MiMeDB: Showing metabocard for AC326-Î± (MMDBc0020571)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:43:14 UTC

Update Date

2022-08-31 06:46:59 UTC

Metabolite ID

MMDBc0020571

Metabolite Identification

Common Name

AC326-Î±

Description

AC-326-alpha, also known as ac-326-a, 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. AC-326-alpha is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

AC326-α
  Mrv1652309242002312D          

110116  0  0  0  0            999 V2000
   -6.6000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    0.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875   -6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0625   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3000   -4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0625   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3625   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7750   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3625   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5375   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1250   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -8.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -9.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606   -9.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -9.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -8.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -3.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -2.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -2.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1692    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0877    3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  6  0  0  0
 16 23  1  0  0  0  0
 15 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 14 28  1  1  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
 43 44  1  0  0  0  0
 40 45  1  1  0  0  0
 39 46  1  6  0  0  0
 38 47  1  1  0  0  0
 32 48  1  1  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  6  0  0  0
 55 56  1  0  0  0  0
 52 57  1  1  0  0  0
 58 57  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 68 73  1  0  0  0  0
 61 74  1  6  0  0  0
 60 75  1  6  0  0  0
 59 76  1  1  0  0  0
 51 77  1  6  0  0  0
 50 78  1  1  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 31 82  1  6  0  0  0
 30 83  1  1  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
  6 87  1  0  0  0  0
 87 88  2  0  0  0  0
 87 89  1  0  0  0  0
  2 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 94 96  1  0  0  0  0
 94 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  2  0  0  0  0
 99101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  2  0  0  0  0
103105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  1  0  0  0  0
 18 13  1  0  0  0  0
 34 29  1  0  0  0  0
 42 37  1  0  0  0  0
 54 49  1  0  0  0  0
 63 58  1  0  0  0  0
 71 67  1  0  0  0  0
108102  1  0  0  0  0
M  END

AC326-α
  Mrv1652309242002312D          

110116  0  0  0  0            999 V2000
   -6.6000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    0.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875   -6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0625   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3000   -4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0625   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3625   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7750   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3625   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5375   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1250   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -8.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -9.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606   -9.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -9.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -8.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -3.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -2.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -2.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1692    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0877    3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  6  0  0  0
 16 23  1  0  0  0  0
 15 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 14 28  1  1  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
 43 44  1  0  0  0  0
 40 45  1  1  0  0  0
 39 46  1  6  0  0  0
 38 47  1  1  0  0  0
 32 48  1  1  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  6  0  0  0
 55 56  1  0  0  0  0
 52 57  1  1  0  0  0
 58 57  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 68 73  1  0  0  0  0
 61 74  1  6  0  0  0
 60 75  1  6  0  0  0
 59 76  1  1  0  0  0
 51 77  1  6  0  0  0
 50 78  1  1  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 31 82  1  6  0  0  0
 30 83  1  1  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
  6 87  1  0  0  0  0
 87 88  2  0  0  0  0
 87 89  1  0  0  0  0
  2 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 94 96  1  0  0  0  0
 94 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  2  0  0  0  0
 99101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  2  0  0  0  0
103105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  1  0  0  0  0
 18 13  1  0  0  0  0
 34 29  1  0  0  0  0
 42 37  1  0  0  0  0
 54 49  1  0  0  0  0
 63 58  1  0  0  0  0
 71 67  1  0  0  0  0
108102  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020571

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(=O)NC2=C(O)CCC2=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]2[C@@H](OP(O)(=O)OC[C@@H](OC\C=C(\C)CC\C=C\C(C)(C)CCC(=C)CC3C(=C)CCCC3(C)C)C(O)=O)O[C@H](C(N)=O)[C@@](C)(O)[C@@H]2OC(N)=O)O[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C69H108N5O35P/c1-29(14-11-12-20-67(6,7)22-18-30(2)24-34-31(3)15-13-21-68(34,8)9)19-23-97-40(60(91)92)28-99-110(95,96)109-65-55(56(108-66(71)93)69(10,94)57(107-65)58(70)89)106-62-43(73-33(5)78)46(83)53(39(102-62)27-98-63-50(87)47(84)44(81)37(25-75)100-63)103-61-42(72-32(4)77)45(82)52(38(26-76)101-61)104-64-51(88)48(85)49(86)54(105-64)59(90)74-41-35(79)16-17-36(41)80/h12,19-20,34,37-40,42-57,61-65,75-76,79,81-88,94H,2-3,11,13-18,21-28H2,1,4-10H3,(H2,70,89)(H2,71,93)(H,72,77)(H,73,78)(H,74,90)(H,91,92)(H,95,96)/b20-12+,29-19-/t34?,37-,38-,39-,40-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54+,55-,56-,57-,61+,62+,63-,64-,65-,69+/m1/s1

