroxy-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-6-{[(2R,3S,4R,5R)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-oxooxan-3-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <JCHEM_LOGP>
-5.931504389666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.301161606853636

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.872841695954474

> <JCHEM_PKA_STRONGEST_BASIC>
-3.634126278462859

> <JCHEM_POLAR_SURFACE_AREA>
394.1100000000001

> <JCHEM_REFRACTIVITY>
178.5107000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-4-hydroxy-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-6-{[(2R,3S,4R,5R)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-oxooxan-3-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   58  H   UNK     0      -5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.335 -10.780   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   13   37                                                       
CONECT    6   14   38                                                       
CONECT    7   15   39                                                       
CONECT    8   16   40                                                       
CONECT    9    1   33   41                                                  
CONECT   10    2   34   42                                                  
CONECT   11    3   35   43                                                  
CONECT   12    4   36   44                                                  
CONECT   13    5   21   52   58                                             
CONECT   14    6   26   51   59                                             
CONECT   15    7   27   54   60                                             
CONECT   16    8   28   53   61                                             
CONECT   17   23   29   33   62                                             
CONECT   18   22   30   34   63                                             
CONECT   19   25   31   35   64                                             
CONECT   20   24   32   36   65                                             
CONECT   21   13   22   45   66                                             
CONECT   22   18   21   46   67                                             
CONECT   23   17   26   47   68                                             
CONECT   24   20   27   48   69                                             
CONECT   25   19   28   49   70                                             
CONECT   26   14   23   55   71                                             
CONECT   27   15   24   56   72                                             
CONECT   28   16   25   57   73                                             
CONECT   29   17   50   51                                                  
CONECT   30   18   52   56   74                                             
CONECT   31   19   53   55   75                                             
CONECT   32   20   54   57   76                                             
CONECT   33    9   17                                                       
CONECT   34   10   18                                                       
CONECT   35   11   19                                                       
CONECT   36   12   20                                                       
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   29                                                            
CONECT   51   14   29                                                       
CONECT   52   13   30                                                       
CONECT   53   16   31                                                       
CONECT   54   15   32                                                       
CONECT   55   26   31                                                       
CONECT   56   27   30                                                       
CONECT   57   28   32                                                       
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₅₂N₄O₂₁

Average Mass

828.775

Monoisotopic Mass

828.31240471

IUPAC Name

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-4-hydroxy-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-6-{[(2R,3S,4R,5R)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-oxooxan-3-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)OC(=O)[C@]([H])(N=C(C)O)[C@@]([H])(O)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O

InChI Identifier

InChI=1S/C32H52N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-28,30-32,37-40,45-49H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,30+,31+,32+/m1/s1

InChI Key

ZWAGRNFKEYEKAL-GIWPWQNKSA-N

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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
O-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Amino saccharide
Delta_valerolactone
Delta valerolactone
Oxane
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-5.9	ChemAxon
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	394.11 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	178.51 m³·mol⁻¹	ChemAxon
Polarizability	79.71 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

137333895

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for N,N',N'',N'''-tetraacetylchitotetraono-1,5-lactone (MMDBc0056161)

MOL for #<Metabolite:0x00005645c9c6add0>

3D MOL for #<Metabolite:0x00005645c9c6add0>

3D SDF for #<Metabolite:0x00005645c9c6add0>

3D-SDF for #<Metabolite:0x00005645c9c6add0>

PDB for #<Metabolite:0x00005645c9c6add0>

3D PDB for #<Metabolite:0x00005645c9c6add0>

SMILES for #<Metabolite:0x00005645c9c6add0>

INCHI for #<Metabolite:0x00005645c9c6add0>

Structure for #<Metabolite:0x00005645c9c6add0>

3D Structure for #<Metabolite:0x00005645c9c6add0>