> <INCHI_KEY>
CJEVNOPGHRTYFE-VTLROXBYSA-N

> <FORMULA>
C69H108N5O35P

> <MOLECULAR_WEIGHT>
1598.597

> <EXACT_MASS>
1597.656247196

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
218

> <JCHEM_AVERAGE_POLARIZABILITY>
157.8147724882619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[({[(2R,3R,4R,5S,6S)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-5-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,6E)-11-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-3,8,8-trimethyldodeca-2,6,11-trien-1-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-3.7168926713333335

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5668317752305194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5819303469397035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9473494455784186

> <JCHEM_POLAR_SURFACE_AREA>
627.9000000000002

> <JCHEM_REFRACTIVITY>
370.7360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({[(2R,3R,4R,5S,6S)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-5-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-2-{[(2Z,6E)-11-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-3,8,8-trimethyldodeca-2,6,11-trien-1-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: AC326-α                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-20         0                                  
HETATM    1  C   UNK     0     -12.320  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.550  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.240  -2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.700  -2.667   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -3.080  -2.667   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -2.892  -4.196   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.892  -1.139   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -0.770   4.001   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.503   2.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.217   1.860   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       5.390  -1.334   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.540  -5.335   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.080  -8.002   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.080 -10.669   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.390 -12.003   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.160 -10.669   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.390  -9.336   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.700 -10.669   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.470  -9.336   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.160 -13.337   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.080 -13.337   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.540 -10.669   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.540  -8.002   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.080  -8.002   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.390  -6.668   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.160  -8.002   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.390  -9.336   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.850  -9.336   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.160 -10.669   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.390 -12.003   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.700  -8.002   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -8.470  -9.336   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.010  -9.336   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.780 -10.669   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -10.010 -12.003   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.470 -12.003   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -7.700 -10.669   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -7.700 -13.337   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.160 -13.337   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0      -8.470 -14.670   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      -7.700 -16.004   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -6.168 -16.165   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -5.848 -17.671   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -7.182 -18.441   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -8.326 -17.411   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -9.833 -17.731   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -5.138 -15.021   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -10.780 -13.337   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -12.320 -10.669   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -10.780  -8.002   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -6.160  -5.335   0.000  0.00  0.00           O+0
HETATM   78  N   UNK     0      -3.080  -5.335   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -0.470  -6.442   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -1.116  -3.854   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -3.034  -4.962   0.000  0.00  0.00           O+0
HETATM   83  N   UNK     0      -1.540  -2.667   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -4.007  -3.897   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -4.007  -1.437   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -7.700   0.000   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -6.930   1.334   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -9.240   0.000   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0     -12.320  -2.667   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -13.860  -2.667   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -14.630  -1.334   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -16.170  -1.334   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -16.940   0.000   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -18.274  -0.770   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -15.606   0.770   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -17.710   1.334   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -16.940   2.667   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -17.710   4.001   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -19.250   4.001   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -16.940   5.335   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -17.710   6.668   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -16.940   8.002   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -15.400   8.002   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -17.710   9.336   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     -19.250   9.336   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0     -20.020   8.002   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0     -19.250   6.668   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0     -18.983   5.152   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0     -20.697   6.142   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   90                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   87                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   22   23                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   14   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   83                                                  
CONECT   31   30   32   82                                                  
CONECT   32   31   33   48                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   47                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   38                                                            
CONECT   48   32   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   78                                                  
CONECT   51   50   52   77                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   52   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   76                                                  
CONECT   60   59   61   75                                                  
CONECT   61   60   62   74                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   71                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   67                                                  
CONECT   72   71                                                            
CONECT   73   68                                                            
CONECT   74   61                                                            
CONECT   75   60                                                            
CONECT   76   59                                                            
CONECT   77   51                                                            
CONECT   78   50   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   31                                                            
CONECT   83   30   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87    6   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90    2   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95   96   97                                             
CONECT   95   94                                                            
CONECT   96   94                                                            
CONECT   97   94   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99  102                                                       
CONECT  102  101  103  108                                                  
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109  110  102                                             
CONECT  109  108                                                            
CONECT  110  108                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  232    0
END

Synonyms

Value	Source
AC-326-a	Generator
AC-326-α	Generator

Molecular Formula

C₆₉H₁₀₈N₅O₃₅P

Average Mass

1598.597

Monoisotopic Mass

1597.656247196

IUPAC Name

(2R)-3-[({[(2R,3R,4R,5S,6S)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-5-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,6E)-11-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-3,8,8-trimethyldodeca-2,6,11-trien-1-yl]oxy}propanoic acid

Traditional Name

(2R)-3-({[(2R,3R,4R,5S,6S)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-5-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-2-{[(2Z,6E)-11-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-3,8,8-trimethyldodeca-2,6,11-trien-1-yl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(=O)NC2=C(O)CCC2=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]2[C@@H](OP(O)(=O)OC[C@@H](OC\C=C(\C)CC\C=C\C(C)(C)CCC(=C)CC3C(=C)CCCC3(C)C)C(O)=O)O[C@H](C(N)=O)[C@@](C)(O)[C@@H]2OC(N)=O)O[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C69H108N5O35P/c1-29(14-11-12-20-67(6,7)22-18-30(2)24-34-31(3)15-13-21-68(34,8)9)19-23-97-40(60(91)92)28-99-110(95,96)109-65-55(56(108-66(71)93)69(10,94)57(107-65)58(70)89)106-62-43(73-33(5)78)46(83)53(39(102-62)27-98-63-50(87)47(84)44(81)37(25-75)100-63)103-61-42(72-32(4)77)45(82)52(38(26-76)101-61)104-64-51(88)48(85)49(86)54(105-64)59(90)74-41-35(79)16-17-36(41)80/h12,19-20,34,37-40,42-57,61-65,75-76,79,81-88,94H,2-3,11,13-18,21-28H2,1,4-10H3,(H2,70,89)(H2,71,93)(H,72,77)(H,73,78)(H,74,90)(H,91,92)(H,95,96)/b20-12+,29-19-/t34?,37-,38-,39-,40-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54+,55-,56-,57-,61+,62+,63-,64-,65-,69+/m1/s1

InChI Key

CJEVNOPGHRTYFE-VTLROXBYSA-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
Glycosyl compound
O-glycosyl compound
Glyceric_acid
Dialkyl phosphate
Alkyl phosphate
Pyran
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Acetamide
Vinylogous acid
Carbamic acid ester
Tertiary alcohol
Cyclic ketone
Carboxamide group
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Acetal
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organic nitrogen compound
Aldehyde
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
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
Water Solubility	0.12 g/L	ALOGPS
logP	0.96	ALOGPS
logP	-3.7	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	627.9 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	370.74 m³·mol⁻¹	ChemAxon
Polarizability	157.81 Å³	ChemAxon
Number of Rings	7	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

Not Available

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
Bacteria	Actinobacteria	1	Human ; Human feces; Human saliva; Human urine; Human supragingival plaque; Human sputum; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

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

78443620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101025162

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for AC326-Î± (MMDBc0020571)

MOL for #<Metabolite:0x00007fdb48dfba80>

3D MOL for #<Metabolite:0x00007fdb48dfba80>

3D SDF for #<Metabolite:0x00007fdb48dfba80>

3D-SDF for #<Metabolite:0x00007fdb48dfba80>

PDB for #<Metabolite:0x00007fdb48dfba80>

3D PDB for #<Metabolite:0x00007fdb48dfba80>

SMILES for #<Metabolite:0x00007fdb48dfba80>

INCHI for #<Metabolite:0x00007fdb48dfba80>

Structure for #<Metabolite:0x00007fdb48dfba80>

3D Structure for #<Metabolite:0x00007fdb48dfba80>